{"text_format":"3","workbook":"xlsx","n_sheets":1,"sheets":["Sheet 1"],"cells_cut":8,"read":"whole","date_system":"1900"}

{"sheet":"Sheet 1","index":0,"n_rows":70398,"n_cols":33,"rows_kept":2250,"cut":true,"bounds":{"rows_first":1000,"rows_last":250,"rows_between":1000,"halvings":1}}
["ID_main","ID_other","CompoundName_main","CompoundName_other","CAS_main","CAS_other","source_SMILES","Mixture_component","Database","InChIKey_QSARr","InChI_QSARr","Canonical_SMILES_QSARr","InChIKey_MSr","InChI_MSr","Canonical_SMILES_MSr","molecular_formula","charge","monoisotopic_Mass","[M+H]+","[M+Na]+","[M+NH4]+","[M-H]-","[M+acetate]-","XLogP","organometallic.compounds","product_name","data_type","product_use_category","product_use_category_description","harmonized_functional_use","reported_functional_use","cassette","source"]
["115342",{"$error":"#N/A"},"Thiocamphor",{"$error":"#N/A"},"7519-74-6",{"$error":"#N/A"},"CC1(C)C2CCC1(C)C(=S)C2",false,"cp_cat","AAADKYXUTOBAGS-UHFFFAOYSA-N","InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3","S=C1CC2C(C1(C)CC2)(C)C","AAADKYXUTOBAGS-UHFFFAOYSA-N","InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3","S=C1CC2C(C1(C)CC2)(C)C","C10H16S1",0,"168.097271242","169.104547694","191.086492322","186.1310968","167.08999479",227.111124158,2.378,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10689","10690","Sodium hydroxytriphenylborate","sodium hydroxytriphenylborate(1-);Borate (1-), hydroxytriphenyl-, sodium","12113-07-4",{"$error":"#N/A"},"[Na+].O[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1;[Na+].O[B-](c1ccccc1)(c2ccccc2)c3ccccc3",false,"kemimarket;cp_cat;oecd_hpv","AAAHTTDMVMAHMO-UHFFFAOYSA-N","InChI=1S/C18H16BO/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H/q-1","O[B-](c1ccccc1)(c1ccccc1)c1ccccc1","AAAHTTDMVMAHMO-UHFFFAOYSA-N","InChI=1S/C18H16BO/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H/q-1","O[B-](c1ccccc1)(c1ccccc1)c1ccccc1","C18H16B1O1",-1,"259.129420632","260.136697084","282.118641712","277.16324619","258.12214418",318.143273548,5.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74565","75996","triphenylmethane","Triphenylcarbenium hexachloroantimonate","519-73-3","52704-88-8","c1ccc(cc1)C(c2ccccc2)c3ccccc3;Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl.C1=CC=C(C=C1)[C+](C1=CC=CC=C1)C1=CC=CC=C1",false,"cp_cat;t3db","AAAQKTZKLRYKHR-UHFFFAOYSA-N","InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H","c1ccc(cc1)C(c1ccccc1)c1ccccc1","AAAQKTZKLRYKHR-UHFFFAOYSA-N","InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H","c1ccc(cc1)C(c1ccccc1)c1ccccc1","C19H16",0,"244.125200512","245.132476964","267.114421592","262.15902607","243.11792406",303.139053428,5.655,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"consumer_use_ACToRUseDB = 1; detected = 1; paper = 1; personal_care = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["27534",{"$error":"#N/A"},"cis-decahydro-1-methylquinoline",{"$error":"#N/A"},"16726-25-3",{"$error":"#N/A"},"CN1CCCC2CCCCC12",false,"reach_annex_iii","AAARTTJTRNAYHQ-UHFFFAOYSA-N","InChI=1S/C10H19N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h9-10H,2-8H2,1H3","CN1CCCC2C1CCCC2","AAARTTJTRNAYHQ-UHFFFAOYSA-N","InChI=1S/C10H19N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h9-10H,2-8H2,1H3","CN1CCCC2C1CCCC2","C10H19N1",0,"153.151749618","154.15902607","176.140970698","171.185575176","152.144473166",212.165602534,2.271,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["130130",{"$error":"#N/A"},"trans-decahydro-1-methylquinoline",{"$error":"#N/A"},"875-63-8",{"$error":"#N/A"},"CN1CCC[C@@H]2CCCC[C@@H]12",false,"reach_annex_iii","AAARTTJTRNAYHQ-UHFFFAOYSA-N","InChI=1S/C10H19N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h9-10H,2-8H2,1H3","CN1CCCC2C1CCCC2","AAARTTJTRNAYHQ-VHSXEESVSA-N","InChI=1S/C10H19N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h9-10H,2-8H2,1H3/t9-,10+/m0/s1","CN1CCC[C@H]2[C@H]1CCCC2","C10H19N1",0,"153.151749618","154.15902607","176.140970698","171.185575176","152.144473166",212.165602534,2.271,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67170",{"$error":"#N/A"},"2-methylpentane-1,5-diol",{"$error":"#N/A"},"42856-62-2",{"$error":"#N/A"},"CC(CO)CCCO",false,"reach_annex_iii","AAAWJUMVTPNRDT-UHFFFAOYSA-N","InChI=1S/C6H14O2/c1-6(5-8)3-2-4-7/h6-8H,2-5H2,1H3","OCCCC(CO)C","AAAWJUMVTPNRDT-UHFFFAOYSA-N","InChI=1S/C6H14O2/c1-6(5-8)3-2-4-7/h6-8H,2-5H2,1H3","OCCCC(CO)C","C6H14O2",0,"118.099379688","119.10665614","141.088600768","136.133205246","117.092103236",177.113232604,0.163,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92738",{"$error":"#N/A"},"1,3-diiodopropane","Propane, 1,3-diiodo-","627-31-6",{"$error":"#N/A"},"ICCCI",false,"kemimarket;reach_annex_iii","AAAXMNYUNVCMCJ-UHFFFAOYSA-N","InChI=1S/C3H6I2/c4-2-1-3-5/h1-3H2","ICCCI","AAAXMNYUNVCMCJ-UHFFFAOYSA-N","InChI=1S/C3H6I2/c4-2-1-3-5/h1-3H2","ICCCI","C3H6I2",0,"295.855896192","296.863172644","318.845117272","313.88972175","294.84861974",354.869749108,3.174,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30487","92952","Isopropyl 2-butenoate","2-Butenoic acid, 1-methylethyl ester, (2E)-;Isopropyl crotonate;Isopropyl Crotonate","18060-77-0","6284-46-4","C/C=C/C(=O)OC(C)C",false,"reach_annex_iii;efsa;cp_cat","AABBHSMFGKYLKE-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3","CC=CC(=O)OC(C)C","AABBHSMFGKYLKE-SNAWJCMRSA-N","InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+","C/C=C/C(=O)OC(C)C","C7H12O2",0,"128.083729624","129.091006076","151.072950704","146.117555182","127.076453172",187.09758254,1.94,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["12765",{"$error":"#N/A"},"LASIOCARPINE N-OXIDE",{"$error":"#N/A"},"127-30-0",{"$error":"#N/A"},"COC(C)C(O)(C(=O)OCC1=CC[N+]2([O-])CCC(OC(=O)C(/C)=C/C)C12)C(C)(C)O",false,"cp_cat","AABILZKQMVKFHP-UHFFFAOYSA-N","InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3","COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C","AABILZKQMVKFHP-NTUHNPAUSA-N","InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7+","COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)/C(=C/C)/C)[O-])O)C","C21H33N1O8",0,"427.220617026","428.227893478","450.209838106","445.254442584","426.213340574",486.234469942,-0.167,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37304","37305","Hydromorphinol [INN:BAN:DCF]","Hydromorphinol","2183-56-4",{"$error":"#N/A"},"CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CC[C@@H]4O)=C35;CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CC[C@@H]4O)c35",false,"kemimarket;mzclouddb;reach_annex_iii;cp_cat","AABLHGPVOULICI-UHFFFAOYSA-N","InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3","OC1CCC2(C34C1Oc1c4c(CC2N(CC3)C)ccc1O)O","AABLHGPVOULICI-BRJGLHKUSA-N","InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1","O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O)O","C17H21N1O4",0,"303.147058162","304.154334614","326.136279242","321.18088372","302.13978171",362.160911078,-0.166,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 3; dea_abuse_concern = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["44711","44712","N-Butoxy-4-methoxynaphthoimide","N-butoxy-4-methoxynaphthoimide","25826-31-7",{"$error":"#N/A"},"CCCCON1C(=O)C2=CC=CC3=C(OC)C=CC(C1=O)=C23;CCCCON1C(=O)c2cccc3c(OC)ccc(C1=O)c23",false,"kemimarket;reach_annex_iii","AABXRMHVHPQKKP-UHFFFAOYSA-N","InChI=1S/C17H17NO4/c1-3-4-10-22-18-16(19)12-7-5-6-11-14(21-2)9-8-13(15(11)12)17(18)20/h5-9H,3-4,10H2,1-2H3","CCCCOn1c(=O)c2cccc3c2c(c1=O)ccc3OC","AABXRMHVHPQKKP-UHFFFAOYSA-N","InChI=1S/C17H17NO4/c1-3-4-10-22-18-16(19)12-7-5-6-11-14(21-2)9-8-13(15(11)12)17(18)20/h5-9H,3-4,10H2,1-2H3","CCCCOn1c(=O)c2cccc3c2c(c1=O)ccc3OC","C17H17N1O4",0,"299.115758034","300.123034486","322.104979114","317.149583592","298.108481582",358.12961095000003,3.574,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109540",{"$error":"#N/A"},"2,2-dichlorovinyl 2-ethylsulphinylethyl methyl phosphate",{"$error":"#N/A"},"7076-53-1",{"$error":"#N/A"},"CC[S](=O)CCO[P](=O)(OC)OC=C(Cl)Cl",false,"reach_annex_iii","AACILMLPSLEQMF-UHFFFAOYSA-N","InChI=1S/C7H13Cl2O5PS/c1-3-16(11)5-4-13-15(10,12-2)14-6-7(8)9/h6H,3-5H2,1-2H3","CCS(=O)CCOP(=O)(OC=C(Cl)Cl)OC","AACILMLPSLEQMF-UHFFFAOYSA-N","InChI=1S/C7H13Cl2O5PS/c1-3-16(11)5-4-13-15(10,12-2)14-6-7(8)9/h6H,3-5H2,1-2H3","CCS(=O)CCOP(=O)(OC=C(Cl)Cl)OC","C7H13Cl2O5P1S1",0,"309.959836156","310.967112608","332.949057236","327.993661714","308.952559704",368.973689072,0.572,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124688",{"$error":"#N/A"},"eticlopride",{"$error":"#N/A"},"84226-12-0",{"$error":"#N/A"},"CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC",false,"cp_cat","AADCDMQTJNYOSS-UHFFFAOYSA-N","InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)","CCN1CCCC1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl","AADCDMQTJNYOSS-LBPRGKRZSA-N","InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1","CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl","C17H25Cl1N2O3",0,"340.15537039","341.162646842","363.14459147","358.189195948","339.148093938",399.169223306,3.925,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["27370",{"$error":"#N/A"},"Dimethyl a,a'-dichlorotricyclo[3.3.1.13,7]decane-1,3-diacetate",{"$error":"#N/A"},"16668-48-7",{"$error":"#N/A"},"COC(=O)C(Cl)C12CC3CC(C1)CC(C3)(C2)C(Cl)C(=O)OC",false,"reach_annex_iii","AADCSFJSFODVPA-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O4/c1-21-13(19)11(17)15-4-9-3-10(5-15)7-16(6-9,8-15)12(18)14(20)22-2/h9-12H,3-8H2,1-2H3","COC(=O)C(C12CC3CC(C1)CC(C2)(C3)C(C(=O)OC)Cl)Cl","AADCSFJSFODVPA-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O4/c1-21-13(19)11(17)15-4-9-3-10(5-15)7-16(6-9,8-15)12(18)14(20)22-2/h9-12H,3-8H2,1-2H3","COC(=O)C(C12CC3CC(C1)CC(C2)(C3)C(C(=O)OC)Cl)Cl","C16H22Cl2O4",0,"348.089514604","349.096791056","371.078735684","366.123340162","347.082238152",407.10336752,3.509,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55660",{"$error":"#N/A"},"trans-N-(2,3-diphenylaziridin-1-yl)phthalimide",{"$error":"#N/A"},"33474-61-2",{"$error":"#N/A"},"O=C1N(N2C(C2c3ccccc3)c4ccccc4)C(=O)c5ccccc15",false,"reach_annex_iii","AADFBKFELOITOB-UHFFFAOYSA-N","InChI=1S/C22H16N2O2/c25-21-17-13-7-8-14-18(17)22(26)24(21)23-19(15-9-3-1-4-10-15)20(23)16-11-5-2-6-12-16/h1-14,19-20H","O=C1N(N2C(C2c2ccccc2)c2ccccc2)C(=O)c2c1cccc2","AADFBKFELOITOB-UHFFFAOYSA-N","InChI=1S/C22H16N2O2/c25-21-17-13-7-8-14-18(17)22(26)24(21)23-19(15-9-3-1-4-10-15)20(23)16-11-5-2-6-12-16/h1-14,19-20H","O=C1N(N2C(C2c2ccccc2)c2ccccc2)C(=O)c2c1cccc2","C22H16N2O2",0,"340.121177772","341.128454224","363.110398852","358.15500333","339.11390132",399.135030688,4.083,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118676","118677","N,N'-Bis(2-((4,6-diamino-1,3,5-triazin-2-yl)amino)ethyl)-1,3,5-triazine-2,4,6-triamine","N,N'-bis[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-triamine","78326-97-3",{"$error":"#N/A"},"NC1=NC(NCCNC2=NC(NCCNC3=NC(N)=NC(N)=N3)=NC(N)=N2)=NC(N)=N1;Nc1nc(N)nc(NCCNc2nc(N)nc(NCCNc3nc(N)nc(N)n3)n2)n1",false,"kemimarket;reach_annex_iii","AADKOQARFMAFHR-UHFFFAOYSA-N","InChI=1S/C13H22N18/c14-5-23-6(15)26-10(25-5)19-1-3-21-12-29-9(18)30-13(31-12)22-4-2-20-11-27-7(16)24-8(17)28-11/h1-4H2,(H5,14,15,19,23,25,26)(H5,16,17,20,24,27,28)(H4,18,21,22,29,30,31)","Nc1nc(NCCNc2nc(N)nc(n2)N)nc(n1)NCCNc1nc(N)nc(n1)N","AADKOQARFMAFHR-UHFFFAOYSA-N","InChI=1S/C13H22N18/c14-5-23-6(15)26-10(25-5)19-1-3-21-12-29-9(18)30-13(31-12)22-4-2-20-11-27-7(16)24-8(17)28-11/h1-4H2,(H5,14,15,19,23,25,26)(H5,16,17,20,24,27,28)(H4,18,21,22,29,30,31)","Nc1nc(NCCNc2nc(N)nc(n2)N)nc(n1)NCCNc1nc(N)nc(n1)N","C13H22N18",0,"430.227482884","431.234759336","453.216703964","448.261308442","429.220206432",489.2413358,-2.672,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103438",{"$error":"#N/A"},"PIRNABIN",{"$error":"#N/A"},"68298-00-0",{"$error":"#N/A"},"CC1CCC2=C(C1)c3c(OC(C)=O)cc(C)cc3OC2(C)C",false,"cp_cat","AADNQNOXNWEYHS-UHFFFAOYSA-N","InChI=1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3","CC1CCC2=C(C1)c1c(OC(=O)C)cc(cc1OC2(C)C)C","AADNQNOXNWEYHS-UHFFFAOYSA-N","InChI=1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3","CC1CCC2=C(C1)c1c(OC(=O)C)cc(cc1OC2(C)C)C","C19H24O3",0,"300.172544628","301.17982108","323.161765708","318.206370186","299.165268176",359.186397544,4.424,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18118",{"$error":"#N/A"},"S-octyl chlorothioformate",{"$error":"#N/A"},"13889-96-8",{"$error":"#N/A"},"CCCCCCCCSC(Cl)=O",false,"reach_annex_iii","AADUTVXTSYIBNU-UHFFFAOYSA-N","InChI=1S/C9H17ClOS/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3","CCCCCCCCSC(=O)Cl","AADUTVXTSYIBNU-UHFFFAOYSA-N","InChI=1S/C9H17ClOS/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3","CCCCCCCCSC(=O)Cl","C9H17Cl1O1S1",0,"208.068863604","209.076140056","231.058084684","226.102689162","207.061587152",267.08271652,4.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13050",{"$error":"#N/A"},"discodermolide",{"$error":"#N/A"},"127943-53-7",{"$error":"#N/A"},"C[C@@H](C\\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)\\C=C/C=C",false,"cp_cat","AADVCYNFEREWOS-UHFFFAOYSA-N","InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)","C=CC=CC(C(C(C(C(CC(=CC(C(C(C=CC(CC1OC(=O)C(C(C1C)O)C)O)C)O)C)C)C)O)C)OC(=O)N)C","AADVCYNFEREWOS-OBRABYBLSA-N","InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1","C=C/C=C\\[C@@H]([C@@H]([C@H]([C@@H]([C@H](C/C(=C\\[C@@H]([C@H]([C@H](/C=C\\[C@H](C[C@@H]1OC(=O)[C@@H]([C@H]([C@H]1C)O)C)O)C)O)C)/C)C)O)C)OC(=O)N)C","C33H55N1O8",0,"593.39276773","594.400044182","616.38198881","611.426593288","592.385491278",652.406620646,3.586,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75135","75136","yohimbic acid","Yohimbic acid","522-87-2",{"$error":"#N/A"},"O.O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(O)=O;O[C@H]1CC[C@H]2CN3CCC4=C(NC5=C4C=CC=C5)[C@@H]3C[C@@H]2[C@H]1C(O)=O",false,"reach_annex_iii;cp_cat;kemimarket","AADVZSXPNRLYLV-UHFFFAOYSA-N","InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)","OC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1","AADVZSXPNRLYLV-GKMXPDSGSA-N","InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1","OC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1","C20H24N2O3",0,"340.178692648","341.1859691","363.167913728","358.212518206","339.171416196",399.192545564,2.401,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["120978",{"$error":"#N/A"},"3-methoxy-4-nitrobenzyl alcohol",{"$error":"#N/A"},"80866-88-2",{"$error":"#N/A"},"COc1cc(CO)ccc1[N+]([O-])=O",false,"reach_annex_iii","AADYWCBPJZAJNU-UHFFFAOYSA-N","InChI=1S/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3","COc1cc(CO)ccc1[N+](=O)[O-]","AADYWCBPJZAJNU-UHFFFAOYSA-N","InChI=1S/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3","COc1cc(CO)ccc1[N+](=O)[O-]","C8H9N1O4",0,"183.053157778","184.06043423","206.042378858","201.086983336","182.045881326",242.067010694,1.018,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["48046","48047","4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid","4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoic acid","27854-30-4",{"$error":"#N/A"},"C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O;OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"norman;pfastrier;sfishfluoro;stoffident","AAEJJSZYNKXKSW-UHFFFAOYSA-N","InChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)","OC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","AAEJJSZYNKXKSW-UHFFFAOYSA-N","InChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)","OC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C9H5F13O2",0,"392.008196","393.015472452","414.99741708","410.042021558","391.000919548",451.022048916,5.938,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112598","112599;112600","Prometryn","prometryn","7287-19-6",{"$error":"#N/A"},"CC(C)NC1=NC(=NC(=N1)SC)NC(C)C;CSC1=NC(NC(C)C)=NC(NC(C)C)=N1;CSc1nc(NC(C)C)nc(NC(C)C)n1",false,"norman;dntscreen;kemimarket;massbankref;mzclouddb;nemilist;normanct15;normanpri;stoffident;tox21sl;toxcast;trirelease;ujibade;t3db;reach_annex_iii;cp_cat;ec_eds;tedx2","AAEVYOVXGOFMJO-UHFFFAOYSA-N","InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)","CSc1nc(NC(C)C)nc(n1)NC(C)C","AAEVYOVXGOFMJO-UHFFFAOYSA-N","InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)","CSc1nc(NC(C)C)nc(n1)NC(C)C","C10H19N5S1",0,"241.136116388","242.14339284","264.125337468","259.169941946","240.128839936",300.149969304,2.244,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 103; food_residue = 26; active_ingredient = 20; detected = 14; drinking_water_contaminant = 14; agrochemical = 11; crop = 11; ground_water_contaminant = 4; biocide = 2; food_additive = 2; herbicide = 1; pesticide_ACToRUseDB = 1; pesticide_conventional = 1","ACToR Assays and Lists = 140; ACToR UseDB = 1"]
["8860",{"$error":"#N/A"},"BDE-197",{"$error":"#N/A"},"117964-21-3",{"$error":"#N/A"},"BrC1=CC(Br)=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C1Br",false,"nistsrm2585","AAFUUKPTSPVXJH-UHFFFAOYSA-N","InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H","Brc1cc(Br)c(c(c1Oc1c(Br)cc(c(c1Br)Br)Br)Br)Br","AAFUUKPTSPVXJH-UHFFFAOYSA-N","InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H","Brc1cc(Br)c(c(c1Oc1c(Br)cc(c(c1Br)Br)Br)Br)Br","C12H2Br8O1",0,"793.357267884","794.364544336","816.346488964","811.391093442","792.349991432",852.3711208,9.887,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26511",{"$error":"#N/A"},"3,3'-(p-phenylene)diacrylic acid","3,3'-(1,4-Phenylene)bis-2-propenoic acid","16323-43-6",{"$error":"#N/A"},"OC(=O)/C=C/c1ccc(\\C=C\\C(O)=O)cc1",false,"reach_annex_iii","AAFXQFIGKBLKMC-UHFFFAOYSA-N","InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)","OC(=O)C=Cc1ccc(cc1)C=CC(=O)O","AAFXQFIGKBLKMC-KQQUZDAGSA-N","InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+","OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O","C12H10O4",0,"218.0579088","219.065185252","241.04712988","236.091734358","217.050632348",277.071761716,1.796,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26512",{"$error":"#N/A"},"3,3'-(p-phenylene)diacrylic acid","3,3'-(1,4-Phenylene)bis-2-propenoic acid","16323-43-6",{"$error":"#N/A"},"OC(=O)C=CC1=CC=C(C=CC(O)=O)C=C1",false,"kemimarket;tox21sl","AAFXQFIGKBLKMC-UHFFFAOYSA-N","InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)","OC(=O)C=Cc1ccc(cc1)C=CC(=O)O","AAFXQFIGKBLKMC-UHFFFAOYSA-N","InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)","OC(=O)C=Cc1ccc(cc1)C=CC(=O)O","C12H10O4",0,"218.0579088","219.065185252","241.04712988","236.091734358","217.050632348",277.071761716,1.796,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96879",{"$error":"#N/A"},"SOPHOCARPINE",{"$error":"#N/A"},"6483-15-4",{"$error":"#N/A"},"[Br-].O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34.[H+]",false,"cosing","AAGFPTSOPGCENQ-UHFFFAOYSA-N","InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2","O=C1C=CCC2N1CC1CCCN3C1C2CCC3","AAGFPTSOPGCENQ-JLNYLFASSA-N","InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1","O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3","C15H22N2O1",0,"246.173213344","247.180489796","269.162434424","264.207038902","245.165936892",305.18706626,1.27,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106161",{"$error":"#N/A"},"4-(1-chloro-2-methylpropyl)toluene",{"$error":"#N/A"},"68857-83-0",{"$error":"#N/A"},"CC(C)C(Cl)c1ccc(C)cc1",false,"reach_annex_iii","AAGFTZAYXBVFGB-UHFFFAOYSA-N","InChI=1S/C11H15Cl/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3","CC(C(c1ccc(cc1)C)Cl)C","AAGFTZAYXBVFGB-UHFFFAOYSA-N","InChI=1S/C11H15Cl/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3","CC(C(c1ccc(cc1)C)Cl)C","C11H15Cl1",0,"182.08622819","183.093504642","205.07544927","200.120053748","181.078951738",241.100081106,3.87,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59719",{"$error":"#N/A"},"Disodium 4,4'-bis[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",{"$error":"#N/A"},"3654-78-2",{"$error":"#N/A"},"[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccc(\\C=C\\c3ccc(Nc4nc(nc(n4)N(CCO)CCO)N(CCO)CCO)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)nc(n1)N(CCO)CCO",false,"reach_annex_iii","AAGJMBKOYACKIZ-UHFFFAOYSA-N","InChI=1S/C36H52N12O14S2/c49-15-7-45(8-16-50)33-39-31(40-34(43-33)46(9-17-51)10-18-52)37-27-5-3-25(29(23-27)63(57,58)59)1-2-26-4-6-28(24-30(26)64(60,61)62)38-32-41-35(47(11-19-53)12-20-54)44-36(42-32)48(13-21-55)14-22-56/h1-6,23-24,49-56H,7-22H2,(H,57,58,59)(H,60,61,62)(H,37,39,40,43)(H,38,41,42,44)","OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(nc(n2)N(CCO)CCO)N(CCO)CCO)nc(n1)N(CCO)CCO)CCO","AAGJMBKOYACKIZ-OWOJBTEDSA-N","InChI=1S/C36H52N12O14S2/c49-15-7-45(8-16-50)33-39-31(40-34(43-33)46(9-17-51)10-18-52)37-27-5-3-25(29(23-27)63(57,58)59)1-2-26-4-6-28(24-30(26)64(60,61)62)38-32-41-35(47(11-19-53)12-20-54)44-36(42-32)48(13-21-55)14-22-56/h1-6,23-24,49-56H,7-22H2,(H,57,58,59)(H,60,61,62)(H,37,39,40,43)(H,38,41,42,44)/b2-1+","OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)Nc2nc(nc(n2)N(CCO)CCO)N(CCO)CCO)nc(n1)N(CCO)CCO)CCO","C36H52N12O14S2",0,"940.316735924","941.324012376","963.305957004","958.350561482","939.309459472",999.33058884,-2.868,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113915",{"$error":"#N/A"},"4'-(dimethylamino)-2'-hydroxychalcone",{"$error":"#N/A"},"73981-11-0",{"$error":"#N/A"},"CN(C)c1ccc(c(O)c1)C(=O)\\C=C\\c2ccccc2",false,"reach_annex_iii","AAGLVZPFFWULCV-UHFFFAOYSA-N","InChI=1S/C17H17NO2/c1-18(2)14-9-10-15(17(20)12-14)16(19)11-8-13-6-4-3-5-7-13/h3-12,20H,1-2H3","O=C(c1ccc(cc1O)N(C)C)C=Cc1ccccc1","AAGLVZPFFWULCV-DHZHZOJOSA-N","InChI=1S/C17H17NO2/c1-18(2)14-9-10-15(17(20)12-14)16(19)11-8-13-6-4-3-5-7-13/h3-12,20H,1-2H3/b11-8+","O=C(c1ccc(cc1O)N(C)C)/C=C/c1ccccc1","C17H17N1O2",0,"267.125928794","268.133205246","290.115149874","285.159754352","266.118652342",326.13978171,4.08,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50801",{"$error":"#N/A"},"Ethylylidene triacetate",{"$error":"#N/A"},"2983-35-9",{"$error":"#N/A"},"CC(=O)OCC(OC(C)=O)OC(C)=O",false,"kemimarket;reach_annex_iii","AAGNGQHUXRGJEP-UHFFFAOYSA-N","InChI=1S/C8H12O6/c1-5(9)12-4-8(13-6(2)10)14-7(3)11/h8H,4H2,1-3H3","CC(=O)OCC(OC(=O)C)OC(=O)C","AAGNGQHUXRGJEP-UHFFFAOYSA-N","InChI=1S/C8H12O6/c1-5(9)12-4-8(13-6(2)10)14-7(3)11/h8H,4H2,1-3H3","CC(=O)OCC(OC(=O)C)OC(=O)C","C8H12O6",0,"204.063388104","205.070664556","227.052609184","222.097213662","203.056111652",263.07724102,0.477,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112273",{"$error":"#N/A"},"1-methyl-4-(1-methylethylidene)cyclohexyl propionate",{"$error":"#N/A"},"72596-22-6",{"$error":"#N/A"},"CCC(=O)O[C]1(C)CC[C](CC1)=[C](C)C",false,"reach_annex_iii","AAGPAPGSTAMBHM-UHFFFAOYSA-N","InChI=1S/C13H22O2/c1-5-12(14)15-13(4)8-6-11(7-9-13)10(2)3/h5-9H2,1-4H3","CCC(=O)OC1(C)CCC(=C(C)C)CC1","AAGPAPGSTAMBHM-UHFFFAOYSA-N","InChI=1S/C13H22O2/c1-5-12(14)15-13(4)8-6-11(7-9-13)10(2)3/h5-9H2,1-4H3","CCC(=O)OC1(C)CCC(=C(C)C)CC1","C13H22O2",0,"210.161979944","211.169256396","233.151201024","228.195805502","209.154703492",269.17583286,2.916,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124395",{"$error":"#N/A"},"2,2'-((2-((2-Aminoethyl)(2-hydroxyethyl)amino)ethyl)imino)bisethanol","2,2'-[[2-[(2-aminoethyl)(2-hydroxyethyl)amino]ethyl]imino]bisethanol","84083-24-9",{"$error":"#N/A"},"NCCN(CCO)CCN(CCO)CCO",false,"kemimarket","AAGUVQQKGCSYKO-UHFFFAOYSA-N","InChI=1S/C10H25N3O3/c11-1-2-12(5-8-14)3-4-13(6-9-15)7-10-16/h14-16H,1-11H2","NCCN(CCN(CCO)CCO)CCO","AAGUVQQKGCSYKO-UHFFFAOYSA-N","InChI=1S/C10H25N3O3/c11-1-2-12(5-8-14)3-4-13(6-9-15)7-10-16/h14-16H,1-11H2","NCCN(CCN(CCO)CCO)CCO","C10H25N3O3",0,"235.18959169","236.196868142","258.17881277","253.223417248","234.182315238",294.203444606,-2.987,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57234",{"$error":"#N/A"},"2-chloro-4'-fluoropropiophenone",{"$error":"#N/A"},"347-93-3",{"$error":"#N/A"},"Fc1ccc(cc1)C(=O)CCCl",false,"reach_annex_iii","AAHQPLJUSLMHHR-UHFFFAOYSA-N","InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2","ClCCC(=O)c1ccc(cc1)F","AAHQPLJUSLMHHR-UHFFFAOYSA-N","InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2","ClCCC(=O)c1ccc(cc1)F","C9H8Cl1F1O1",0,"186.024770786","187.032047238","209.013991866","204.058596344","185.017494334",245.038623702,2.655,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56426","56427","Methyl 2-chloromethylbenzoate",{"$error":"#N/A"},"34040-62-5",{"$error":"#N/A"},"COC(=O)C1=CC=CC=C1CCl;COC(=O)c1ccccc1CCl",false,"kemimarket;reach_annex_iii","AAHZCIWUDPKSJP-UHFFFAOYSA-N","InChI=1S/C9H9ClO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3","COC(=O)c1ccccc1CCl","AAHZCIWUDPKSJP-UHFFFAOYSA-N","InChI=1S/C9H9ClO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3","COC(=O)c1ccccc1CCl","C9H9Cl1O2",0,"184.029107238","185.03638369","207.018328318","202.062932796","183.021830786",243.042960154,2.421,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78738","79144","Hexadecenylsuccinic acid","Disodium hexadecenylsuccinate","54111-93-2","54324-65-1","CCCCCCCCCCCCCC/C=C/C(CC(O)=O)C(O)=O;[Na+].[Na+].CCCCCCCCCCCCCC/C=C/C(CC([O-])=O)C([O-])=O",false,"reach_annex_iii","AAHZZGHPCKJNNZ-UHFFFAOYSA-N","InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24)","CCCCCCCCCCCCCCC=CC(C(=O)O)CC(=O)O","AAHZZGHPCKJNNZ-FOCLMDBBSA-N","InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24)/b16-15+","CCCCCCCCCCCCCC/C=C/C(C(=O)O)CC(=O)O","C20H36O4",0,"340.261359632","341.268636084","363.250580712","358.29518519","339.25408318",399.275212548,7.712,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40581","40582","trans-2-Phenyl-1-cyclohexanol","trans-2-phenylcyclohexanol","2362-61-0",{"$error":"#N/A"},"O[C@@H]1CCCC[C@H]1C1=CC=CC=C1;O[C@@H]1CCCC[C@H]1c2ccccc2",false,"kemimarket;reach_annex_iii","AAIBYZBZXNWTPP-UHFFFAOYSA-N","InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2","OC1CCCCC1c1ccccc1","AAIBYZBZXNWTPP-NWDGAFQWSA-N","InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m0/s1","O[C@@H]1CCCC[C@H]1c1ccccc1","C12H16O1",0,"176.120115132","177.127391584","199.109336212","194.15394069","175.11283868",235.133968048,2.709,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["20536","20537","2-Phenylcyclohexanol","2-phenylcyclohexanol","1444-64-0",{"$error":"#N/A"},"OC1CCCCC1C1=CC=CC=C1;OC1CCCCC1c2ccccc2",false,"kemimarket;reach_annex_iii;cp_cat","AAIBYZBZXNWTPP-UHFFFAOYSA-N","InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2","OC1CCCCC1c1ccccc1","AAIBYZBZXNWTPP-UHFFFAOYSA-N","InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2","OC1CCCCC1c1ccccc1","C12H16O1",0,"176.120115132","177.127391584","199.109336212","194.15394069","175.11283868",235.133968048,2.709,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["89010",{"$error":"#N/A"},"5,6,7,8-tetrahydro-2,4-bis(1-methylethyl)naphthol",{"$error":"#N/A"},"60834-81-3",{"$error":"#N/A"},"CC(C)c1cc(C(C)C)c2CCCCc2c1O",false,"reach_annex_iii","AAIHQDJOYDBMLC-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-10(2)14-9-15(11(3)4)16(17)13-8-6-5-7-12(13)14/h9-11,17H,5-8H2,1-4H3","CC(c1cc(C(C)C)c(c2c1CCCC2)O)C","AAIHQDJOYDBMLC-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-10(2)14-9-15(11(3)4)16(17)13-8-6-5-7-12(13)14/h9-11,17H,5-8H2,1-4H3","CC(c1cc(C(C)C)c(c2c1CCCC2)O)C","C16H24O1",0,"232.182715388","233.18999184","255.171936468","250.216540946","231.175438936",291.196568304,5.466,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115101","115102","gamma-Oxopyrene-1-butyric acid","?-oxopyrene-1-butyric acid","7499-60-7",{"$error":"#N/A"},"OC(=O)CCC(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1;OC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34",false,"kemimarket;reach_annex_iii","AAJQTWWVKREOQP-UHFFFAOYSA-N","InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)","OC(=O)CCC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1","AAJQTWWVKREOQP-UHFFFAOYSA-N","InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)","OC(=O)CCC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1","C20H14O3",0,"302.094294308","303.10157076","325.083515388","320.128119866","301.087017856",361.108147224,4.393,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71972","71973","6-Chloro-5-methoxypyrimidin-4-amine","6-chloro-5-methoxypyrimidin-4-amine","5018-41-7",{"$error":"#N/A"},"COC1=C(N)N=CN=C1Cl;COc1c(N)ncnc1Cl",false,"kemimarket;reach_annex_iii","AAJZJNHQPBMCFV-UHFFFAOYSA-N","InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9)","COc1c(N)ncnc1Cl","AAJZJNHQPBMCFV-UHFFFAOYSA-N","InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9)","COc1c(N)ncnc1Cl","C5H6Cl1N3O1",0,"159.019939552","160.027216004","182.009160632","177.05376511","158.0126631",218.033792468,0.266,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110683",{"$error":"#N/A"},"N-Methyl-1-deoxynojirimycin",{"$error":"#N/A"},"7152-65-0",{"$error":"#N/A"},"CN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O",false,"norman","AAKDPDFZMNYDLR-UHFFFAOYSA-N","InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3","OCC1N(C)CC(C(C1O)O)O","AAKDPDFZMNYDLR-XZBKPIIZSA-N","InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1","OC[C@H]1N(C)C[C@@H]([C@H]([C@@H]1O)O)O","C7H15N1O4",0,"177.10010797","178.107384422","200.08932905","195.133933528","176.092831518",236.113960886,-1.548,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144285",{"$error":"#N/A"},"N,N'-{(1S,4S,7R,11S,14S,17S,20R,24S)-2,4,12,15,17,25-Hexamethyl-11,24-bis[(2R)-3-methylbutan-2-yl]-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl}diquinoxaline-2-carboxamide",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"C[C@H]1C(=O)N([C@@H]2CSSC[C@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)c3cnc4ccccc4n3)C(C)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C(C)C)NC(=O)c5cnc6ccccc6n5)C)C)C",false,"norman","AAKHBCYMJPWUTO-UHFFFAOYSA-N","InChI=1S/C54H70N12O12S2/c1-27(2)29(5)43-53(75)77-23-39(61-45(67)37-21-55-33-17-13-15-19-35(33)59-37)47(69)57-32(8)50(72)64(10)42-26-80-79-25-41(51(73)65(43)11)63(9)49(71)31(7)58-48(70)40(24-78-54(76)44(30(6)28(3)4)66(12)52(42)74)62-46(68)38-22-56-34-18-14-16-20-36(34)60-38/h13-22,27-32,39-44H,23-26H2,1-12H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)","CC(C(C1C(=O)OCC(NC(=O)c2cnc3c(n2)cccc3)C(=O)NC(C)C(=O)N(C2CSSCC(C(=O)N1C)N(C)C(=O)C(C)NC(=O)C(COC(=O)C(N(C2=O)C)C(C(C)C)C)NC(=O)c1cnc2c(n1)cccc2)C)C)C","AAKHBCYMJPWUTO-KPBROAOMSA-N","InChI=1S/C54H70N12O12S2/c1-27(2)29(5)43-53(75)77-23-39(61-45(67)37-21-55-33-17-13-15-19-35(33)59-37)47(69)57-32(8)50(72)64(10)42-26-80-79-25-41(51(73)65(43)11)63(9)49(71)31(7)58-48(70)40(24-78-54(76)44(30(6)28(3)4)66(12)52(42)74)62-46(68)38-22-56-34-18-14-16-20-36(34)60-38/h13-22,27-32,39-44H,23-26H2,1-12H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/t29?,30?,31-,32-,39+,40+,41+,42+,43-,44-/m0/s1","CC(C([C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3c(n2)cccc3)C(=O)N[C@@H](C)C(=O)N([C@@H]2CSSC[C@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C(C)C)C)NC(=O)c1cnc2c(n1)cccc2)C)C)C","C54H70N12O12S2",0,"1142.46775726","1143.475033712","1165.45697834","1160.501582818","1141.460480808",1201.481610176,4.21,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["31028","31029;31030;31031","Erlotinib HCl","Erlotinib hydrochloride;Erlotinib;erlotinib","183319-69-9","183321-74-6","[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC;Cl.COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1;COCCOC1=CC2=NC=NC(NC3=CC=CC(=C3)C#C)=C2C=C1OCCOC;COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC",false,"cp_cat;kemimarket;stoffident;swisspharma;norman","AAKJLRGGTJKAMG-UHFFFAOYSA-N","InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)","COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C","AAKJLRGGTJKAMG-UHFFFAOYSA-N","InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)","COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C","C22H23N3O4",0,"393.168856246","394.176132698","416.158077326","411.202681804","392.161579794",452.182709162,2.704,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 7; orphan = 2; biomarker = 1; drug_ACToRUseDB = 1; protein_kinase_inhibitor = 1","ACToR Assays and Lists = 6; ACToR UseDB = 1; Drugbank = 1"]
["113738",{"$error":"#N/A"},"3-methylhexane-3-thiol",{"$error":"#N/A"},"73775-71-0",{"$error":"#N/A"},"CCCC(C)(S)CC",false,"reach_annex_iii","AAKKPKDORDWLSG-UHFFFAOYSA-N","InChI=1S/C7H16S/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3","CCCC(CC)(S)C","AAKKPKDORDWLSG-UHFFFAOYSA-N","InChI=1S/C7H16S/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3","CCCC(CC)(S)C","C7H16S1",0,"132.097271242","133.104547694","155.086492322","150.1310968","131.08999479",191.111124158,3.282,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14186","14187","C.I. Vat brown 3","N,N'-(10,15,16,17-tetrahydro-5,10,15,17-tetraoxo-5H-dinaphtho[2,3-a:2',3'-i]carbazole-4,9-diyl)bis(benzamide)","131-92-0",{"$error":"#N/A"},"O=C(NC1=CC=CC2=C1C(=O)C1=C(C3=C(C=C1)C1=C(N3)C3=C(C(NC(=O)C4=CC=CC=C4)=C1)C(=O)C1=C(C=CC=C1)C3=O)C2=O)C1=CC=CC=C1;O=C(Nc1cccc2C(=O)c3c4[nH]c5c(cc(NC(=O)c6ccccc6)c7C(=O)c8ccccc8C(=O)c57)c4ccc3C(=O)c12)c9ccccc9",false,"kemimarket;reach_annex_iii","AAKMSGQPNUGLAZ-UHFFFAOYSA-N","InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)","O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1","AAKMSGQPNUGLAZ-UHFFFAOYSA-N","InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)","O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1","C42H23N3O6",0,"665.158685486","666.165961938","688.147906566","683.192511044","664.151409034",724.172538402,8.77699999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112727",{"$error":"#N/A"},"1-[4-methyl-5-(3-methyl-2-butenyl)-3-cyclohexen-1-yl]ethan-1-one",{"$error":"#N/A"},"72928-23-5",{"$error":"#N/A"},"CC(C)=CCC1CC(CC=C1C)C(C)=O",false,"reach_annex_iii","AAKUUHILWZWNCL-UHFFFAOYSA-N","InChI=1S/C14H22O/c1-10(2)5-7-13-9-14(12(4)15)8-6-11(13)3/h5-6,13-14H,7-9H2,1-4H3","CC(=CCC1CC(CC=C1C)C(=O)C)C","AAKUUHILWZWNCL-UHFFFAOYSA-N","InChI=1S/C14H22O/c1-10(2)5-7-13-9-14(12(4)15)8-6-11(13)3/h5-6,13-14H,7-9H2,1-4H3","CC(=CCC1CC(CC=C1C)C(=O)C)C","C14H22O1",0,"206.167065324","207.174341776","229.156286404","224.200890882","205.159788872",265.18091824,3.506,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25085",{"$error":"#N/A"},"C.I. Acid Red 138, disodium salt","Disodium 5-(acetylamino)-3-[(4-dodecylphenyl)azo]-4-hydroxynaphthalene-2,7-disulphonate","15792-43-5",{"$error":"#N/A"},"[Na+].[Na+].CCCCCCCCCCCCC1=CC=C(C=C1)N=NC1=C(C=C2C=C(C=C(NC(C)=O)C2=C1O)S([O-])(=O)=O)S([O-])(=O)=O",false,"kemimarket","AAKZHIRXVGWBRY-UHFFFAOYSA-N","InChI=1S/C30H39N3O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-24(17-15-22)32-33-29-27(43(39,40)41)19-23-18-25(42(36,37)38)20-26(31-21(2)34)28(23)30(29)35/h14-20,35H,3-13H2,1-2H3,(H,31,34)(H,36,37,38)(H,39,40,41)","CCCCCCCCCCCCc1ccc(cc1)N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O","AAKZHIRXVGWBRY-UHFFFAOYSA-N","InChI=1S/C30H39N3O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-24(17-15-22)32-33-29-27(43(39,40)41)19-23-18-25(42(36,37)38)20-26(31-21(2)34)28(23)30(29)35/h14-20,35H,3-13H2,1-2H3,(H,31,34)(H,36,37,38)(H,39,40,41)","CCCCCCCCCCCCc1ccc(cc1)N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O","C30H39N3O8S2",0,"633.217856698","634.22513315","656.207077778","651.251682256","632.210580246",692.231709614,8.033,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96499","96500","2,2'-Thiobis(4-chloro-6-isopropyl-m-cresol)","2,2'-thiobis[4-chloro-6-isopropyl-m-cresol]","64633-23-4",{"$error":"#N/A"},"CC(C)C1=CC(Cl)=C(C)C(SC2=C(O)C(=CC(Cl)=C2C)C(C)C)=C1O;CC(C)c1cc(Cl)c(C)c(Sc2c(C)c(Cl)cc(C(C)C)c2O)c1O",false,"kemimarket;reach_annex_iii","AALDANJLYWODLY-UHFFFAOYSA-N","InChI=1S/C20H24Cl2O2S/c1-9(2)13-7-15(21)11(5)19(17(13)23)25-20-12(6)16(22)8-14(10(3)4)18(20)24/h7-10,23-24H,1-6H3","Clc1cc(C(C)C)c(c(c1C)Sc1c(C)c(Cl)cc(c1O)C(C)C)O","AALDANJLYWODLY-UHFFFAOYSA-N","InChI=1S/C20H24Cl2O2S/c1-9(2)13-7-15(21)11(5)19(17(13)23)25-20-12(6)16(22)8-14(10(3)4)18(20)24/h7-10,23-24H,1-6H3","Clc1cc(C(C)C)c(c(c1C)Sc1c(C)c(Cl)cc(c1O)C(C)C)O","C20H24Cl2O2S1",0,"398.087406158","399.09468261","421.076627238","416.121231716","397.080129706",457.101259074,7.489,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90396",{"$error":"#N/A"},"1-chlorobutan-2-one","1-Chlorobutan-2-one","616-27-3",{"$error":"#N/A"},"CCC(=O)CCl",false,"kemimarket;reach_annex_iii;cp_cat","AALRHBLMAVGWRR-UHFFFAOYSA-N","InChI=1S/C4H7ClO/c1-2-4(6)3-5/h2-3H2,1H3","CCC(=O)CCl","AALRHBLMAVGWRR-UHFFFAOYSA-N","InChI=1S/C4H7ClO/c1-2-4(6)3-5/h2-3H2,1H3","CCC(=O)CCl","C4H7Cl1O1",0,"106.018542554","107.025819006","129.007763634","124.052368112","105.011266102",165.03239547,0.675,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"chemical = 1; industrial_manufacturing_ACToRUseDB = 1; manufacturing = 1","ACToR UseDB = 1; SPIN NACE = 1"]
["46637",{"$error":"#N/A"},"Glycerol propionate",{"$error":"#N/A"},"26894-50-8",{"$error":"#N/A"},"CCC(=O)OCC(O)CO",false,"reach_annex_iii","AALUCPRYHRPMAG-UHFFFAOYSA-N","InChI=1S/C6H12O4/c1-2-6(9)10-4-5(8)3-7/h5,7-8H,2-4H2,1H3","OCC(COC(=O)CC)O","AALUCPRYHRPMAG-UHFFFAOYSA-N","InChI=1S/C6H12O4/c1-2-6(9)10-4-5(8)3-7/h5,7-8H,2-4H2,1H3","OCC(COC(=O)CC)O","C6H12O4",0,"148.073558864","149.080835316","171.062779944","166.107384422","147.066282412",207.08741178,-0.887,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78549","78550","2,5,5-Trimethyl-2-phenyl-1,3-dioxane","2,5,5-TRIMETHYL-2-PHENYL-1,3-DIOXANE;2,5,5-Trimethyl-2-phenyl-1,3-dioxane.;2,5,5-trimethyl-2-phenyl-1,3-dioxane","5406-58-6",{"$error":"#N/A"},"CC1(C)COC(C)(OC1)C1=CC=CC=C1;CC1(C)COC(C)(OC1)c2ccccc2",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat","AALXTPRRKXUUOM-UHFFFAOYSA-N","InChI=1S/C13H18O2/c1-12(2)9-14-13(3,15-10-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3","CC1(OCC(CO1)(C)C)c1ccccc1","AALXTPRRKXUUOM-UHFFFAOYSA-N","InChI=1S/C13H18O2/c1-12(2)9-14-13(3,15-10-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3","CC1(OCC(CO1)(C)C)c1ccccc1","C13H18O2",0,"206.130679816","207.137956268","229.119900896","224.164505374","205.123403364",265.144532732,2.73,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["139119","139120","Isopropylbenzyl salicylate","[4-(1-methylethyl)phenyl]methyl salicylate;ISOPROPYLBENZYL SALI- CYLATE","94134-93-7",{"$error":"#N/A"},"CC(C)C1=CC=C(COC(=O)C2=CC=CC=C2O)C=C1;CC(C)c1ccc(COC(=O)c2ccccc2O)cc1",false,"eucosmetics;kemimarket;norman;reach_annex_iii","AALXZHPCKJILAZ-UHFFFAOYSA-N","InChI=1S/C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12,18H,11H2,1-2H3","O=C(c1ccccc1O)OCc1ccc(cc1)C(C)C","AALXZHPCKJILAZ-UHFFFAOYSA-N","InChI=1S/C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12,18H,11H2,1-2H3","O=C(c1ccccc1O)OCc1ccc(cc1)C(C)C","C17H18O3",0,"270.125594436","271.132870888","293.114815516","288.159419994","269.118317984",329.139447352,5.096,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41214",{"$error":"#N/A"},"1,2-Epoxydecane","octyloxirane","2404-44-6",{"$error":"#N/A"},"CCCCCCCCC1CO1",false,"stoffident;tox21sl;norman","AAMHBRRZYSORSH-UHFFFAOYSA-N","InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-10-9-11-10/h10H,2-9H2,1H3","CCCCCCCCC1CO1","AAMHBRRZYSORSH-UHFFFAOYSA-N","InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-10-9-11-10/h10H,2-9H2,1H3","CCCCCCCCC1CO1","C10H20O1",0,"156.15141526","157.158691712","179.14063634","174.185240818","155.144138808",215.165268176,4.042,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44120","79523","Propane-1,2-diol, monopropionate","2-hydroxypropyl propionate","25496-75-7","54541-19-4","CCC(=O)OCC(C)O",false,"reach_annex_iii","AAMWEWAFFUFOJV-UHFFFAOYSA-N","InChI=1S/C6H12O3/c1-3-6(8)9-4-5(2)7/h5,7H,3-4H2,1-2H3","CCC(=O)OCC(O)C","AAMWEWAFFUFOJV-UHFFFAOYSA-N","InChI=1S/C6H12O3/c1-3-6(8)9-4-5(2)7/h5,7H,3-4H2,1-2H3","CCC(=O)OCC(O)C","C6H12O3",0,"132.078644244","133.085920696","155.067865324","150.112469802","131.071367792",191.09249716,0.245,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112701","137490","Disodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[2-chloro-4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoate","5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[2-chloro-4-(dimethylamino)phenyl]methyl]-3-methylsalicylic acid","72927-90-3","93964-61-5","[Na+].[Na+].CN(C)c1ccc(c(Cl)c1)C(/c2cc(C)c(O)c(c2)C([O-])=O)=C\\3C=C(C)C(=O)C(=C3)C([O-])=O;CN(C)c1ccc(c(Cl)c1)C(/c2cc(C)c(O)c(c2)C(O)=O)=C\\3C=C(C)C(=O)C(=C3)C(O)=O",false,"reach_annex_iii","AAMZDEGBAPMQAP-UHFFFAOYSA-N","InChI=1S/C25H22ClNO6/c1-12-7-14(9-18(22(12)28)24(30)31)21(17-6-5-16(27(3)4)11-20(17)26)15-8-13(2)23(29)19(10-15)25(32)33/h5-11,28H,1-4H3,(H,30,31)(H,32,33)","CN(c1ccc(c(c1)Cl)C(=C1C=C(C)C(=O)C(=C1)C(=O)O)c1cc(C)c(c(c1)C(=O)O)O)C","AAMZDEGBAPMQAP-QNGOZBTKSA-N","InChI=1S/C25H22ClNO6/c1-12-7-14(9-18(22(12)28)24(30)31)21(17-6-5-16(27(3)4)11-20(17)26)15-8-13(2)23(29)19(10-15)25(32)33/h5-11,28H,1-4H3,(H,30,31)(H,32,33)/b21-15-","CN(c1ccc(c(c1)Cl)/C(=C\\1/C=C(C)C(=O)C(=C1)C(=O)O)/c1cc(C)c(c(c1)C(=O)O)O)C","C25H22Cl1N1O6",0,"467.113565144","468.120841596","490.102786224","485.147390702","466.106288692",526.12741806,5.195,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83102",{"$error":"#N/A"},"2-hydroxyvaleronitrile",{"$error":"#N/A"},"5699-72-9",{"$error":"#N/A"},"CCCC(O)C#N",false,"reach_annex_iii","AANFRDGJHYLLAE-UHFFFAOYSA-N","InChI=1S/C5H9NO/c1-2-3-5(7)4-6/h5,7H,2-3H2,1H3","CCCC(C#N)O","AANFRDGJHYLLAE-UHFFFAOYSA-N","InChI=1S/C5H9NO/c1-2-3-5(7)4-6/h5,7H,2-3H2,1H3","CCCC(C#N)O","C5H9N1O1",0,"99.068413918","100.07569037","122.057634998","117.102239476","98.061137466",158.082266834,0.447,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79853",{"$error":"#N/A"},"Dihydro-2,4,6-triethyl-1,3,5(4H)-dithiazine",{"$error":"#N/A"},"54717-17-8",{"$error":"#N/A"},"CCC1NC(SC(S1)CC)CC",false,"efsa","AANIECMHWBXFCP-UHFFFAOYSA-N","InChI=1S/C9H19NS2/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-10H,4-6H2,1-3H3","CCC1NC(CC)SC(S1)CC","AANIECMHWBXFCP-UHFFFAOYSA-N","InChI=1S/C9H19NS2/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-10H,4-6H2,1-3H3","CCC1NC(CC)SC(S1)CC","C9H19N1S2",0,"205.095891078","206.10316753","228.085112158","223.129716636","204.088614626",264.109743994,2.773,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["71830",{"$error":"#N/A"},"4-Isopropylcyclohex-2-en-1-one","4-isopropylcyclohex-2-en-1-one","500-02-7",{"$error":"#N/A"},"CC(C)C1CCC(=O)C=C1",false,"efsa;reach_annex_iii;cp_cat","AANMVENRNJYEMK-UHFFFAOYSA-N","InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3","CC(C1CCC(=O)C=C1)C","AANMVENRNJYEMK-UHFFFAOYSA-N","InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3","CC(C1CCC(=O)C=C1)C","C9H14O1",0,"138.104465068","139.11174152","161.093686148","156.138290626","137.097188616",197.118317984,2.387,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 5","flavorant = 4; fragrance = 1","food_additive = 2; consumer_use = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["61937",{"$error":"#N/A"},"4-[1-(3-carboxy-4-hydroxy-1-naphthyl)-3-oxo-1H,3H-naphtho[1,8-cd]pyran-1-yl]-1-hydroxy-6-(octadecyloxy)-2-naphthoic acid",{"$error":"#N/A"},"38122-81-5",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCOc1ccc2c(O)c(cc(c2c1)C3(OC(=O)c4cccc5cccc3c45)c6cc(C(O)=O)c(O)c7ccccc67)C(O)=O",false,"reach_annex_iii","AANWBJLLAXURNB-UHFFFAOYSA-N","InChI=1S/C52H56O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-60-35-28-29-38-40(31-35)45(33-42(48(38)54)50(57)58)52(43-27-21-23-34-22-20-26-39(46(34)43)51(59)61-52)44-32-41(49(55)56)47(53)37-25-18-17-24-36(37)44/h17-18,20-29,31-33,53-54H,2-16,19,30H2,1H3,(H,55,56)(H,57,58)","CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)c(cc(c2O)C(=O)O)C1(OC(=O)c2c3c1cccc3ccc2)c1cc(C(=O)O)c(c2c1cccc2)O","AANWBJLLAXURNB-UHFFFAOYSA-N","InChI=1S/C52H56O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-60-35-28-29-38-40(31-35)45(33-42(48(38)54)50(57)58)52(43-27-21-23-34-22-20-26-39(46(34)43)51(59)61-52)44-32-41(49(55)56)47(53)37-25-18-17-24-36(37)44/h17-18,20-29,31-33,53-54H,2-16,19,30H2,1H3,(H,55,56)(H,57,58)","CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)c(cc(c2O)C(=O)O)C1(OC(=O)c2c3c1cccc3ccc2)c1cc(C(=O)O)c(c2c1cccc2)O","C52H56O9",0,"824.392433372","825.399709824","847.381654452","842.42625893","823.38515692",883.406286288,17.493,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86849",{"$error":"#N/A"},"neononanoic acid","Neononanoic acid","59354-78-8",{"$error":"#N/A"},"CC(C)(C)CCCCC(O)=O",false,"stoffident;norman","AAOISIQFPPAFQO-UHFFFAOYSA-N","InChI=1S/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)","OC(=O)CCCCC(C)(C)C","AAOISIQFPPAFQO-UHFFFAOYSA-N","InChI=1S/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)","OC(=O)CCCCC(C)(C)C","C9H18O2",0,"158.130679816","159.137956268","181.119900896","176.164505374","157.123403364",217.144532732,3.563,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81450",{"$error":"#N/A"},"XENIPENTONE",{"$error":"#N/A"},"55845-78-8",{"$error":"#N/A"},"CC(=O)\\C=C(/C)c1ccc(cc1)c2ccccc2",false,"cp_cat","AAOLGDRTKZMLIG-UHFFFAOYSA-N","InChI=1S/C17H16O/c1-13(12-14(2)18)15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3","CC(=O)C=C(c1ccc(cc1)c1ccccc1)C","AAOLGDRTKZMLIG-OUKQBFOZSA-N","InChI=1S/C17H16O/c1-13(12-14(2)18)15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3/b13-12+","CC(=O)/C=C(/c1ccc(cc1)c1ccccc1)\\C","C17H16O1",0,"236.120115132","237.127391584","259.109336212","254.15394069","235.11283868",295.133968048,4.503,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92676","92677","5-Formyl-3-methylsalicylic acid","5-formyl-3-methylsalicylic acid","6265-16-3",{"$error":"#N/A"},"CC1=CC(C=O)=CC(C(O)=O)=C1O;Cc1cc(C=O)cc(C(O)=O)c1O",false,"kemimarket;reach_annex_iii","AAOLKUONXGOAGA-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-4,11H,1H3,(H,12,13)","O=Cc1cc(C)c(c(c1)C(=O)O)O","AAOLKUONXGOAGA-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-4,11H,1H3,(H,12,13)","O=Cc1cc(C)c(c(c1)C(=O)O)O","C9H8O4",0,"180.042258736","181.049535188","203.031479816","198.076084294","179.034982284",239.056111652,1.582,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6317","117796","Palytoxin","palytoxin","11077-03-5","77734-91-9","C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\\C=C\\C[C@H]([C@@H]([C@@H](C/C=C\\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C;[H][C@]1(C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@@H](C[C@H](O)\\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]3O[C@H](\\C=C/[C@@H](O)[C@H](O)C[C@@H]4C[C@@H]5C[C@H](O4)[C@@H](CC[C@H]4O[C@H](CN)C[C@H]4O)O5)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1)[C@H](O)[C@H](O)CC[C@H](O)\\C=C\\[C@H](C)[C@@H](O)C[C@]1(O)O[C@H](C[C@@H](O)CCCCCCC[C@@]23C[C@@H](C)C[C@@](C)(O2)[C@@H](C[C@@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@]2([H])O[C@H](C[C@H](O)[C@H](O)C(\\C)=C\\[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\\C=C\\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]2O)O3)[C@H](O)[C@@H](O)[C@H]1O",false,"efsa;algaltox","AAOOKKNJWNRDOH-UHFFFAOYSA-N","InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-41,43-44,46-61,130H2,2-8H3,(H,131,151)","OCCCNC(=O)CC=NC(=O)C(C(CC(C=C(C(C(CC1OC(C(C(C(C(C(CCCCCC(CC2OC3(OC2(C)CC(C3)C)CCCCCCCC(CC2OC(O)(CC(C(C=CC(CCC(C(C3CC(O)C(C(O3)CC(C(CC3OC(CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(CC4OC(C=CC(C(CC5CC6CC(O5)C(O6)CCC5OC(CC5O)CN)O)O)C(C(C4O)O)O)C)O)O)O)O)O)O)O)C(C(C3O)O)O)O)O)O)O)O)O)C)O)C(C(C2O)O)O)O)C)O)O)O)O)O)C(C(C1O)O)O)O)O)C)O)C)O","AAOOKKNJWNRDOH-XNRAMHOXSA-N","InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-41,43-44,46-61,130H2,2-8H3,(H,131,151)/b18-13+,23-20-,25-16-,31-30+,36-35-,66-45+,132-42-/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1","OCCCNC(=O)C/C=N\\C(=O)[C@H]([C@@H](C[C@H](/C=C(/[C@H]([C@H](C[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@H]([C@@H](CCCCC[C@@H](C[C@H]2O[C@]3(O[C@]2(C)C[C@@H](C3)C)CCCCCCC[C@@H](C[C@H]2O[C@@](O)(C[C@@H]([C@H](/C=C/[C@H](CC[C@H]([C@H]([C@@H]3C[C@@H](O)[C@@H]([C@H](O3)C[C@H]([C@@H](C[C@H]3O[C@@H](C[C@@H](/C=C\\C=C\\C[C@H]([C@@H]([C@@H](C/C=C\\C(=C)CC[C@@H]([C@H]([C@@H]([C@@H](C[C@H]4O[C@H](/C=C\\[C@H]([C@@H](C[C@@H]5C[C@@H]6C[C@H](O5)[C@H](O6)CC[C@H]5O[C@@H](C[C@H]5O)CN)O)O)[C@H]([C@@H]([C@H]4O)O)O)C)O)O)O)O)O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)O)O)O)O)O)O)C)O)[C@@H]([C@@H]([C@H]2O)O)O)O)C)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)\\C)O)C)O","C129H223N3O54",0,"2678.479593646","2679.486870098","2701.468814726","2696.513419204","2677.472317194",2737.493446562,-5.255,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34615",{"$error":"#N/A"},"1-(chloroacetyl)pyrrolidine","1-(Chloroacetyl)pyrrolidine","20266-00-6",{"$error":"#N/A"},"ClCC(=O)N1CCCC1",false,"kemimarket;reach_annex_iii","AAOSLLBWWRKJIR-UHFFFAOYSA-N","InChI=1S/C6H10ClNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2","ClCC(=O)N1CCCC1","AAOSLLBWWRKJIR-UHFFFAOYSA-N","InChI=1S/C6H10ClNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2","ClCC(=O)N1CCCC1","C6H10Cl1N1O1",0,"147.04509166","148.052368112","170.03431274","165.078917218","146.037815208",206.058944576,0.595,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67878","67879;67880;75535","Diazepam","diazepam;7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-benzo-1,4-diazepin-2-one monohydrochloride","439-14-5","52468-36-7","CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13;CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1;CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1;[H+].[Cl-].CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13",false,"reach_annex_iii;cp_cat;dntscreen;frenchlist;kemimarket;massbankref;mzclouddb;nemilist;normanct15;normanpri;oehha;stoffident;swisspharma;tox21sl;ujibade;t3db;norman","AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1","AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1","C16H13Cl1N2O1",0,"284.071640766","285.078917218","307.060861846","302.105466324","283.064364314",343.085493682,2.918,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 38; dea_abuse_concern = 14; detected = 2; drinking_water_contaminant = 2; manufacturing = 2; pesticide = 2; active_ingredient = 1; adjuvant = 1; anesthetic = 1; anitequidae = 1; antianxiety = 1; anticonvulsant = 1; antiemetic = 1; biomarker = 1; chemical = 1; discontinued = 1; drug_ACToRUseDB = 1; gaba_modulator = 1; industrial_manufacturing_ACToRUseDB = 1; muscle_relaxant = 1; orphan = 1; sedative = 1; veterinary = 1","ACToR Assays and Lists = 30; Drugbank = 8; ACToR UseDB = 2; SPIN NACE = 2; SPIN UC62 = 1"]
["75308","75309","Dibromsalicil","Bis(5-bromo-2-hydroxyphenyl)ethanedione","523-88-6",{"$error":"#N/A"},"OC1=C(C=C(Br)C=C1)C(=O)C(=O)C1=C(O)C=CC(Br)=C1;Oc1ccc(Br)cc1C(=O)C(=O)c2cc(Br)ccc2O",false,"kemimarket;reach_annex_iii","AAOYLOCWJSLLJU-UHFFFAOYSA-N","InChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H","O=C(c1cc(Br)ccc1O)C(=O)c1cc(Br)ccc1O","AAOYLOCWJSLLJU-UHFFFAOYSA-N","InChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H","O=C(c1cc(Br)ccc1O)C(=O)c1cc(Br)ccc1O","C14H8Br2O4",0,"397.878934536","398.886210988","420.868155616","415.912760094","396.871658084",456.892787452,4.832,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86355",{"$error":"#N/A"},"prop-1-enyl propyl disulphide","Prop-1-enyl propyl disulphide","5905-46-4",{"$error":"#N/A"},"CCCSS\\C=C\\C",false,"reach_annex_iii;cp_cat","AAPBYIVJOWCMGH-UHFFFAOYSA-N","InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3","CCCSSC=CC","AAPBYIVJOWCMGH-HWKANZROSA-N","InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+","CCCSS/C=C/C","C6H12S2",0,"148.038041844","149.045318296","171.027262924","166.071867402","147.030765392",207.05189476,2.953,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4729","4730","hydroxytrimethylsilane","Trimethylsilanol","1066-40-6",{"$error":"#N/A"},"[Li+].C[Si](C)(C)[O-];C[Si](C)(C)O",false,"cp_cat;kemimarket;stoffident;norman","AAPLIUHOKVUFCC-UHFFFAOYSA-N","InChI=1S/C3H10OSi/c1-5(2,3)4/h4H,1-3H3","C[Si](O)(C)C","AAPLIUHOKVUFCC-UHFFFAOYSA-N","InChI=1S/C3H10OSi/c1-5(2,3)4/h4H,1-3H3","C[Si](O)(C)C","C3H10O1Si1",0,"90.05009143","91.057367882","113.03931251","108.083916988","89.042814978",149.063944346,1.117,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 8","colorant = 4; fragrance = 4","colorant_ACToRUseDB = 2; consumer_use = 2; consumer_use_ACToRUseDB = 2; fragrance = 2; fragrance_ACToRUseDB = 2","ACToR UseDB = 6; ACToR Assays and Lists = 2"]
["97331",{"$error":"#N/A"},"2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-butenal",{"$error":"#N/A"},"65114-01-4",{"$error":"#N/A"},"C\\C(C=O)=C/CC1CC=C(C)C1(C)C",false,"reach_annex_iii","AAPLYDDEQVREDC-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,9,12H,7-8H2,1-4H3","O=CC(=CCC1CC=C(C1(C)C)C)C","AAPLYDDEQVREDC-BJMVGYQFSA-N","InChI=1S/C13H20O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,9,12H,7-8H2,1-4H3/b10-5+","O=C/C(=C/CC1CC=C(C1(C)C)C)/C","C13H20O1",0,"192.15141526","193.158691712","215.14063634","210.185240818","191.144138808",251.165268176,3.799,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25995","25996","2'-Hydroxy-4',6'-dimethylacetophenone","2'-hydroxy-4',6'-dimethylacetophenone","16108-50-2",{"$error":"#N/A"},"CC(=O)C1=C(C)C=C(C)C=C1O;Cc1cc(C)c(C(C)=O)c(O)c1",false,"kemimarket;reach_annex_iii","AAPOVDIBCPRZPC-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-6-4-7(2)10(8(3)11)9(12)5-6/h4-5,12H,1-3H3","Cc1cc(C)c(c(c1)O)C(=O)C","AAPOVDIBCPRZPC-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-6-4-7(2)10(8(3)11)9(12)5-6/h4-5,12H,1-3H3","Cc1cc(C)c(c(c1)O)C(=O)C","C10H12O2",0,"164.083729624","165.091006076","187.072950704","182.117555182","163.076453172",223.09758254,2.796,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9150",{"$error":"#N/A"},"diethyl 4-oxopentane-1,2-dicarboxylate","Diethyl acetonylsuccinate;[Name confidential or not available]","1187-74-2",{"$error":"#N/A"},"CCOC(=O)CC(CC(C)=O)C(=O)OCC",false,"stoffident;norman","AAPVOVKOHNCXJA-UHFFFAOYSA-N","InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3","CCOC(=O)CC(C(=O)OCC)CC(=O)C","AAPVOVKOHNCXJA-UHFFFAOYSA-N","InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3","CCOC(=O)CC(C(=O)OCC)CC(=O)C","C11H18O5",0,"230.115423676","231.122700128","253.104644756","248.149249234","229.108147224",289.129276592,0.453,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2722","2723;2724","endosulfan sulfate","Endosulfan sulfate;Endosulfan-sulfate","1031-07-8",{"$error":"#N/A"},"ClC1=C(Cl)C2(Cl)C3CO[S](=O)(=O)OCC3C1(Cl)C2(Cl)Cl;ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl",false,"cp_cat;tedx2;frenchlist;heromap;kemimarket;nemilist;normanpri;pprtvweb;stoffident;tox21sl;toxcast;t3db;norman","AAPVQEMYVNZIOO-UHFFFAOYSA-N","InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2","ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl","AAPVQEMYVNZIOO-UHFFFAOYSA-N","InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2","ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl","C9H6Cl6O4S1",0,"419.811795662","420.819072114","442.801016742","437.84562122","418.80451921",478.825648578,0.681,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 58; food_residue = 41; detected = 14; drinking_water_contaminant = 12; dairy = 2; food_additive = 2; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 96; ACToR UseDB = 1; Human Toxome Project (HTP) = 1"]
["134739","134740","NSC-57537","1,1-Bis(4-hydroxyphenyl)-2-ethyl-n-butane","92569-29-4",{"$error":"#N/A"},"CCC(CC)C(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1;CCC(CC)C(c1ccc(O)cc1)c1ccc(O)cc1",false,"stoffident;norman","AAPXEEHBELUIMJ-UHFFFAOYSA-N","InChI=1S/C18H22O2/c1-3-13(4-2)18(14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-13,18-20H,3-4H2,1-2H3","CCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CC","AAPXEEHBELUIMJ-UHFFFAOYSA-N","InChI=1S/C18H22O2/c1-3-13(4-2)18(14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-13,18-20H,3-4H2,1-2H3","CCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CC","C18H22O2",0,"270.161979944","271.169256396","293.151201024","288.195805502","269.154703492",329.17583286,5.816,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133501",{"$error":"#N/A"},"17,21-dihydroxy-16?-methylpregna-1,4,9(11)-triene-3,20-dione 21-acetate","17,21-dihydroxy-16ß-methylpregna-1,4,9(11)-triene-3,20-dione 21-acetate","910-99-6",{"$error":"#N/A"},"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(C)=O",false,"reach_annex_iii;cp_cat","AAPZMQVULRVUEU-UHFFFAOYSA-N","InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3","CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC=C1C2CCC2=CC(=O)C=CC12C","AAPZMQVULRVUEU-NZDAKWCRSA-N","InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14-,18+,20-,22-,23-,24-/m0/s1","CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C","C24H30O5",0,"398.20932406","399.216600512","421.19854514","416.243149618","397.202047608",457.223176976,2.798,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1314",{"$error":"#N/A"},"17-?,21-dihydroxy-16-?-methylpregna-1,4,9(11)-triene-3,20-dione 21-acetate","17-a,21-dihydroxy-16-a-methylpregna-1,4,9(11)-triene-3,20-dione 21-acetate","10106-41-9",{"$error":"#N/A"},"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(C)=O",false,"reach_annex_iii;cp_cat","AAPZMQVULRVUEU-UHFFFAOYSA-N","InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3","CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC=C1C2CCC2=CC(=O)C=CC12C","AAPZMQVULRVUEU-PYAFTSMNSA-N","InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14-,18-,20+,22+,23+,24+/m1/s1","CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C","C24H30O5",0,"398.20932406","399.216600512","421.19854514","416.243149618","397.202047608",457.223176976,2.798,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["94786",{"$error":"#N/A"},"2-Furanmethanol, tetrahydro-, 2-acetate","tetrahydrofurfuryl acetate;TETRAHYDROFURFURYL ACETATE;Tetrahydrofurfuryl acetate","637-64-9",{"$error":"#N/A"},"CC(=O)OCC1CCCO1",false,"eucosmetics;efsa;norman;cosing;reach_annex_iii;cp_cat","AAQDYYFAFXGBFZ-UHFFFAOYSA-N","InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3","CC(=O)OCC1CCCO1","AAQDYYFAFXGBFZ-UHFFFAOYSA-N","InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3","CC(=O)OCC1CCCO1","C7H12O3",0,"144.078644244","145.085920696","167.067865324","162.112469802","143.071367792",203.09249716,0.594,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"masking agent = 15","flavorant = 5; masking = 5; solvent = 5","food_additive = 6; food_contact = 6; flavor = 3; food_additive_ACToRUseDB = 3","ACToR Assays and Lists = 12; ACToR UseDB = 3"]
["86185","86186;86187;89279;89280","Bretylium","bretylium tosilate;Bretylium tosilate;Bretylium tosylate","59-41-6","61-75-6","[Br-].CC[N+](C)(C)Cc1ccccc1Br;CC[N+](C)(C)CC1=C(Br)C=CC=C1;CC[N+](C)(C)Cc1ccccc1Br;CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)[S]([O-])(=O)=O;CC1=CC=C(C=C1)S([O-])(=O)=O.CC[N+](C)(C)CC1=CC=CC=C1Br",false,"cp_cat;stoffident;norman;reach_annex_iii;tox21sl","AAQOQKQBGPPFNS-UHFFFAOYSA-N","InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1","CC[N+](Cc1ccccc1Br)(C)C","AAQOQKQBGPPFNS-UHFFFAOYSA-N","InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1","CC[N+](Cc1ccccc1Br)(C)C","C11H17Br1N1",1,"242.054437454","243.061713906","265.043658534","260.088263012","241.047161002",301.06829037,2.803,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 4; adrenergic_antagonist = 1; antiarrhythmia = 1; antihypertensive = 1; drug_ACToRUseDB = 1","Drugbank = 3; ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["90842",{"$error":"#N/A"},"soytrimonium","Quaternary ammonium compounds, trimethylsoya alkyl, chlorides;SOYTRIMONIUM CHLORIDE","61790-41-8",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCC",false,"norman","AAQQQANWRDBTMT-UHFFFAOYSA-N","InChI=1S/C37H78N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38(3,4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-37H2,1-4H3/q+1","CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCC)(C)C","AAQQQANWRDBTMT-UHFFFAOYSA-N","InChI=1S/C37H78N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38(3,4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-37H2,1-4H3/q+1","CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCC)(C)C","C37H78N1",1,"536.613426506","537.620702958","559.602647586","554.647252064","535.606150054",595.627279422,17.935,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53453",{"$error":"#N/A"},"Bis(2-ethylhexyl) phenyl phosphite","bis(2-ethylhexyl) phenyl phosphite","3164-60-1",{"$error":"#N/A"},"CCCCC(CC)COP(OCC(CC)CCCC)Oc1ccccc1",false,"reach_annex_iii;cp_cat","AAQUCXJJDQZZOJ-UHFFFAOYSA-N","InChI=1S/C22H39O3P/c1-5-9-14-20(7-3)18-23-26(25-22-16-12-11-13-17-22)24-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3","CCCCC(COP(Oc1ccccc1)OCC(CCCC)CC)CC","AAQUCXJJDQZZOJ-UHFFFAOYSA-N","InChI=1S/C22H39O3P/c1-5-9-14-20(7-3)18-23-26(25-22-16-12-11-13-17-22)24-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3","CCCCC(COP(Oc1ccccc1)OCC(CCCC)CC)CC","C22H39O3P1",0,"382.263681598","383.27095805","405.252902678","400.297507156","381.256405146",441.277534514,8.334,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"child_use = 3; plastics = 3; building_material = 2; consumer_use = 2; manufacturing = 2; arts_crafts = 1; electronics = 1; flooring = 1; food_contact = 1; process_regulator = 1; sports_equipment = 1; toys = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 11; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["84782",{"$error":"#N/A"},"C.I. Pigment Red 200, calcium salt","Calcium 4-[(4-chloro-5-ethyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate;calcium 4-[(4-chloro-5-ethyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate","58067-05-3",{"$error":"#N/A"},"[Ca++].CCc1cc(N\\N=C\\2C(=O)C=C(C([O-])=O)c3ccccc23)c(cc1Cl)[S]([O-])(=O)=O",false,"reach_annex_iii;cp_cat","AAQVIXGOWSRDCS-UHFFFAOYSA-N","InChI=1S/C19H15ClN2O6S/c1-2-10-7-15(17(9-14(10)20)29(26,27)28)21-22-18-12-6-4-3-5-11(12)13(19(24)25)8-16(18)23/h3-9,18H,2H2,1H3,(H,24,25)(H,26,27,28)","CCc1cc(N=NC2C(=O)C=C(c3c2cccc3)C(=O)O)c(cc1Cl)S(=O)(=O)O","AAQVIXGOWSRDCS-QURGRASLSA-N","InChI=1S/C19H15ClN2O6S/c1-2-10-7-15(17(9-14(10)20)29(26,27)28)21-22-18-12-6-4-3-5-11(12)13(19(24)25)8-16(18)23/h3-9,18H,2H2,1H3,(H,24,25)(H,26,27,28)/b22-21+","CCc1cc(/N=N/C2C(=O)C=C(c3c2cccc3)C(=O)O)c(cc1Cl)S(=O)(=O)O","C19H15Cl1N2O6S1",0,"434.03393466","435.041211112","457.02315574","452.067760218","433.026658208",493.047787576,3.199,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91864","91865","Benzenamine, N-ethyl-4-methyl-","N-ethyl-p-toluidine","622-57-1",{"$error":"#N/A"},"CCNC1=CC=C(C)C=C1;CCNc1ccc(C)cc1",false,"kemimarket;reach_annex_iii","AASABFUMCBTXRL-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3","CCNc1ccc(cc1)C","AASABFUMCBTXRL-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3","CCNc1ccc(cc1)C","C9H13N1",0,"135.104799426","136.112075878","158.094020506","153.138624984","134.097522974",194.118652342,2.528,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75717",{"$error":"#N/A"},"Diginatin",{"$error":"#N/A"},"52589-12-5",{"$error":"#N/A"},"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4",false,"reach_annex_iii","AASCKLXRKILUGL-UHFFFAOYSA-N","InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3","O=C1OCC(=C1)C1C(O)CC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O","AASCKLXRKILUGL-KDVLELMDSA-N","InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1","O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O","C41H64O15",0,"796.424521348","797.4317978","819.413742428","814.458346906","795.417244896",855.438374264,1.144,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66904",{"$error":"#N/A"},"2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanenitrile","2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanenitrile","42532-60-5",{"$error":"#N/A"},"FC(F)(F)C(F)(C#N)C(F)(F)F",false,"sfishfluoro;stoffident;norman","AASDJASZOZGYMM-UHFFFAOYSA-N","InChI=1S/C4F7N/c5-2(1-12,3(6,7)8)4(9,10)11","N#CC(C(F)(F)F)(C(F)(F)F)F","AASDJASZOZGYMM-UHFFFAOYSA-N","InChI=1S/C4F7N/c5-2(1-12,3(6,7)8)4(9,10)11","N#CC(C(F)(F)F)(C(F)(F)F)F","C4F7N1",0,"194.99189641","195.999172862","217.98111749","213.025721968",{"$error":"#N/A"},254.005749326,2.629,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["116671",{"$error":"#N/A"},"3-methyl-2-pentylcyclopentan-1-ol",{"$error":"#N/A"},"76649-20-2",{"$error":"#N/A"},"CCCCCC1C(C)CCC1O",false,"reach_annex_iii","AASLUBJZRBOXBK-UHFFFAOYSA-N","InChI=1S/C11H22O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h9-12H,3-8H2,1-2H3","CCCCCC1C(C)CCC1O","AASLUBJZRBOXBK-UHFFFAOYSA-N","InChI=1S/C11H22O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h9-12H,3-8H2,1-2H3","CCCCCC1C(C)CCC1O","C11H22O1",0,"170.167065324","171.174341776","193.156286404","188.200890882","169.159788872",229.18091824,3.841,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6170","6171","2-(1,1'-Biphenyl)-4-yl-5-(2-naphthyl)-1,3,4-oxadiazole","2-[1,1'-biphenyl]-4-yl-5-(2-naphthyl)-1,3,4-oxadiazole","1103-59-9",{"$error":"#N/A"},"O1C(=NN=C1C1=CC2=CC=CC=C2C=C1)C1=CC=C(C=C1)C1=CC=CC=C1;o1c(nnc1c2ccc3ccccc3c2)c4ccc(cc4)c5ccccc5",false,"kemimarket;reach_annex_iii","AASNQZPKNMLTHY-UHFFFAOYSA-N","InChI=1S/C24H16N2O/c1-2-6-17(7-3-1)19-10-13-20(14-11-19)23-25-26-24(27-23)22-15-12-18-8-4-5-9-21(18)16-22/h1-16H","c1ccc(cc1)c1ccc(cc1)c1nnc(o1)c1ccc2c(c1)cccc2","AASNQZPKNMLTHY-UHFFFAOYSA-N","InChI=1S/C24H16N2O/c1-2-6-17(7-3-1)19-10-13-20(14-11-19)23-25-26-24(27-23)22-15-12-18-8-4-5-9-21(18)16-22/h1-16H","c1ccc(cc1)c1ccc(cc1)c1nnc(o1)c1ccc2c(c1)cccc2","C24H16N2O1",0,"348.126263152","349.133539604","371.115484232","366.16008871","347.1189867",407.140116068,8.051,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["48723",{"$error":"#N/A"},"Ethyl (2E,6Z)-dodeca-2,6-dienoate",{"$error":"#N/A"},"28380-08-7",{"$error":"#N/A"},"CCCCC\\C=C/CC/C=C/C(=O)OCC",false,"reach_annex_iii","AASSLPGKTZCKLS-UHFFFAOYSA-N","InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3","CCCCCC=CCCC=CC(=O)OCC","AASSLPGKTZCKLS-YILALFFRSA-N","InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3/b9-8-,13-12+","CCCCC/C=C\\CC/C=C/C(=O)OCC","C14H24O2",0,"224.177630008","225.18490646","247.166851088","242.211455566","223.170353556",283.191482924,5.411,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79504",{"$error":"#N/A"},"1-(2-methyl-1-oxobut-2-enyl)piperidine","2-Methyl-1-(piperidin-1-yl)but-2-en-1-one","54533-29-8",{"$error":"#N/A"},"CC=C(C)C(=O)N1CCCCC1",false,"kemimarket","AASUNBIGKXSKNF-UHFFFAOYSA-N","InChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3","CC=C(C(=O)N1CCCCC1)C","AASUNBIGKXSKNF-UHFFFAOYSA-N","InChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3","CC=C(C(=O)N1CCCCC1)C","C10H17N1O1",0,"167.131014174","168.138290626","190.120235254","185.164839732","166.123737722",226.14486709,1.713,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 1","fragrance = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["79503",{"$error":"#N/A"},"1-(2-methyl-1-oxobut-2-enyl)piperidine","2-Methyl-1-(piperidin-1-yl)but-2-en-1-one","54533-29-8",{"$error":"#N/A"},"C\\C=C(/C)C(=O)N1CCCCC1",false,"reach_annex_iii;cp_cat","AASUNBIGKXSKNF-UHFFFAOYSA-N","InChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3","CC=C(C(=O)N1CCCCC1)C","AASUNBIGKXSKNF-YCRREMRBSA-N","InChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3/b9-3+","C/C=C(/C(=O)N1CCCCC1)\\C","C10H17N1O1",0,"167.131014174","168.138290626","190.120235254","185.164839732","166.123737722",226.14486709,1.713,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109354",{"$error":"#N/A"},"Ethyl 3-methylpiperidine-1-propionate",{"$error":"#N/A"},"70644-49-4",{"$error":"#N/A"},"CCOC(=O)CCN1CCCC(C)C1",false,"reach_annex_iii","AATMBDYQEPKVEN-UHFFFAOYSA-N","InChI=1S/C11H21NO2/c1-3-14-11(13)6-8-12-7-4-5-10(2)9-12/h10H,3-9H2,1-2H3","CCOC(=O)CCN1CCCC(C1)C","AATMBDYQEPKVEN-UHFFFAOYSA-N","InChI=1S/C11H21NO2/c1-3-14-11(13)6-8-12-7-4-5-10(2)9-12/h10H,3-9H2,1-2H3","CCOC(=O)CCN1CCCC(C1)C","C11H21N1O2",0,"199.157228922","200.164505374","222.146450002","217.19105448","198.14995247",258.171081838,1.508,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118457","118458","diethyl ethylphosphonate","Diethyl ethylphosphonate","78-38-6",{"$error":"#N/A"},"CCO[P](=O)(CC)OCC;CCOP(=O)(CC)OCC",false,"reach_annex_iii;cp_cat;kemimarket;tox21sl","AATNZNJRDOVKDD-UHFFFAOYSA-N","InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3","CCP(=O)(OCC)OCC","AATNZNJRDOVKDD-UHFFFAOYSA-N","InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3","CCP(=O)(OCC)OCC","C6H15O3P1",0,"166.07588083","167.083157282","189.06510191","184.109706388","165.068604378",225.089733746,0.99,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 8; plastics = 4; building_material = 2; insulation = 2; rubber = 2; chemical_warfare = 1; construction = 1; electrical = 1; flame_retardant = 1; fluid_property_modulator = 1; industrial_manufacturing_ACToRUseDB = 1; metals = 1; raw_material = 1","SPIN NACE = 6; SPIN UC62 = 5; ACToR Assays and Lists = 2; SPIN Industrial sector = 2; ACToR UseDB = 1"]
["56519",{"$error":"#N/A"},"(1-carboxylatononyl)trimethylammonium",{"$error":"#N/A"},"34135-79-0",{"$error":"#N/A"},"CCCCCCCCC(C([O-])=O)[N+](C)(C)C",false,"reach_annex_iii","AATOGXGPMOMOQY-UHFFFAOYSA-O","InChI=1S/C13H27NO2/c1-5-6-7-8-9-10-11-12(13(15)16)14(2,3)4/h12H,5-11H2,1-4H3/p+1","CCCCCCCCC([N+](C)(C)C)C(=O)O","AATOGXGPMOMOQY-UHFFFAOYSA-O","InChI=1S/C13H27NO2/c1-5-6-7-8-9-10-11-12(13(15)16)14(2,3)4/h12H,5-11H2,1-4H3/p+1","CCCCCCCCC([N+](C)(C)C)C(=O)O","C13H28N1O2",1,"230.212004146","231.219280598","253.201225226","248.245829704","229.204727694",289.225857062,3.552,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51617","51618","3,5-Dichloroiodobenzene","1,3-dichloro-5-iodobenzene","3032-81-3",{"$error":"#N/A"},"ClC1=CC(I)=CC(Cl)=C1;Clc1cc(Cl)cc(I)c1",false,"kemimarket;reach_annex_iii","AATPRMRVLQZEHB-UHFFFAOYSA-N","InChI=1S/C6H3Cl2I/c7-4-1-5(8)3-6(9)2-4/h1-3H","Clc1cc(Cl)cc(c1)I","AATPRMRVLQZEHB-UHFFFAOYSA-N","InChI=1S/C6H3Cl2I/c7-4-1-5(8)3-6(9)2-4/h1-3H","Clc1cc(Cl)cc(c1)I","C6H3Cl2I1",0,"271.865653516","272.872929968","294.854874596","289.899479074","270.858377064",330.879506432,4.334,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57523",{"$error":"#N/A"},"2-(phenylazo)-1H-imidazole",{"$error":"#N/A"},"34938-47-1",{"$error":"#N/A"},"N(N=C1N=CC=N1)c2ccccc2",false,"reach_annex_iii","AATQMLPKWSGOSB-UHFFFAOYSA-N","InChI=1S/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7,9H","N1=CC=NC1N=Nc1ccccc1","AATQMLPKWSGOSB-OUKQBFOZSA-N","InChI=1S/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7,9H/b13-12+","N1=CC=NC1/N=N/c1ccccc1","C9H8N4",0,"172.074896296","173.082172748","195.064117376","190.108721854","171.067619844",231.088749212,2.183,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112794",{"$error":"#N/A"},"Diisobutyl (4-methoxybenzylidene)malonate",{"$error":"#N/A"},"72955-42-1",{"$error":"#N/A"},"COc1ccc(cc1)C=C(C(=O)OCC(C)C)C(=O)OCC(C)C",false,"reach_annex_iii","AAUIXMHRSOGWSE-UHFFFAOYSA-N","InChI=1S/C19H26O5/c1-13(2)11-23-18(20)17(19(21)24-12-14(3)4)10-15-6-8-16(22-5)9-7-15/h6-10,13-14H,11-12H2,1-5H3","COc1ccc(cc1)C=C(C(=O)OCC(C)C)C(=O)OCC(C)C","AAUIXMHRSOGWSE-UHFFFAOYSA-N","InChI=1S/C19H26O5/c1-13(2)11-23-18(20)17(19(21)24-12-14(3)4)10-15-6-8-16(22-5)9-7-15/h6-10,13-14H,11-12H2,1-5H3","COc1ccc(cc1)C=C(C(=O)OCC(C)C)C(=O)OCC(C)C","C19H26O5",0,"334.178023932","335.185300384","357.167245012","352.21184949","333.17074748",393.191876848,4.735,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53184",{"$error":"#N/A"},"2-Hydroxy-6-methoxybenzoic acid",{"$error":"#N/A"},"3147-64-6",{"$error":"#N/A"},"COC1=CC=CC(O)=C1C(O)=O",false,"mzclouddb","AAUQLHHARJUJEH-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)","COc1cccc(c1C(=O)O)O","AAUQLHHARJUJEH-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)","COc1cccc(c1C(=O)O)O","C8H8O4",0,"168.042258736","169.049535188","191.031479816","186.076084294","167.034982284",227.056111652,1.575,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102275",{"$error":"#N/A"},"Tetrasodium 5-amino-4-hydroxy-3-[[4'-[(2-hydroxy-3,6-disulphonato-1-naphthyl)azo]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]azo]naphthalene-2,7-disulphonate",{"$error":"#N/A"},"68084-09-3",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1N\\N=C2\\C(=O)C(=Cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c4ccc(N\\N=C/5C(=O)c6c(N)cc(cc6C=C5[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(OC)c4",false,"reach_annex_iii","AAUSVLIRMTWNPW-UHFFFAOYSA-N","InChI=1S/C34H27N5O16S4/c1-54-26-11-16(3-7-24(26)36-38-31-22-6-5-20(56(42,43)44)9-18(22)13-29(33(31)40)59(51,52)53)17-4-8-25(27(12-17)55-2)37-39-32-28(58(48,49)50)14-19-10-21(57(45,46)47)15-23(35)30(19)34(32)41/h3-15,31-32H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)","COc1cc(ccc1N=NC1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)N=NC1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O","AAUSVLIRMTWNPW-NFSGFYSESA-N","InChI=1S/C34H27N5O16S4/c1-54-26-11-16(3-7-24(26)36-38-31-22-6-5-20(56(42,43)44)9-18(22)13-29(33(31)40)59(51,52)53)17-4-8-25(27(12-17)55-2)37-39-32-28(58(48,49)50)14-19-10-21(57(45,46)47)15-23(35)30(19)34(32)41/h3-15,31-32H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b38-36+,39-37+","COc1cc(ccc1/N=N/C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/C1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O","C34H27N5O16S4",0,"889.033562754","890.040839206","912.022783834","907.067388312","888.026286302",948.04741567,0.736999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98146",{"$error":"#N/A"},"Benzyldimethyl[3-[(1-oxohexadecyl)amino]propyl]ammonium chloride",{"$error":"#N/A"},"65694-09-9",{"$error":"#N/A"},"[Cl-].CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1",false,"reach_annex_iii","AAWCNWCIFZCVCU-UHFFFAOYSA-O","InChI=1S/C28H50N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-23-28(31)29-24-20-25-30(2,3)26-27-21-17-16-18-22-27/h16-18,21-22H,4-15,19-20,23-26H2,1-3H3/p+1","CCCCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C","AAWCNWCIFZCVCU-UHFFFAOYSA-O","InChI=1S/C28H50N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-23-28(31)29-24-20-25-30(2,3)26-27-21-17-16-18-22-27/h16-18,21-22H,4-15,19-20,23-26H2,1-3H3/p+1","CCCCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C","C28H51N2O1",1,"431.400139272","432.407415724","454.389360352","449.43396483","430.39286282",490.413992188,9.09,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41502",{"$error":"#N/A"},"Tetrasodium 4,4'-bis[4-(p-sulphonatophenyl)-2H-1,2,3-triazol-2-yl]stilbene-2,2'-disulphonate",{"$error":"#N/A"},"24239-35-8",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(cc1)c2cnn(n2)c3ccc(\\C=C\\c4ccc(cc4[S]([O-])(=O)=O)n5ncc(n5)c6ccc(cc6)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O",false,"reach_annex_iii","AAWPIVRLSWKPJI-UHFFFAOYSA-N","InChI=1S/C30H22N6O12S4/c37-49(38,39)25-11-5-19(6-12-25)27-17-31-35(33-27)23-9-3-21(29(15-23)51(43,44)45)1-2-22-4-10-24(16-30(22)52(46,47)48)36-32-18-28(34-36)20-7-13-26(14-8-20)50(40,41)42/h1-18H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)","OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)O)n1ncc(n1)c1ccc(cc1)S(=O)(=O)O)n1ncc(n1)c1ccc(cc1)S(=O)(=O)O","AAWPIVRLSWKPJI-OWOJBTEDSA-N","InChI=1S/C30H22N6O12S4/c37-49(38,39)25-11-5-19(6-12-25)27-17-31-35(33-27)23-9-3-21(29(15-23)51(43,44)45)1-2-22-4-10-24(16-30(22)52(46,47)48)36-32-18-28(34-36)20-7-13-26(14-8-20)50(40,41)42/h1-18H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b2-1+","OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)n1ncc(n1)c1ccc(cc1)S(=O)(=O)O)n1ncc(n1)c1ccc(cc1)S(=O)(=O)O","C30H22N6O12S4",0,"786.017853124","787.025129576","809.007074204","804.051678682","785.010576672",845.03170604,3.338,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82052","84476;117125","1,3,4,5-tetrahydroxycyclohexanecarboxylic acid","Calcium bis(1,3,4,5-tetrahydroxycyclohexanecarboxylate)","562-73-2","5793-87-3;77-95-2","OC1CC(O)(CC(O)C1O)C(O)=O;[Ca++].OC1CC(O)(CC(O)C1O)C([O-])=O.OC2CC(O)(CC(O)C2O)C([O-])=O",false,"reach_annex_iii;norman;cp_cat","AAWZDTNXLSGCEK-UHFFFAOYSA-N","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)","OC1C(O)CC(CC1O)(O)C(=O)O","AAWZDTNXLSGCEK-UHFFFAOYSA-N","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)","OC1C(O)CC(CC1O)(O)C(=O)O","C7H12O6",0,"192.063388104","193.070664556","215.052609184","210.097213662","191.056111652",251.07724102,-1.979,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59551",{"$error":"#N/A"},"1,3,4,5-tetrahydroxycyclohexanecarboxylic acid",{"$error":"#N/A"},"36413-60-2",{"$error":"#N/A"},"O[C@@H]1CC(O)(C[C@@H](O)[C@@H]1O)C(O)=O",false,"reach_annex_iii;cp_cat","AAWZDTNXLSGCEK-UHFFFAOYSA-N","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)","OC1C(O)CC(CC1O)(O)C(=O)O","AAWZDTNXLSGCEK-YTPWUJHKSA-N","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7?/m1/s1","O[C@@H]1[C@H](O)CC(C[C@H]1O)(O)C(=O)O","C7H12O6",0,"192.063388104","193.070664556","215.052609184","210.097213662","191.056111652",251.07724102,-1.979,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87374",{"$error":"#N/A"},"Piperazine 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate",{"$error":"#N/A"},"59766-07-3",{"$error":"#N/A"},"O[C@H]1CC(O)(C[C@H](O)C1O)C(O)=O.C2CNCCN2",true,"reach_annex_iii","AAWZDTNXLSGCEK-UHFFFAOYSA-N","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)","OC1C(O)CC(CC1O)(O)C(=O)O","AAWZDTNXLSGCEK-ZHQZDSKASA-N","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m0/s1","OC1[C@@H](O)CC(C[C@@H]1O)(O)C(=O)O","C7H12O6",0,"192.063388104","193.070664556","215.052609184","210.097213662","191.056111652",251.07724102,-1.979,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77609",{"$error":"#N/A"},"N-(2-aminoethyl)ethylenediamine, mono[2-hydroxy-3-(octyloxy)propyl] derivative",{"$error":"#N/A"},"53584-20-6",{"$error":"#N/A"},"CCCCCCCCOCC(O)CC(CN)NCCN",false,"reach_annex_iii","AAXAYVRBVIEQNS-UHFFFAOYSA-N","InChI=1S/C15H35N3O2/c1-2-3-4-5-6-7-10-20-13-15(19)11-14(12-17)18-9-8-16/h14-15,18-19H,2-13,16-17H2,1H3","CCCCCCCCOCC(CC(NCCN)CN)O","AAXAYVRBVIEQNS-UHFFFAOYSA-N","InChI=1S/C15H35N3O2/c1-2-3-4-5-6-7-10-20-13-15(19)11-14(12-17)18-9-8-16/h14-15,18-19H,2-13,16-17H2,1H3","CCCCCCCCOCC(CC(NCCN)CN)O","C15H35N3O2",0,"289.27292739","290.280203842","312.26214847","307.306752948","288.265650938",348.286780306,1.431,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["321",{"$error":"#N/A"},"1-(p-Toluenesulfonyl)-2-pyrrolidinone",{"$error":"#N/A"},"10019-95-1",{"$error":"#N/A"},"CC1=CC=C(C=C1)S(=O)(=O)N1CCCC1=O",false,"mzclouddb","AAXCXJDQWSSCHL-UHFFFAOYSA-N","InChI=1S/C11H13NO3S/c1-9-4-6-10(7-5-9)16(14,15)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3","Cc1ccc(cc1)S(=O)(=O)N1CCCC1=O","AAXCXJDQWSSCHL-UHFFFAOYSA-N","InChI=1S/C11H13NO3S/c1-9-4-6-10(7-5-9)16(14,15)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3","Cc1ccc(cc1)S(=O)(=O)N1CCCC1=O","C11H13N1O3S1",0,"239.061614016","240.068890468","262.050835096","257.095439574","238.054337564",298.075466932,1.314,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136313",{"$error":"#N/A"},"Allyldimethyl(3-sulphonatopropyl)ammonium",{"$error":"#N/A"},"93841-12-4",{"$error":"#N/A"},"C[N+](C)(CCC[S]([O-])(=O)=O)CC=C",false,"reach_annex_iii","AAXOEELKVAXGBQ-UHFFFAOYSA-O","InChI=1S/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3/p+1","C=CC[N+](CCCS(=O)(=O)O)(C)C","AAXOEELKVAXGBQ-UHFFFAOYSA-O","InChI=1S/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3/p+1","C=CC[N+](CCCS(=O)(=O)O)(C)C","C8H18N1O3S1",1,"208.100739176","209.108015628","231.089960256","226.134564734","207.093462724",267.114592092,-0.267,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98147","98148;98149","Benzenemethanaminium, N,N-dimethyl-N-[3-[(1-oxooctadecyl)amino]propyl]-, chloride (1:1)","STEARAMIDOPROPALKO- NIUM CHLORIDE;STEARAMIDOPROPALKONIUM CHLORIDE;Benzyldimethyl[3-[(1-oxooctadecyl)amino]propyl]ammonium chloride","65694-10-2",{"$error":"#N/A"},"[Cl-].CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1;[Cl-].CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1",false,"eucosmetics;norman;cosing;reach_annex_iii","AAXROMSFDUILLW-UHFFFAOYSA-O","InChI=1S/C30H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30(33)31-26-22-27-32(2,3)28-29-23-19-18-20-24-29/h18-20,23-24H,4-17,21-22,25-28H2,1-3H3/p+1","CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C","AAXROMSFDUILLW-UHFFFAOYSA-O","InChI=1S/C30H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30(33)31-26-22-27-32(2,3)28-29-23-19-18-20-24-29/h18-20,23-24H,4-17,21-22,25-28H2,1-3H3/p+1","CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C","C30H55N2O1",1,"459.4314394","460.438715852","482.42066048","477.465264958","458.424162948",518.445292316,10.228,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["12766","12767","Fludrocortisone","fludrocortisone","127-31-1",{"$error":"#N/A"},"C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO;C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F",false,"kemimarket;mzclouddb;normanct15;stoffident;tox21sl;reach_annex_iii;cp_cat;norman","AAXVEMMRQDVLJB-UHFFFAOYSA-N","InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3","OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CCC2=CC(=O)CCC12C)F","AAXVEMMRQDVLJB-BULBTXNYSA-N","InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1","OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F","C21H29F1O5",0,"380.199902228","381.20717868","403.189123308","398.233727786","379.192625776",439.213755144,0.373,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; adrenergic = 1; antiinflammatory = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 4; Drugbank = 2; ACToR UseDB = 1"]
["53034",{"$error":"#N/A"},"N-[N-(N-benzoylglycyl)-L-histidyl]-L-leucine",{"$error":"#N/A"},"31373-65-6",{"$error":"#N/A"},"CC(C)C[C@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CNC(=O)c2ccccc2)C([O-])=O",false,"reach_annex_iii","AAXWBCKQYLBQKY-UHFFFAOYSA-N","InChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)","CC(CC(C(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C","AAXWBCKQYLBQKY-IRXDYDNUSA-N","InChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16-,17-/m0/s1","CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C","C21H27N5O5",0,"429.201219014","430.208495466","452.190440094","447.235044572","428.193942562",488.21507193,1.035,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139831",{"$error":"#N/A"},"D-Glucitol 1-(bromoacetate)","D-glucitol 1-(bromoacetate)","94201-42-0",{"$error":"#N/A"},"OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)CBr",false,"kemimarket","AAXYNEPPTOVSSR-UHFFFAOYSA-N","InChI=1S/C8H15BrO7/c9-1-6(13)16-3-5(12)8(15)7(14)4(11)2-10/h4-5,7-8,10-12,14-15H,1-3H2","OCC(C(C(C(COC(=O)CBr)O)O)O)O","AAXYNEPPTOVSSR-IXROVEORSA-N","InChI=1S/C8H15BrO7/c9-1-6(13)16-3-5(12)8(15)7(14)4(11)2-10/h4-5,7-8,10-12,14-15H,1-3H2/t4-,5+,7-,8-/m1/s1","OC[C@H]([C@H]([C@@H]([C@H](COC(=O)CBr)O)O)O)O","C8H15Br1O7",0,"302.00011572","303.007392172","324.9893368","320.033941278","300.992839268",361.013968636,-2.581,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["24953","24954","TRANS-3-HEPTENYL ACETATE","(E)-hept-3-enyl acetate;(Z)-Hept-3-enyl Acetate.;CIS-3-HEPTENYL ACETATE;(Z)-hept-3-enyl acetate","1576-77-8","1576-78-9","CCC/C=C/CCOC(C)=O",false,"cosing;reach_annex_iii;cp_cat;norman","AAYIYWGTGAUKQY-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3","CCCC=CCCOC(=O)C","AAYIYWGTGAUKQY-AATRIKPKSA-N","InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+","CCC/C=C/CCOC(=O)C","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,2.782,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87349",{"$error":"#N/A"},"10-methoxy-4-(1-methylpiperidin-4-yl)-4H-benzo[4.5]cyclohepta[1,2-b]thiophene-4-ol",{"$error":"#N/A"},"59743-88-3",{"$error":"#N/A"},"COC1=Cc2ccccc2C(O)(C3CCN(C)CC3)c4ccsc14",false,"reach_annex_iii","AAYKXJAFSKIHRK-UHFFFAOYSA-N","InChI=1S/C20H23NO2S/c1-21-10-7-15(8-11-21)20(22)16-6-4-3-5-14(16)13-18(23-2)19-17(20)9-12-24-19/h3-6,9,12-13,15,22H,7-8,10-11H2,1-2H3","COC1=Cc2ccccc2C(c2c1scc2)(O)C1CCN(CC1)C","AAYKXJAFSKIHRK-UHFFFAOYSA-N","InChI=1S/C20H23NO2S/c1-21-10-7-15(8-11-21)20(22)16-6-4-3-5-14(16)13-18(23-2)19-17(20)9-12-24-19/h3-6,9,12-13,15,22H,7-8,10-11H2,1-2H3","COC1=Cc2ccccc2C(c2c1scc2)(O)C1CCN(CC1)C","C20H23N1O2S1",0,"341.144949716","342.152226168","364.134170796","359.178775274","340.137673264",400.158802632,3.111,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79104",{"$error":"#N/A"},"Bis(4-fluorophenyl)phenylphosphine oxide",{"$error":"#N/A"},"54300-32-2",{"$error":"#N/A"},"Fc1ccc(cc1)[P](=O)(c2ccccc2)c3ccc(F)cc3",false,"reach_annex_iii","AAYLOGMTTMROGA-UHFFFAOYSA-N","InChI=1S/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H","Fc1ccc(cc1)P(=O)(c1ccc(cc1)F)c1ccccc1","AAYLOGMTTMROGA-UHFFFAOYSA-N","InChI=1S/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H","Fc1ccc(cc1)P(=O)(c1ccc(cc1)F)c1ccccc1","C18H13F2O1P1",0,"314.067207926","315.074484378","337.056429006","332.101033484","313.059931474",373.081060842,5.419,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36002","36003","[Name confidential or not available]","2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-;(2E)-4-Dimethylpent-2-enoic acid","21016-46-6",{"$error":"#N/A"},"CC(C)\\C=C(/C)C(=O)OCC;CCOC(=O)C(\\C)=C\\C(C)C",false,"efsa;kemimarket","AAYYTNPAPOADFH-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-5-11-9(10)8(4)6-7(2)3/h6-7H,5H2,1-4H3","CCOC(=O)C(=CC(C)C)C","AAYYTNPAPOADFH-SOFGYWHQSA-N","InChI=1S/C9H16O2/c1-5-11-9(10)8(4)6-7(2)3/h6-7H,5H2,1-4H3/b8-6+","CCOC(=O)/C(=C/C(C)C)/C","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,2.629,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","flavorant = 1; fragrance = 1","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["52829","52830","Octyl-2-naphthol",{"$error":"#N/A"},"31215-05-1",{"$error":"#N/A"},"CCCCCCCCC1=C(O)C=CC2=CC=CC=C12;CCCCCCCCc1c(O)ccc2ccccc12",false,"kemimarket;reach_annex_iii","AAZCPESOYPGWEG-UHFFFAOYSA-N","InChI=1S/C18H24O/c1-2-3-4-5-6-7-12-17-16-11-9-8-10-15(16)13-14-18(17)19/h8-11,13-14,19H,2-7,12H2,1H3","CCCCCCCCc1c(O)ccc2c1cccc2","AAZCPESOYPGWEG-UHFFFAOYSA-N","InChI=1S/C18H24O/c1-2-3-4-5-6-7-12-17-16-11-9-8-10-15(16)13-14-18(17)19/h8-11,13-14,19H,2-7,12H2,1H3","CCCCCCCCc1c(O)ccc2c1cccc2","C18H24O1",0,"256.182715388","257.18999184","279.171936468","274.216540946","255.175438936",315.196568304,6.986,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49908",{"$error":"#N/A"},"Bis(2-chlorophenethyl) disulphide",{"$error":"#N/A"},"29184-39-2",{"$error":"#N/A"},"ClC(CSSCC(Cl)c1ccccc1)c2ccccc2",false,"reach_annex_iii","AAZRETWAQFEOEW-UHFFFAOYSA-N","InChI=1S/C16H16Cl2S2/c17-15(13-7-3-1-4-8-13)11-19-20-12-16(18)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2","ClC(c1ccccc1)CSSCC(c1ccccc1)Cl","AAZRETWAQFEOEW-UHFFFAOYSA-N","InChI=1S/C16H16Cl2S2/c17-15(13-7-3-1-4-8-13)11-19-20-12-16(18)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2","ClC(c1ccccc1)CSSCC(c1ccccc1)Cl","C16H16Cl2S2",0,"342.007047392","343.014323844","364.996268472","360.04087295","340.99977094",401.020900308,5.726,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122090","122091","Silane, trichloro(4-chlorophenyl)-","Trichloro(p-chlorophenyl)silane","825-94-5",{"$error":"#N/A"},"ClC1=CC=C(C=C1)[Si](Cl)(Cl)Cl;Clc1ccc(cc1)[Si](Cl)(Cl)Cl",false,"kemimarket;reach_annex_iii","ABADVTXFGWCNBV-UHFFFAOYSA-N","InChI=1S/C6H4Cl4Si/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H","Clc1ccc(cc1)[Si](Cl)(Cl)Cl","ABADVTXFGWCNBV-UHFFFAOYSA-N","InChI=1S/C6H4Cl4Si/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H","Clc1ccc(cc1)[Si](Cl)(Cl)Cl","C6H4Cl4Si1",0,"243.883637458","244.89091391","266.872858538","261.917463016","242.876361006",302.897490374,4.55,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18292",{"$error":"#N/A"},"(1S,3R)-3-((Z)-2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarbonyl chloride",{"$error":"#N/A"},"139237-90-4",{"$error":"#N/A"},"CC1(C)C(C=C(Cl)C(F)(F)F)C1C(Cl)=O",false,"norman","ABALMDTULZCSTP-UHFFFAOYSA-N","InChI=1S/C9H9Cl2F3O/c1-8(2)4(6(8)7(11)15)3-5(10)9(12,13)14/h3-4,6H,1-2H3","ClC(=CC1C(C1(C)C)C(=O)Cl)C(F)(F)F","ABALMDTULZCSTP-UHFFFAOYSA-N","InChI=1S/C9H9Cl2F3O/c1-8(2)4(6(8)7(11)15)3-5(10)9(12,13)14/h3-4,6H,1-2H3","ClC(=CC1C(C1(C)C)C(=O)Cl)C(F)(F)F","C9H9Cl2F3O1",0,"259.998254928","261.00553138","282.987476008","278.032080486","258.990978476",319.012107844,3.445,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91958",{"$error":"#N/A"},"2-ethylhexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate",{"$error":"#N/A"},"62256-00-2",{"$error":"#N/A"},"CCCCC(CC)COC(=O)C1CCC2OC2C1",false,"reach_annex_iii;cp_cat","ABAMRJVWDHJBTI-UHFFFAOYSA-N","InChI=1S/C15H26O3/c1-3-5-6-11(4-2)10-17-15(16)12-7-8-13-14(9-12)18-13/h11-14H,3-10H2,1-2H3","CCCCC(COC(=O)C1CCC2C(C1)O2)CC","ABAMRJVWDHJBTI-UHFFFAOYSA-N","InChI=1S/C15H26O3/c1-3-5-6-11(4-2)10-17-15(16)12-7-8-13-14(9-12)18-13/h11-14H,3-10H2,1-2H3","CCCCC(COC(=O)C1CCC2C(C1)O2)CC","C15H26O3",0,"254.188194692","255.195471144","277.177415772","272.22202025","253.18091824",313.202047608,3.833,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"industrial_fluid = 2; consumer_use = 1; fuel = 1; industrial_manufacturing_ACToRUseDB = 1; transportation = 1","ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 1; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1; SPIN detpcat = 1; SPIN UC62 = 1"]
["6673",{"$error":"#N/A"},"2-Bromo-3-nitrilopropionamide","2-monobromo-3-nitrilopropionamide","1113-55-9",{"$error":"#N/A"},"NC(=O)C(Br)C#N",false,"kemimarket;cp_cat","ABBGMXMPOCXVNL-UHFFFAOYSA-N","InChI=1S/C3H3BrN2O/c4-2(1-5)3(6)7/h2H,(H2,6,7)","NC(=O)C(C#N)Br","ABBGMXMPOCXVNL-UHFFFAOYSA-N","InChI=1S/C3H3BrN2O/c4-2(1-5)3(6)7/h2H,(H2,6,7)","NC(=O)C(C#N)Br","C3H3Br1N2O1",0,"161.942875636","162.950152088","184.932096716","179.976701194","160.935599184",220.956728552,-0.96,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 5; paper = 4; pesticide = 3; gas = 2; resource_extraction = 2; animal = 1; biocide = 1; chemical = 1; feed = 1; flavor = 1; food_additive = 1; industrial_manufacturing_ACToRUseDB = 1; non_agricultural = 1; preservatives = 1; slimicide = 1","SPIN NACE = 3; SPIN UC62 = 3; ACToR Assays and Lists = 2; SPIN detpcat = 2; SPIN Industrial sector = 2; ACToR UseDB = 1"]
["81847","81848","Isoproturon-desmethyl","Isoproturon-didemethyl","56046-17-4",{"$error":"#N/A"},"CC(C)C1=CC=C(NC(N)=O)C=C1;N(C(=O)N)c1ccc(cc1)C(C)C",false,"massbankref;mzclouddb;stoffident;norman","ABBKOIZWGCVCKE-UHFFFAOYSA-N","InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)","CC(c1ccc(cc1)NC(=O)N)C","ABBKOIZWGCVCKE-UHFFFAOYSA-N","InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)","CC(c1ccc(cc1)NC(=O)N)C","C10H14N2O1",0,"178.110613088","179.11788954","201.099834168","196.144438646","177.103336636",237.124466004,1.803,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8697","8698","Acetamide, N-(2-hydroxy-1-naphthalenyl)-","N-(2-hydroxy-1-naphthyl)acetamide","117-93-1",{"$error":"#N/A"},"CC(=O)NC1=C(O)C=CC2=CC=CC=C12;CC(=O)Nc1c(O)ccc2ccccc12",false,"kemimarket;reach_annex_iii","ABBNXJIPPYAOSC-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-8(14)13-12-10-5-3-2-4-9(10)6-7-11(12)15/h2-7,15H,1H3,(H,13,14)","CC(=O)Nc1c(O)ccc2c1cccc2","ABBNXJIPPYAOSC-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-8(14)13-12-10-5-3-2-4-9(10)6-7-11(12)15/h2-7,15H,1H3,(H,13,14)","CC(=O)Nc1c(O)ccc2c1cccc2","C12H11N1O2",0,"201.078978602","202.086255054","224.068199682","219.11280416","200.07170215",260.092831518,2.565,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2518","2519","Sulfamidochrysoidine","p-[(2,4-diaminophenyl)azo]benzenesulphonamide;sulfamidochrysoidine","103-12-8",{"$error":"#N/A"},"Nc1ccc(N=Nc2ccc(cc2)[S](N)(=O)=O)c(N)c1;Nc1ccc(N=Nc2ccc(cc2)S(N)(=O)=O)c(N)c1",false,"reach_annex_iii;norman","ABBQGOCHXSPKHJ-UHFFFAOYSA-N","InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)","Nc1ccc(c(c1)N)N=Nc1ccc(cc1)S(=O)(=O)N","ABBQGOCHXSPKHJ-UHFFFAOYSA-N","InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)","Nc1ccc(c(c1)N)N=Nc1ccc(cc1)S(=O)(=O)N","C12H13N5O2S1",0,"291.078995436","292.086271888","314.068216516","309.112820994","290.071718984",350.092848352,0.965,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2517",{"$error":"#N/A"},"Sulfamidochrysoidine","p-[(2,4-diaminophenyl)azo]benzenesulphonamide;sulfamidochrysoidine","103-12-8",{"$error":"#N/A"},"NC1=CC(N)=C(C=C1)\\N=N\\C1=CC=C(C=C1)S(N)(=O)=O",false,"itnantibiotic;kemimarket;stoffident","ABBQGOCHXSPKHJ-UHFFFAOYSA-N","InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)","Nc1ccc(c(c1)N)N=Nc1ccc(cc1)S(=O)(=O)N","ABBQGOCHXSPKHJ-WUKNDPDISA-N","InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+","Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)S(=O)(=O)N","C12H13N5O2S1",0,"291.078995436","292.086271888","314.068216516","309.112820994","290.071718984",350.092848352,0.965,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["126689",{"$error":"#N/A"},"3-hydroxy-4-[[4-[[4-[(2-hydroxy-6-sulpho-1-naphthyl)azo]-o-tolyl]methyl]-m-tolyl]azo]naphthalene-2,7-disulphonic acid, sodium salt",{"$error":"#N/A"},"85030-31-5",{"$error":"#N/A"},"[Na+].[Na+].[Na+].Cc1cc(N\\N=C2\\C(=O)C=Cc3cc(ccc23)[S]([O-])(=O)=O)ccc1Cc4ccc(N\\N=C5/C(=O)C(=Cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc4C",false,"reach_annex_iii","ABBSBYHPQCRHGI-UHFFFAOYSA-N","InChI=1S/C35H28N4O11S3/c1-19-13-25(36-38-33-29-10-8-27(51(42,43)44)16-23(29)5-12-31(33)40)6-3-21(19)15-22-4-7-26(14-20(22)2)37-39-34-30-11-9-28(52(45,46)47)17-24(30)18-32(35(34)41)53(48,49)50/h3-14,16-18,33-34H,15H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)","Cc1cc(ccc1Cc1ccc(cc1C)N=NC1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O)N=NC1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)O","ABBSBYHPQCRHGI-NFSGFYSESA-N","InChI=1S/C35H28N4O11S3/c1-19-13-25(36-38-33-29-10-8-27(51(42,43)44)16-23(29)5-12-31(33)40)6-3-21(19)15-22-4-7-26(14-20(22)2)37-39-34-30-11-9-28(52(45,46)47)17-24(30)18-32(35(34)41)53(48,49)50/h3-14,16-18,33-34H,15H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b38-36+,39-37+","Cc1cc(ccc1Cc1ccc(cc1C)/N=N/C1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O)/N=N/C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)O","C35H28N4O11S3",0,"776.091669946","777.098946398","799.080891026","794.125495504","775.084393494",835.105522862,4.075,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129900",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"87075-61-4",{"$error":"#N/A"},"CCCCCCCC/C=C/CCCCCCCCCCCCNC(=O)CCCCCCCCCCC\\C=C\\CCCCCCCC",false,"reach_annex_iii","ABCFHTQGKNXCHE-UHFFFAOYSA-N","InChI=1S/C44H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43H2,1-2H3,(H,45,46)","CCCCCCCCC=CCCCCCCCCCCCCNC(=O)CCCCCCCCCCCC=CCCCCCCCC","ABCFHTQGKNXCHE-XPWSMXQVSA-N","InChI=1S/C44H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43H2,1-2H3,(H,45,46)/b19-17+,20-18+","CCCCCCCC/C=C/CCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC","C44H85N1O1",0,"643.66311635","644.670392802","666.65233743","661.696941908","642.655839898",702.676969266,21.334,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98105",{"$error":"#N/A"},"(6?)-6,19-epoxyandrost-4-ene-3,17-dione",{"$error":"#N/A"},"6563-83-3",{"$error":"#N/A"},"CC12CCC3C(CC4OCC33CCC(=O)C=C43)C1CCC2=O",false,"norman","ABDBICZRDFSYAS-UHFFFAOYSA-N","InChI=1S/C19H24O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16H,2-7,9-10H2,1H3","O=C1CCC23C(=C1)C(OC2)CC1C3CCC2(C1CCC2=O)C","ABDBICZRDFSYAS-UHFFFAOYSA-N","InChI=1S/C19H24O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16H,2-7,9-10H2,1H3","O=C1CCC23C(=C1)C(OC2)CC1C3CCC2(C1CCC2=O)C","C19H24O3",0,"300.172544628","301.17982108","323.161765708","318.206370186","299.165268176",359.186397544,0.884,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81563","81564","2-Cyclopentyl-4-nitrophenol","2-cyclopentyl-4-nitrophenol","55910-34-4",{"$error":"#N/A"},"OC1=C(C=C(C=C1)[N+]([O-])=O)C1CCCC1;Oc1ccc(cc1C2CCCC2)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","ABDCPGIQMBSVEO-UHFFFAOYSA-N","InChI=1S/C11H13NO3/c13-11-6-5-9(12(14)15)7-10(11)8-3-1-2-4-8/h5-8,13H,1-4H2","Oc1ccc(cc1C1CCCC1)[N+](=O)[O-]","ABDCPGIQMBSVEO-UHFFFAOYSA-N","InChI=1S/C11H13NO3/c13-11-6-5-9(12(14)15)7-10(11)8-3-1-2-4-8/h5-8,13H,1-4H2","Oc1ccc(cc1C1CCCC1)[N+](=O)[O-]","C11H13N1O3",0,"207.089543286","208.096819738","230.078764366","225.123368844","206.082266834",266.103396202,3.5,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133341","133342","1,2-Dimethoxybenzene","veratrole;VERATROLE;Benzene, 1,2-dimethoxy-","91-16-7",{"$error":"#N/A"},"COC1=CC=CC=C1OC;COc1ccccc1OC",false,"eucosmetics;kemimarket;mzclouddb;stoffident;efsa;norman;cosing;cp_cat;oecd_hpv","ABDKAPXRBAPSQN-UHFFFAOYSA-N","InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3","COc1ccccc1OC","ABDKAPXRBAPSQN-UHFFFAOYSA-N","InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3","COc1ccccc1OC","C8H10O2",0,"138.06807956","139.075356012","161.05730064","156.101905118","137.060803108",197.081932476,1.584,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 11","perfuming = 9; flavorant = 1; fragrance = 1","food_additive = 2; inert_ingredient = 2; manufacturing = 2; pesticide = 2; chemical = 1; consumer_use = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1; inert_ACToRUseDB = 1; raw_material = 1","ACToR Assays and Lists = 5; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["109827",{"$error":"#N/A"},"ethylecgonine",{"$error":"#N/A"},"70939-97-8",{"$error":"#N/A"},"CCOC(=O)[C@@H]1[C@H]2CC[C@H](C[C@@H]1O)N2C",false,"norman","ABDMBNAKYBUEEX-UHFFFAOYSA-N","InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3","CCOC(=O)C1C(O)CC2N(C1CC2)C","ABDMBNAKYBUEEX-DOLQZWNJSA-N","InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1","CCOC(=O)[C@H]1[C@@H](O)C[C@@H]2N([C@@H]1CC2)C","C11H19N1O3",0,"213.136493478","214.14376993","236.125714558","231.170319036","212.129217026",272.150346394,0.702,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106106",{"$error":"#N/A"},"5,9-dimethyl-4,9-decadienal","4,9-Decadienal, 5,9-dimethyl-","68844-98-4",{"$error":"#N/A"},"CC(=C)CCCC(C)=CCCC=O",false,"kemimarket","ABDPYMYJZBDRKL-UHFFFAOYSA-N","InChI=1S/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h8,10H,1,4-7,9H2,2-3H3","O=CCCC=C(CCCC(=C)C)C","ABDPYMYJZBDRKL-UHFFFAOYSA-N","InChI=1S/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h8,10H,1,4-7,9H2,2-3H3","O=CCCC=C(CCCC(=C)C)C","C12H20O1",0,"180.15141526","181.158691712","203.14063634","198.185240818","179.144138808",239.165268176,3.812,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106105",{"$error":"#N/A"},"5,9-dimethyl-4,9-decadienal","4,9-Decadienal, 5,9-dimethyl-","68844-98-4",{"$error":"#N/A"},"CC(=C)CCC/C(C)=C/CCC=O",false,"reach_annex_iii","ABDPYMYJZBDRKL-UHFFFAOYSA-N","InChI=1S/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h8,10H,1,4-7,9H2,2-3H3","O=CCCC=C(CCCC(=C)C)C","ABDPYMYJZBDRKL-XYOKQWHBSA-N","InChI=1S/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h8,10H,1,4-7,9H2,2-3H3/b12-8+","O=CCC/C=C(/CCCC(=C)C)\\C","C12H20O1",0,"180.15141526","181.158691712","203.14063634","198.185240818","179.144138808",239.165268176,3.812,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34123","34124","10-Chloroanthracene-9-methanol","10-chloroanthracene-9-methanol","19996-02-2",{"$error":"#N/A"},"OCC1=C2C=CC=CC2=C(Cl)C2=CC=CC=C12;OCc1c2ccccc2c(Cl)c3ccccc13",false,"kemimarket;reach_annex_iii","ABDVUIRYSXXVKE-UHFFFAOYSA-N","InChI=1S/C15H11ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-8,17H,9H2","OCc1c2ccccc2c(c2c1cccc2)Cl","ABDVUIRYSXXVKE-UHFFFAOYSA-N","InChI=1S/C15H11ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-8,17H,9H2","OCc1c2ccccc2c(c2c1cccc2)Cl","C15H11Cl1O1",0,"242.049842682","243.057119134","265.039063762","260.08366824","241.04256623",301.063695598,4.365,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58076",{"$error":"#N/A"},"Adenylyl-(3'-5')-adenosine 3'-monophosphate",{"$error":"#N/A"},"3536-89-8",{"$error":"#N/A"},"Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@H]3O",false,"reach_annex_iii","ABDWNIRZBUVFHC-UHFFFAOYSA-N","InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)13(7(1-31)40-19)43-45(37,38)39-2-8-14(42-44(34,35)36)12(33)20(41-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)","OCC1OC(C(C1OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N","ABDWNIRZBUVFHC-XPWFQUROSA-N","InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)13(7(1-31)40-19)43-45(37,38)39-2-8-14(42-44(34,35)36)12(33)20(41-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1","OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N","C20H26N10O13P2",0,"676.115603972","677.122880424","699.104825052","694.14942953","675.10832752",735.129456888,-5.99,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44178","44179","p-fluorophenyl 4-piperidyl ketone hydrochloride","p-Fluorophenyl 4-piperidyl ketone hydrochloride","25519-78-2",{"$error":"#N/A"},"[H+].[Cl-].Fc1ccc(cc1)C(=O)C2CCNCC2;Cl.FC1=CC=C(C=C1)C(=O)C1CCNCC1",false,"reach_annex_iii;kemimarket","ABERUOJGWHYBJL-UHFFFAOYSA-N","InChI=1S/C12H14FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-4,10,14H,5-8H2","O=C(c1ccc(cc1)F)C1CCNCC1","ABERUOJGWHYBJL-UHFFFAOYSA-N","InChI=1S/C12H14FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-4,10,14H,5-8H2","O=C(c1ccc(cc1)F)C1CCNCC1","C12H14F1N1O1",0,"207.105942278","208.11321873","230.095163358","225.139767836","206.098665826",266.119795194,1.88,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98946","98947","5-Chloro-2-nitroanisole","5-chloro-2-nitroanisole","6627-53-8",{"$error":"#N/A"},"COC1=C(C=CC(Cl)=C1)[N+]([O-])=O;COc1cc(Cl)ccc1[N+]([O-])=O",false,"kemimarket;reach_annex_iii","ABEUJUYEUCCZQF-UHFFFAOYSA-N","InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3","COc1cc(Cl)ccc1[N+](=O)[O-]","ABEUJUYEUCCZQF-UHFFFAOYSA-N","InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3","COc1cc(Cl)ccc1[N+](=O)[O-]","C7H6Cl1N1O3",0,"187.003620772","188.010897224","209.992841852","205.03744633","185.99634432",246.017473688,2.451,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65948",{"$error":"#N/A"},"Isooctadecyl isooctadecanoate","ISOSTEARYL ISOSTEARATE;Isostearyl isostearate","41669-30-1",{"$error":"#N/A"},"CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C",false,"eucosmetics;stoffident;norman;cosing","ABEXEQSGABRUHS-UHFFFAOYSA-N","InChI=1S/C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4/h34-35H,5-33H2,1-4H3","CC(CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C)C","ABEXEQSGABRUHS-UHFFFAOYSA-N","InChI=1S/C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4/h34-35H,5-33H2,1-4H3","CC(CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C)C","C36H72O2",0,"536.553231544","537.560507996","559.542452624","554.587057102","535.545955092",595.56708446,18.223,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"emollient = 3","binding = 1; emollient = 1; skinconditioning = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["78261",{"$error":"#N/A"},"Tris(p-tolyl)antimony",{"$error":"#N/A"},"5395-43-7",{"$error":"#N/A"},"CC1=CC=C(C=C1)[Sb](C1=CC=C(C)C=C1)C1=CC=C(C)C=C1",false,"t3db","ABFAUGNOBBCFOA-UHFFFAOYSA-N","InChI=1S/3C7H7.Sb/c3*1-7-5-3-2-4-6-7;/h3*3-6H,1H3;","Cc1ccc(cc1)[Sb](c1ccc(cc1)C)c1ccc(cc1)C","ABFAUGNOBBCFOA-UHFFFAOYSA-N","InChI=1S/3C7H7.Sb/c3*1-7-5-3-2-4-6-7;/h3*3-6H,1H3;","Cc1ccc(cc1)[Sb](c1ccc(cc1)C)c1ccc(cc1)C","C21H21Sb1",0,"394.068141372","395.075417824","417.057362452","412.10196693","393.06086492",453.081994288,7.254," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133771","133772","4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid","2H,2H,3H,3H-Perfluorooctanoic acid","914637-49-3",{"$error":"#N/A"},"C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O;OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"norman;frenchlist;normanpri;pfastrier","ABFCFCPCGMHSRX-UHFFFAOYSA-N","InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)","OC(=O)CCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F","ABFCFCPCGMHSRX-UHFFFAOYSA-N","InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)","OC(=O)CCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F","C8H5F11O2",0,"342.0113896","343.018666052","365.00061068","360.045215158","341.004113148",401.025242516,5.057,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30812",{"$error":"#N/A"},"1,1-diethoxyhex-3-yne","1,1-Diethoxyhex-3-yne","18229-85-1",{"$error":"#N/A"},"CCOC(CC#CCC)OCC",false,"kemimarket;reach_annex_iii","ABFCOHSGVBONIO-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-6,9H2,1-3H3","CCOC(CC#CCC)OCC","ABFCOHSGVBONIO-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-6,9H2,1-3H3","CCOC(CC#CCC)OCC","C10H18O2",0,"170.130679816","171.137956268","193.119900896","188.164505374","169.123403364",229.144532732,2.339,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117742","117743","2-Hydroxybenzeneethanol","2-hydroxyphenethyl alcohol","7768-28-7",{"$error":"#N/A"},"OCCC1=CC=CC=C1O;OCCc1ccccc1O",false,"kemimarket;reach_annex_iii;cp_cat","ABFCOJLLBHXNOU-UHFFFAOYSA-N","InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2","OCCc1ccccc1O","ABFCOJLLBHXNOU-UHFFFAOYSA-N","InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2","OCCc1ccccc1O","C8H10O2",0,"138.06807956","139.075356012","161.05730064","156.101905118","137.060803108",197.081932476,0.963,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"consumer_use_ACToRUseDB = 1; detected = 1; electronics = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["32057",{"$error":"#N/A"},"((7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino)methylphosphonic acid",{"$error":"#N/A"},"188696-80-2",{"$error":"#N/A"},"O[P](O)(=O)CNCc1cc(cc2NC(=O)C(=O)Nc12)[N+]([O-])=O",false,"cp_cat","ABFMMCZFKUIJGQ-UHFFFAOYSA-N","InChI=1S/C10H11N4O7P/c15-9-10(16)13-8-5(3-11-4-22(19,20)21)1-6(14(17)18)2-7(8)12-9/h1-2,11H,3-4H2,(H,12,15)(H,13,16)(H2,19,20,21)","[O-][N+](=O)c1cc(CNCP(=O)(O)O)c2c(c1)[nH]c(=O)c(=O)[nH]2","ABFMMCZFKUIJGQ-UHFFFAOYSA-N","InChI=1S/C10H11N4O7P/c15-9-10(16)13-8-5(3-11-4-22(19,20)21)1-6(14(17)18)2-7(8)12-9/h1-2,11H,3-4H2,(H,12,15)(H,13,16)(H2,19,20,21)","[O-][N+](=O)c1cc(CNCP(=O)(O)O)c2c(c1)[nH]c(=O)c(=O)[nH]2","C10H11N4O7P1",0,"330.036535222","331.043811674","353.025756302","348.07036078","329.02925877",389.050388138,-0.569000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["34147","34148","2,2,2-Trichloro-1-phenylethanol","2,2,2-trichloro-1-phenylethanol","2000-43-3",{"$error":"#N/A"},"OC(C1=CC=CC=C1)C(Cl)(Cl)Cl;OC(c1ccccc1)C(Cl)(Cl)Cl",false,"kemimarket;reach_annex_iii","ABFRBTDJEKZSRM-UHFFFAOYSA-N","InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H","OC(C(Cl)(Cl)Cl)c1ccccc1","ABFRBTDJEKZSRM-UHFFFAOYSA-N","InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H","OC(C(Cl)(Cl)Cl)c1ccccc1","C8H7Cl3O1",0,"223.956247974","224.963524426","246.945469054","241.990073532","222.948971522",282.97010089,3.15,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67115","67116","7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-pyrido(3,2-b)-1,4-diazepin-2-one 4-oxide","7-chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-pyrido[3,2-b]-1,4-diazepin-2-one 4-oxide","42785-23-9",{"$error":"#N/A"},"ClC1=NC2=C(NC(=O)CC(=O)N2C2=CC=CC=C2Cl)C=C1;Clc1ccc2NC(=O)CC(=O)N(c3ccccc3Cl)c2n1",false,"kemimarket;reach_annex_iii","ABFSJKJZYUNTMF-UHFFFAOYSA-N","InChI=1S/C14H9Cl2N3O2/c15-8-3-1-2-4-10(8)19-13(21)7-12(20)17-9-5-6-11(16)18-14(9)19/h1-6H,7H2,(H,17,20)","O=C1CC(=O)N(c2c(N1)ccc(n2)Cl)c1ccccc1Cl","ABFSJKJZYUNTMF-UHFFFAOYSA-N","InChI=1S/C14H9Cl2N3O2/c15-8-3-1-2-4-10(8)19-13(21)7-12(20)17-9-5-6-11(16)18-14(9)19/h1-6H,7H2,(H,17,20)","O=C1CC(=O)N(c2c(N1)ccc(n2)Cl)c1ccccc1Cl","C14H9Cl2N3O2",0,"321.007181978","322.01445843","343.996403058","339.041007536","319.999905526",380.021034894,2.328,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37880","132006","2-hydroxyethyl myristate","[Name confidential or not available]","22122-18-5","9004-89-1","CCCCCCCCCCCCCC(=O)OCCO",false,"reach_annex_iii","ABFWOTZXBYVPIF-UHFFFAOYSA-N","InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17/h17H,2-15H2,1H3","CCCCCCCCCCCCCC(=O)OCCO","ABFWOTZXBYVPIF-UHFFFAOYSA-N","InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17/h17H,2-15H2,1H3","CCCCCCCCCCCCCC(=O)OCCO","C16H32O3",0,"272.235144884","273.242421336","295.224365964","290.268970442","271.227868432",331.2489978,6.044,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141466",{"$error":"#N/A"},"4-chlorochalcone",{"$error":"#N/A"},"956-04-7",{"$error":"#N/A"},"Clc1ccc(cc1)/C=C/C(=O)c2ccccc2",false,"reach_annex_iii","ABGIIXRNMHUKII-UHFFFAOYSA-N","InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H","Clc1ccc(cc1)C=CC(=O)c1ccccc1","ABGIIXRNMHUKII-DHZHZOJOSA-N","InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+","Clc1ccc(cc1)/C=C/C(=O)c1ccccc1","C15H11Cl1O1",0,"242.049842682","243.057119134","265.039063762","260.08366824","241.04256623",301.063695598,4.47,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51807",{"$error":"#N/A"},"11ß,21-dihydroxypregna-1,4,16-triene-3,20-dione 21-acetate",{"$error":"#N/A"},"3044-42-6",{"$error":"#N/A"},"CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C",false,"reach_annex_iii","ABGUZAVIFZZDDZ-UHFFFAOYSA-N","InChI=1S/C23H28O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7-10,16-17,19,21,26H,4-6,11-12H2,1-3H3","CC(=O)OCC(=O)C1=CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C","ABGUZAVIFZZDDZ-MHYQPVDNSA-N","InChI=1S/C23H28O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7-10,16-17,19,21,26H,4-6,11-12H2,1-3H3/t16-,17-,19-,21+,22-,23-/m0/s1","CC(=O)OCC(=O)C1=CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C","C23H28O5",0,"384.193673996","385.200950448","407.182895076","402.227499554","383.186397544",443.207526912,2.383,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52877","52878","Piperidine, 4-(phenylmethyl)-","4-benzylpiperidine","31252-42-3",{"$error":"#N/A"},"C(C1CCNCC1)C1=CC=CC=C1;C1CC(CCN1)Cc2ccccc2",false,"kemimarket;reach_annex_iii","ABGXADJDTPFFSZ-UHFFFAOYSA-N","InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2","N1CCC(CC1)Cc1ccccc1","ABGXADJDTPFFSZ-UHFFFAOYSA-N","InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2","N1CCC(CC1)Cc1ccccc1","C12H17N1",0,"175.136099554","176.143376006","198.125320634","193.169925112","174.128823102",234.14995247,2.641,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113669",{"$error":"#N/A"},"N-(2-methyl-1-oxoallyl)methacrylamide","N-(2-Methyl-1-oxoallyl)methacrylamide","7370-82-3",{"$error":"#N/A"},"CC(=C)C(=O)NC(=O)C(C)=C",false,"kemimarket;reach_annex_iii","ABGYXXMZWPKYAU-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-5(2)7(10)9-8(11)6(3)4/h1,3H2,2,4H3,(H,9,10,11)","O=C(C(=C)C)NC(=O)C(=C)C","ABGYXXMZWPKYAU-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-5(2)7(10)9-8(11)6(3)4/h1,3H2,2,4H3,(H,9,10,11)","O=C(C(=C)C)NC(=O)C(=C)C","C8H11N1O2",0,"153.078978602","154.086255054","176.068199682","171.11280416","152.07170215",212.092831518,1.106,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78540","78541","Benzenepropanal, 4-methyl-","3-Tolylpropionaldehyde.;3-p-tolylpropionaldehyde","5406-12-2",{"$error":"#N/A"},"CC1=CC=C(CCC=O)C=C1;Cc1ccc(CCC=O)cc1",false,"eucosmetics;kemimarket;norman;cp_cat","ABGZWIFTZXUDGF-UHFFFAOYSA-N","InChI=1S/C10H12O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-8H,2-3H2,1H3","O=CCCc1ccc(cc1)C","ABGZWIFTZXUDGF-UHFFFAOYSA-N","InChI=1S/C10H12O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-8H,2-3H2,1H3","O=CCCc1ccc(cc1)C","C10H12O1",0,"148.088815004","149.096091456","171.078036084","166.122640562","147.081538552",207.10266792,2.469,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1","cosmetics = 4; personal_care = 4; restricted_Europe = 4; personal_care_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["32642","32643","3,5-Dihydroxybenzonitrile","3,5-dihydroxybenzonitrile","19179-36-3",{"$error":"#N/A"},"OC1=CC(=CC(O)=C1)C#N;Oc1cc(O)cc(c1)C#N",false,"kemimarket;reach_annex_iii","ABHOEQJNEOMTEK-UHFFFAOYSA-N","InChI=1S/C7H5NO2/c8-4-5-1-6(9)3-7(10)2-5/h1-3,9-10H","N#Cc1cc(O)cc(c1)O","ABHOEQJNEOMTEK-UHFFFAOYSA-N","InChI=1S/C7H5NO2/c8-4-5-1-6(9)3-7(10)2-5/h1-3,9-10H","N#Cc1cc(O)cc(c1)O","C7H5N1O2",0,"135.03202841","136.039304862","158.02124949","153.065853968","134.024751958",194.045881326,0.933,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123808",{"$error":"#N/A"},"1-[[4-(1,1-dimethylethyl)phenyl]thio]-4,5,8-tris(phenylthio)anthraquinone",{"$error":"#N/A"},"83929-63-9",{"$error":"#N/A"},"CC(C)(C)c1ccc(Sc2ccc(Sc3ccccc3)c4C(=O)c5c(Sc6ccccc6)ccc(Sc7ccccc7)c5C(=O)c24)cc1",false,"reach_annex_iii","ABHXLCBSTASDKL-UHFFFAOYSA-N","InChI=1S/C42H32O2S4/c1-42(2,3)27-19-21-31(22-20-27)48-35-26-25-34(47-30-17-11-6-12-18-30)38-39(35)41(44)37-33(46-29-15-9-5-10-16-29)24-23-32(36(37)40(38)43)45-28-13-7-4-8-14-28/h4-26H,1-3H3","O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Sc1ccccc1)Sc1ccccc1)Sc1ccc(cc1)C(C)(C)C)Sc1ccccc1","ABHXLCBSTASDKL-UHFFFAOYSA-N","InChI=1S/C42H32O2S4/c1-42(2,3)27-19-21-31(22-20-27)48-35-26-25-34(47-30-17-11-6-12-18-30)38-39(35)41(44)37-33(46-29-15-9-5-10-16-29)24-23-32(36(37)40(38)43)45-28-13-7-4-8-14-28/h4-26H,1-3H3","O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Sc1ccccc1)Sc1ccccc1)Sc1ccc(cc1)C(C)(C)C)Sc1ccccc1","C42H32O2S4",0,"696.128513184","697.135789636","719.117734264","714.162338742","695.121236732",755.1423661,13.705,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139867","139868","1,3-Bis(2-(dimethylamino)phenyl)urea","1,3-bis[2-(dimethylamino)phenyl]urea","94201-83-9",{"$error":"#N/A"},"CN(C)C1=CC=CC=C1NC(=O)NC1=CC=CC=C1N(C)C;CN(C)c1ccccc1NC(=O)Nc2ccccc2N(C)C",false,"kemimarket;reach_annex_iii","ABIBJGOSWOUGGV-UHFFFAOYSA-N","InChI=1S/C17H22N4O/c1-20(2)15-11-7-5-9-13(15)18-17(22)19-14-10-6-8-12-16(14)21(3)4/h5-12H,1-4H3,(H2,18,19,22)","O=C(Nc1ccccc1N(C)C)Nc1ccccc1N(C)C","ABIBJGOSWOUGGV-UHFFFAOYSA-N","InChI=1S/C17H22N4O/c1-20(2)15-11-7-5-9-13(15)18-17(22)19-14-10-6-8-12-16(14)21(3)4/h5-12H,1-4H3,(H2,18,19,22)","O=C(Nc1ccccc1N(C)C)Nc1ccccc1N(C)C","C17H22N4O1",0,"298.179361364","299.186637816","321.168582444","316.213186922","297.172084912",357.19321428,2.9,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70279",{"$error":"#N/A"},"2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-nitro-","5-nitrobarbituric acid","480-68-2",{"$error":"#N/A"},"[O-][N+](=O)C1C(=O)NC(=O)NC1=O",false,"kemimarket;reach_annex_iii","ABICJYZKIYUWEE-UHFFFAOYSA-N","InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)","O=C1NC(=O)C(C(=O)N1)[N+](=O)[O-]","ABICJYZKIYUWEE-UHFFFAOYSA-N","InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)","O=C1NC(=O)C(C(=O)N1)[N+](=O)[O-]","C4H3N3O5",0,"173.007270226","174.014546678","195.996491306","191.041095784","171.999993774",232.021123142,-0.0570000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97955",{"$error":"#N/A"},"a-[[[(2-aminophenyl)methyl]methylamino]methyl]benzyl alcohol",{"$error":"#N/A"},"65514-97-8",{"$error":"#N/A"},"Nc1ccccc1CCNCC(O)c2ccccc2",false,"reach_annex_iii","ABIHESWMALVBQC-UHFFFAOYSA-N","InChI=1S/C16H20N2O/c17-15-9-5-4-6-13(15)10-11-18-12-16(19)14-7-2-1-3-8-14/h1-9,16,18-19H,10-12,17H2","OC(c1ccccc1)CNCCc1ccccc1N","ABIHESWMALVBQC-UHFFFAOYSA-N","InChI=1S/C16H20N2O/c17-15-9-5-4-6-13(15)10-11-18-12-16(19)14-7-2-1-3-8-14/h1-9,16,18-19H,10-12,17H2","OC(c1ccccc1)CNCCc1ccccc1N","C16H20N2O1",0,"256.15756328","257.164839732","279.14678436","274.191388838","255.150286828",315.171416196,1.979,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8061","8062","Bromcresol Purple","Bromocresol purple;bromocresol purple","115-40-2",{"$error":"#N/A"},"CC1=C(O)C(Br)=CC(=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(C)=C(O)C(Br)=C1;Cc1cc(cc(Br)c1O)C2(O[S](=O)(=O)c3ccccc23)c4cc(C)c(O)c(Br)c4",false,"kemimarket;reach_annex_iii;cp_cat","ABIUHPWEYMSGSR-UHFFFAOYSA-N","InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3","Cc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)Br)O","ABIUHPWEYMSGSR-UHFFFAOYSA-N","InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3","Cc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)Br)O","C21H16Br2O5S1",0,"537.908520142","538.915796594","560.897741222","555.9423457","536.90124369",596.922373058,5.05,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"photographic = 3; cleaning_washing = 1; facility = 1; industrial_manufacturing_ACToRUseDB = 1","SPIN UC62 = 2; ACToR UseDB = 1; SPIN detpcat = 1; SPIN Industrial sector = 1"]
["25110","25111","Quinoxaline-2,3-diol","2,3-Quinoxalinedione, 1,4-dihydro-","15804-19-0",{"$error":"#N/A"},"O=C1Nc2ccccc2NC1=O;OC1=C(O)N=C2C=CC=CC2=N1",false,"reach_annex_iii;kemimarket","ABJFBJGGLJVMAQ-UHFFFAOYSA-N","InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)","O=c1[nH]c2ccccc2[nH]c1=O","ABJFBJGGLJVMAQ-UHFFFAOYSA-N","InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)","O=c1[nH]c2ccccc2[nH]c1=O","C8H6N2O2",0,"162.042927452","163.050203904","185.032148532","180.07675301","161.035651",221.056780368,1.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34212","34213","Benzene, 1-(chloromethyl)-2-(1-methylethyl)-","o-(chloromethyl)cumene","20034-71-3",{"$error":"#N/A"},"CC(C)C1=C(CCl)C=CC=C1;CC(C)c1ccccc1CCl",false,"kemimarket;reach_annex_iii","ABJGYUSFOIMJPT-UHFFFAOYSA-N","InChI=1S/C10H13Cl/c1-8(2)10-6-4-3-5-9(10)7-11/h3-6,8H,7H2,1-2H3","ClCc1ccccc1C(C)C","ABJGYUSFOIMJPT-UHFFFAOYSA-N","InChI=1S/C10H13Cl/c1-8(2)10-6-4-3-5-9(10)7-11/h3-6,8H,7H2,1-2H3","ClCc1ccccc1C(C)C","C10H13Cl1",0,"168.070578126","169.077854578","191.059799206","186.104403684","167.063301674",227.084431042,3.89,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["126573","126574","Methylchromone","methylchromone","85-90-5",{"$error":"#N/A"},"CC1=COC2=C(C=CC=C2)C1=O;CC1=COc2ccccc2C1=O",false,"kemimarket;reach_annex_iii;cp_cat","ABJKIHHNDMEBNA-UHFFFAOYSA-N","InChI=1S/C10H8O2/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-6H,1H3","O=c1c(C)coc2c1cccc2","ABJKIHHNDMEBNA-UHFFFAOYSA-N","InChI=1S/C10H8O2/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-6H,1H3","O=c1c(C)coc2c1cccc2","C10H8O2",0,"160.052429496","161.059705948","183.041650576","178.086255054","159.045153044",219.066282412,2.835,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["1775","1776","BUTENAFINE HCL","Butenafine","101827-46-7","101828-21-1","[H+].[Cl-].CN(Cc1ccc(cc1)C(C)(C)C)Cc2cccc3ccccc23;CN(Cc1ccc(cc1)C(C)(C)C)Cc2cccc3ccccc23",false,"cp_cat","ABJKWBDEJIDSJZ-UHFFFAOYSA-N","InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3","CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C","ABJKWBDEJIDSJZ-UHFFFAOYSA-N","InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3","CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C","C23H27N1",0,"317.214349874","318.221626326","340.203570954","335.248175432","316.207073422",376.22820279,6.566,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 3; antifungal = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1; Drugbank = 1"]
["127736",{"$error":"#N/A"},"Bis(2,5-dimethylheptyl) phthalate",{"$error":"#N/A"},"85391-48-6",{"$error":"#N/A"},"CCC(C)CCC(C)COC(=O)c1ccccc1C(=O)OCC(C)CCC(C)CC",false,"reach_annex_iii","ABJMNVCTWJQTJZ-UHFFFAOYSA-N","InChI=1S/C26H42O4/c1-7-19(3)13-15-21(5)17-29-25(27)23-11-9-10-12-24(23)26(28)30-18-22(6)16-14-20(4)8-2/h9-12,19-22H,7-8,13-18H2,1-6H3","CCC(CCC(COC(=O)c1ccccc1C(=O)OCC(CCC(CC)C)C)C)C","ABJMNVCTWJQTJZ-UHFFFAOYSA-N","InChI=1S/C26H42O4/c1-7-19(3)13-15-21(5)17-29-25(27)23-11-9-10-12-24(23)26(28)30-18-22(6)16-14-20(4)8-2/h9-12,19-22H,7-8,13-18H2,1-6H3","CCC(CCC(COC(=O)c1ccccc1C(=O)OCC(CCC(CC)C)C)C)C","C26H42O4",0,"418.308309824","419.315586276","441.297530904","436.342135382","417.301033372",477.32216274,9.618,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["45217","45218","3,4-Diethoxytoluene","3,4-diethoxytoluene","2612-56-8",{"$error":"#N/A"},"CCOC1=C(OCC)C=C(C)C=C1;CCOc1ccc(C)cc1OCC",false,"kemimarket;reach_annex_iii","ABJOFFUIJZDZBE-UHFFFAOYSA-N","InChI=1S/C11H16O2/c1-4-12-10-7-6-9(3)8-11(10)13-5-2/h6-8H,4-5H2,1-3H3","CCOc1cc(C)ccc1OCC","ABJOFFUIJZDZBE-UHFFFAOYSA-N","InChI=1S/C11H16O2/c1-4-12-10-7-6-9(3)8-11(10)13-5-2/h6-8H,4-5H2,1-3H3","CCOc1cc(C)ccc1OCC","C11H16O2",0,"180.115029752","181.122306204","203.104250832","198.14885531","179.1077533",239.128882668,2.867,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87119",{"$error":"#N/A"},"4-amino-1-naphthol hydrochloride",{"$error":"#N/A"},"5959-56-8",{"$error":"#N/A"},"[Cl-].[NH3+]c1ccc(O)c2ccccc12",false,"reach_annex_iii","ABJQKDJOYSQVFX-UHFFFAOYSA-N","InChI=1S/C10H9NO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H,11H2","Oc1ccc(c2c1cccc2)N","ABJQKDJOYSQVFX-UHFFFAOYSA-N","InChI=1S/C10H9NO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H,11H2","Oc1ccc(c2c1cccc2)N","C10H9N1O1",0,"159.068413918","160.07569037","182.057634998","177.102239476","158.061137466",218.082266834,2.065,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50441","50442","4-Pentylpyridine","4-pentylpyridine","2961-50-4",{"$error":"#N/A"},"CCCCCC1=CC=NC=C1;CCCCCc1ccncc1",false,"kemimarket;reach_annex_iii","ABJVUPUJUGBUMM-UHFFFAOYSA-N","InChI=1S/C10H15N/c1-2-3-4-5-10-6-8-11-9-7-10/h6-9H,2-5H2,1H3","CCCCCc1ccncc1","ABJVUPUJUGBUMM-UHFFFAOYSA-N","InChI=1S/C10H15N/c1-2-3-4-5-10-6-8-11-9-7-10/h6-9H,2-5H2,1H3","CCCCCc1ccncc1","C10H15N1",0,"149.12044949","150.127725942","172.10967057","167.154275048","148.113173038",208.134302406,3.378,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66746",{"$error":"#N/A"},"Vinyl perfluorovalerate",{"$error":"#N/A"},"424-37-3",{"$error":"#N/A"},"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C",false,"sfishfluoro","ABKMQSRPKFUWEH-UHFFFAOYSA-N","InChI=1S/C7H3F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H,1H2","C=COC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F","ABKMQSRPKFUWEH-UHFFFAOYSA-N","InChI=1S/C7H3F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H,1H2","C=COC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F","C7H3F9O2",0,"289.998933136","291.006209588","312.988154216","308.032758694","288.991656684",349.012786052,4.036,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4241",{"$error":"#N/A"},"4-hydroxy-3-(2-pyridylazo)naphthalenesulphonic acid",{"$error":"#N/A"},"10558-11-9",{"$error":"#N/A"},"O[S](=O)(=O)C1=CC(=N/Nc2ccccn2)\\C(=O)c3ccccc13",false,"reach_annex_iii","ABKNIEGQRFPGSJ-UHFFFAOYSA-N","InChI=1S/C15H11N3O4S/c19-15-11-6-2-1-5-10(11)13(23(20,21)22)9-12(15)17-18-14-7-3-4-8-16-14/h1-9,12H,(H,20,21,22)","O=C1C(N=Nc2ccccn2)C=C(c2c1cccc2)S(=O)(=O)O","ABKNIEGQRFPGSJ-ISLYRVAYSA-N","InChI=1S/C15H11N3O4S/c19-15-11-6-2-1-5-10(11)13(23(20,21)22)9-12(15)17-18-14-7-3-4-8-16-14/h1-9,12H,(H,20,21,22)/b18-17+","O=C1C(/N=N/c2ccccn2)C=C(c2c1cccc2)S(=O)(=O)O","C15H11N3O4S1",0,"329.047026592","330.054303044","352.036247672","347.08085215","328.03975014",388.060879508,2.115,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104238","104241;104242","Amines, N-C14-18-alkyltrimethylenedi-","Amines, N-(C14-18 and C16-18-unsatd. alkyl)trimethylenedi-;TALLOWAMINOPROPYLA- MINE;TALLOWAMINOPROPYLAMINE;Amines, N-(C14-18 and C16-18-unsatd.alkyl)trimethy","68439-71-4","68439-73-6","CCCCCCCCCCCCCCN(CCC)CCC",false,"cp_cat;cosing;oecd_hpv;norman","ABKXEQSGTRALBW-UHFFFAOYSA-N","InChI=1S/C20H43N/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-21(18-5-2)19-6-3/h4-20H2,1-3H3","CCCCCCCCCCCCCCN(CCC)CCC","ABKXEQSGTRALBW-UHFFFAOYSA-N","InChI=1S/C20H43N/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-21(18-5-2)19-6-3/h4-20H2,1-3H3","CCCCCCCCCCCCCCN(CCC)CCC","C20H43N1",0,"297.339550386","298.346826838","320.328771466","315.373375944","296.332273934",356.353403302,8.665,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6162",{"$error":"#N/A"},"heliomycin",{"$error":"#N/A"},"11029-70-2",{"$error":"#N/A"},"Cc1cc(O)c2C(=O)c3c(O)cc(O)c4C(=O)C(C)(C)c5cc(O)c1c2c5c34",false,"cp_cat","ABLACSIRCKEUOB-UHFFFAOYSA-N","InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3","Oc1cc(O)c2c3c1C(=O)C(c1c3c3c(C2=O)c(O)cc(c3c(c1)O)C)(C)C","ABLACSIRCKEUOB-UHFFFAOYSA-N","InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3","Oc1cc(O)c2c3c1C(=O)C(c1c3c3c(C2=O)c(O)cc(c3c(c1)O)C)(C)C","C22H16O6",0,"376.094688232","377.101964684","399.083909312","394.12851379","375.08741178",435.108541148,3.881,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136678","136679","6-tert-Butyl-2-cyclopentylphenol","6-tert-butyl-2-cyclopentylphenol","93892-31-0",{"$error":"#N/A"},"CC(C)(C)C1=CC=CC(C2CCCC2)=C1O;CC(C)(C)c1cccc(C2CCCC2)c1O",false,"kemimarket;reach_annex_iii","ABLULJUGVQLKDY-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-15(2,3)13-10-6-9-12(14(13)16)11-7-4-5-8-11/h6,9-11,16H,4-5,7-8H2,1-3H3","Oc1c(cccc1C(C)(C)C)C1CCCC1","ABLULJUGVQLKDY-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-15(2,3)13-10-6-9-12(14(13)16)11-7-4-5-8-11/h6,9-11,16H,4-5,7-8H2,1-3H3","Oc1c(cccc1C(C)(C)C)C1CCCC1","C15H22O1",0,"218.167065324","219.174341776","241.156286404","236.200890882","217.159788872",277.18091824,5.214,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88475","88476","1,4-Naphthalenedicarboxylic acid","Naphthalene-1,4-dicarboxylic acid","605-70-9",{"$error":"#N/A"},"OC(=O)C1=C2C=CC=CC2=C(C=C1)C(O)=O;OC(=O)c1ccc(C(O)=O)c2ccccc12",false,"kemimarket;reach_annex_iii","ABMFBCRYHDZLRD-UHFFFAOYSA-N","InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)","OC(=O)c1ccc(c2c1cccc2)C(=O)O","ABMFBCRYHDZLRD-UHFFFAOYSA-N","InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)","OC(=O)c1ccc(c2c1cccc2)C(=O)O","C12H8O4",0,"216.042258736","217.049535188","239.031479816","234.076084294","215.034982284",275.056111652,2.518,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7866",{"$error":"#N/A"},"p-nitrophenyl dimethylsulphamate",{"$error":"#N/A"},"1142-27-4",{"$error":"#N/A"},"CN(C)[S](=O)(=O)Oc1ccc(cc1)[N+]([O-])=O",false,"reach_annex_iii","ABMFUZRWANUQNU-UHFFFAOYSA-N","InChI=1S/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3","CN(S(=O)(=O)Oc1ccc(cc1)[N+](=O)[O-])C","ABMFUZRWANUQNU-UHFFFAOYSA-N","InChI=1S/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3","CN(S(=O)(=O)Oc1ccc(cc1)[N+](=O)[O-])C","C8H10N2O5S1",0,"246.03104217","247.038318622","269.02026325","264.064867728","245.023765718",305.044895086,0.156,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82927",{"$error":"#N/A"},"1,3-diphenylpropylamine",{"$error":"#N/A"},"5689-74-7",{"$error":"#N/A"},"NC(CCc1ccccc1)c2ccccc2",false,"reach_annex_iii","ABMVTYGGTMHHTN-UHFFFAOYSA-N","InChI=1S/C15H17N/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2","NC(c1ccccc1)CCc1ccccc1","ABMVTYGGTMHHTN-UHFFFAOYSA-N","InChI=1S/C15H17N/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2","NC(c1ccccc1)CCc1ccccc1","C15H17N1",0,"211.136099554","212.143376006","234.125320634","229.169925112","210.128823102",270.14995247,3.473,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58739","59383;129850;129851","2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione, sodium salt","2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone, disodium salt;2,5-dichloro-3,6-dihydroxybenzoquinone;2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-","35771-46-1","36275-66-8;87-88-7","[Na+].OC1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-];[Na+].[Na+].[O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-];OC1=C(Cl)C(=O)C(=C(Cl)C1=O)O;OC1=C(Cl)C(=O)C(O)=C(Cl)C1=O",false,"reach_annex_iii;kemimarket","ABMZYKRJKSIXJS-UHFFFAOYSA-N","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h1-2H","ClC1C(=O)C(=O)C(C(=O)C1=O)Cl","ABMZYKRJKSIXJS-UHFFFAOYSA-N","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h1-2H","ClC1C(=O)C(=O)C(C(=O)C1=O)Cl","C6H2Cl2O4",0,"207.933013964","208.940290416","230.922235044","225.966839522","206.925737512",266.94686688,-1.37,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35332",{"$error":"#N/A"},"4-[1-(but-2-enyl)pent-3-enyl]pyridine","Pyridine, 4-[1-(2-butenyl)-3-pentenyl]-","2057-34-3",{"$error":"#N/A"},"C/C=C/CC(C\\C=C\\C)c1ccncc1",false,"reach_annex_iii","ABNCIWHCOXTEEZ-UHFFFAOYSA-N","InChI=1S/C14H19N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h3-6,9-13H,7-8H2,1-2H3","CC=CCC(c1ccncc1)CC=CC","ABNCIWHCOXTEEZ-GGWOSOGESA-N","InChI=1S/C14H19N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h3-6,9-13H,7-8H2,1-2H3/b5-3+,6-4+","C/C=C/CC(c1ccncc1)C/C=C/C","C14H19N1",0,"201.151749618","202.15902607","224.140970698","219.185575176","200.144473166",260.165602534,4.767,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35333",{"$error":"#N/A"},"4-[1-(but-2-enyl)pent-3-enyl]pyridine","Pyridine, 4-[1-(2-butenyl)-3-pentenyl]-","2057-34-3",{"$error":"#N/A"},"CC=CCC(CC=CC)C1=CC=NC=C1",false,"kemimarket","ABNCIWHCOXTEEZ-UHFFFAOYSA-N","InChI=1S/C14H19N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h3-6,9-13H,7-8H2,1-2H3","CC=CCC(c1ccncc1)CC=CC","ABNCIWHCOXTEEZ-UHFFFAOYSA-N","InChI=1S/C14H19N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h3-6,9-13H,7-8H2,1-2H3","CC=CCC(c1ccncc1)CC=CC","C14H19N1",0,"201.151749618","202.15902607","224.140970698","219.185575176","200.144473166",260.165602534,4.767,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51293","51294","Benzyl thiocyanate",{"$error":"#N/A"},"3012-37-1",{"$error":"#N/A"},"N#CSCC1=CC=CC=C1;N#CSCc1ccccc1",false,"kemimarket;tox21sl;reach_annex_iii","ABNDFSOIUFLJAH-UHFFFAOYSA-N","InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2","N#CSCc1ccccc1","ABNDFSOIUFLJAH-UHFFFAOYSA-N","InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2","N#CSCc1ccccc1","C8H7N1S1",0,"149.029919964","150.037196416","172.019141044","167.063745522","148.022643512",208.04377288,1.992,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107373","107374","2,3-Dichloro-5-(trifluoromethyl)pyridine","2,3-dichloro-5-trifluoromethylpyridine;Pyridine, 2,3-dichloro-5-(trifluoromethyl)-","69045-84-7",{"$error":"#N/A"},"FC(F)(F)C1=CN=C(Cl)C(Cl)=C1;FC(F)(F)c1cnc(Cl)c(Cl)c1",false,"kemimarket;stoffident;norman;reach_annex_iii;cp_cat","ABNQGNFVSFKJGI-UHFFFAOYSA-N","InChI=1S/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H","Clc1ncc(cc1Cl)C(F)(F)F","ABNQGNFVSFKJGI-UHFFFAOYSA-N","InChI=1S/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H","Clc1ncc(cc1Cl)C(F)(F)F","C6H2Cl2F3N1",0,"214.951639094","215.958915546","237.940860174","232.985464652","213.944362642",273.96549201,3.028,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 4; agrochemical = 1; fertilizer = 1; pesticide = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["34000",{"$error":"#N/A"},"ELAROFIBAN",{"$error":"#N/A"},"198958-88-2",{"$error":"#N/A"},"OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC2CCNCC2)c3cccnc3",false,"cp_cat","ABNXKGFLZFSILK-UHFFFAOYSA-N","InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)","OC(=O)CC(c1cccnc1)NC(=O)C1CCCN(C1)C(=O)CCC1CCNCC1","ABNXKGFLZFSILK-MOPGFXCFSA-N","InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1","OC(=O)C[C@@H](c1cccnc1)NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1","C22H32N4O4",0,"416.242355544","417.249631996","439.231576624","434.276181102","415.235079092",475.25620846,0.199,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138289","138290;138291","2-[4-(6-chloroquinoxaline-2-yl-oxy)phenoxy]propanoic acid, (2R)-","Quizalofop-P (free acid);Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, (2R)-;(R)-2-[4-(6-Chloro-2-quinoxalinyloxy)phenoxy]propionic acid;Quizalofop-P","94051-08-8",{"$error":"#N/A"},"C[C@@H](OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O;C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O;O=C(O)[C@@H](C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2",false,"kemimarket;stoffident;norman;reach_annex_iii;cp_cat;efsa","ABOOPXYCKNFDNJ-UHFFFAOYSA-N","InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)","OC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C","ABOOPXYCKNFDNJ-SNVBAGLBSA-N","InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1","OC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C","C17H13Cl1N2O4",0,"344.056384626","345.063661078","367.045605706","362.090210184","343.049108174",403.070237542,3.616,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 5; food_additive = 2; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 6; ACToR UseDB = 1"]
["116570","116571","Quizalofop","Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-;[Name confidential or not available]","76578-12-6",{"$error":"#N/A"},"CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O;CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O",false,"stoffident;reach_annex_iii;cp_cat","ABOOPXYCKNFDNJ-UHFFFAOYSA-N","InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)","OC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C","ABOOPXYCKNFDNJ-UHFFFAOYSA-N","InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)","OC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C","C17H13Cl1N2O4",0,"344.056384626","345.063661078","367.045605706","362.090210184","343.049108174",403.070237542,3.616,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 7; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 8; ACToR UseDB = 1"]
["60345","143983;144325","1,3-bis(4-chloro-a,a,a-trifluoro-m-tolyl)urea","Flucofuron;Flucofuron|N,N'-Bis[4-chloro-3-(trifluoromethyl)phenyl]urea","370-50-3","NOCAS_891521","FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl;FC(F)(F)C1=C(Cl)C=CC(NC(=O)NC2=CC(=C(Cl)C=C2)C(F)(F)F)=C1;C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C(F)(F)F)Cl",false,"reach_annex_iii;massbankeusp;norman","ABOVRDBEJDIBMZ-UHFFFAOYSA-N","InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)","O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccc(c(c1)C(F)(F)F)Cl","ABOVRDBEJDIBMZ-UHFFFAOYSA-N","InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)","O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccc(c(c1)C(F)(F)F)Cl","C15H8Cl2F6N2O1",0,"415.991787516","416.999063968","438.981008596","434.025613074","414.984511064",475.005640432,5.576,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68866",{"$error":"#N/A"},"Benzenemethanesulfonamide",{"$error":"#N/A"},"4563-33-1",{"$error":"#N/A"},"NS(=O)(=O)CC1=CC=CC=C1",false,"kemimarket","ABOYDMHGKWRPFD-UHFFFAOYSA-N","InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","NS(=O)(=O)Cc1ccccc1","ABOYDMHGKWRPFD-UHFFFAOYSA-N","InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","NS(=O)(=O)Cc1ccccc1","C7H9N1O2S1",0,"171.035399268","172.04267572","194.024620348","189.069224826","170.028122816",230.049252184,0.473,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109303",{"$error":"#N/A"},"1,2-dichlorohexafluorocyclopentene",{"$error":"#N/A"},"706-79-6",{"$error":"#N/A"},"FC1(F)C(=C(Cl)C(F)(F)C1(F)F)Cl",false,"reach_annex_iii","ABPBVCKGWWGZDP-UHFFFAOYSA-N","InChI=1S/C5Cl2F6/c6-1-2(7)4(10,11)5(12,13)3(1,8)9","ClC1=C(Cl)C(C(C1(F)F)(F)F)(F)F","ABPBVCKGWWGZDP-UHFFFAOYSA-N","InChI=1S/C5Cl2F6/c6-1-2(7)4(10,11)5(12,13)3(1,8)9","ClC1=C(Cl)C(C(C1(F)F)(F)F)(F)F","C5Cl2F6",0,"243.92812462","244.935401072","266.9173457","261.961950178",{"$error":"#N/A"},302.941977536,2.941,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67160",{"$error":"#N/A"},"[1,3-dihydro-5,6-bis[[(2-hydroxy-1-naphthyl)methylene]amino]-2H-benzimidazol-2-onato(2-)-N5,N6,O5,O6]nickel",{"$error":"#N/A"},"42844-93-9",{"$error":"#N/A"},"[Ni++].[O-]c1ccc2ccccc2c1C=Nc3cc4NC(=O)Nc4cc3N=Cc5c([O-])ccc6ccccc56",false,"cp_cat","ABPZIVDVBYQVBG-UHFFFAOYSA-N","InChI=1S/C29H20N4O3/c34-27-11-9-17-5-1-3-7-19(17)21(27)15-30-23-13-25-26(33-29(36)32-25)14-24(23)31-16-22-20-8-4-2-6-18(20)10-12-28(22)35/h1-16,34-35H,(H2,32,33,36)","Oc1ccc2c(c1C=Nc1cc3[nH]c(=O)[nH]c3cc1N=Cc1c(O)ccc3c1cccc3)cccc2","ABPZIVDVBYQVBG-UHFFFAOYSA-N","InChI=1S/C29H20N4O3/c34-27-11-9-17-5-1-3-7-19(17)21(27)15-30-23-13-25-26(33-29(36)32-25)14-24(23)31-16-22-20-8-4-2-6-18(20)10-12-28(22)35/h1-16,34-35H,(H2,32,33,36)","Oc1ccc2c(c1C=Nc1cc3[nH]c(=O)[nH]c3cc1N=Cc1c(O)ccc3c1cccc3)cccc2","C29H20N4O3",0,"472.15354054","473.160816992","495.14276162","490.187366098","471.146264088",531.167393456,4.888,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119165","119166","3-(3,4-Dichlorophenoxy)benzaldehyde","m-(3,4-dichlorophenoxy)benzaldehyde","79124-76-8",{"$error":"#N/A"},"ClC1=C(Cl)C=C(OC2=CC=CC(C=O)=C2)C=C1;Clc1ccc(Oc2cccc(C=O)c2)cc1Cl",false,"kemimarket;reach_annex_iii","ABQHJSHFFLAGHF-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O2/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16/h1-8H","O=Cc1cccc(c1)Oc1ccc(c(c1)Cl)Cl","ABQHJSHFFLAGHF-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O2/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16/h1-8H","O=Cc1cccc(c1)Oc1ccc(c(c1)Cl)Cl","C13H8Cl2O2",0,"265.990134916","266.997411368","288.979355996","284.023960474","264.982858464",325.003987832,4.443,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115679",{"$error":"#N/A"},"1,1,1,3,4,4,4-Heptafluoro-3-(trifluoromethyl)butan-2-one","2-Butanone, 1,1,1,2,4,4,4-heptafluoro-3-(trifluoromethyl)-","756-12-7",{"$error":"#N/A"},"FC(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)F",false,"kemimarket;sfishfluoro;stoffident;norman","ABQIAHFCJGVSDJ-UHFFFAOYSA-N","InChI=1S/C5F10O/c6-2(4(10,11)12,5(13,14)15)1(16)3(7,8)9","O=C(C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F","ABQIAHFCJGVSDJ-UHFFFAOYSA-N","InChI=1S/C5F10O/c6-2(4(10,11)12,5(13,14)15)1(16)3(7,8)9","O=C(C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F","C5F10O1",0,"265.97894662","266.986223072","288.9681677","284.012772178",{"$error":"#N/A"},324.992799536,3.482,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91868","91869","Isothiocyanic acid, 4-tolyl ester","p-tolyl isothiocyanate","622-59-3",{"$error":"#N/A"},"CC1=CC=C(C=C1)N=C=S;Cc1ccc(cc1)N=C=S",false,"kemimarket;reach_annex_iii","ABQKHKWXTUVKGF-UHFFFAOYSA-N","InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","S=C=Nc1ccc(cc1)C","ABQKHKWXTUVKGF-UHFFFAOYSA-N","InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","S=C=Nc1ccc(cc1)C","C8H7N1S1",0,"149.029919964","150.037196416","172.019141044","167.063745522","148.022643512",208.04377288,3.896,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50799",{"$error":"#N/A"},"3-heptyldihydrofuran-2(3H)-one",{"$error":"#N/A"},"2983-21-3",{"$error":"#N/A"},"CCCCCCCC1CCOC1=O",false,"reach_annex_iii","ABQLAMJAQZFPJI-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-13-11(10)12/h10H,2-9H2,1H3","CCCCCCCC1CCOC1=O","ABQLAMJAQZFPJI-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-13-11(10)12/h10H,2-9H2,1H3","CCCCCCCC1CCOC1=O","C11H20O2",0,"184.14632988","185.153606332","207.13555096","202.180155438","183.139053428",243.160182796,3.926,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49494",{"$error":"#N/A"},"Butyl 2,3,4,4-tetrachloro-3-butenoate",{"$error":"#N/A"},"2892-61-7",{"$error":"#N/A"},"CCCCOC(=O)C(Cl)C(Cl)=C(Cl)Cl",false,"reach_annex_iii","ABQQFYPRVNNXNU-UHFFFAOYSA-N","InChI=1S/C8H10Cl4O2/c1-2-3-4-14-8(13)6(10)5(9)7(11)12/h6H,2-4H2,1H3","CCCCOC(=O)C(C(=C(Cl)Cl)Cl)Cl","ABQQFYPRVNNXNU-UHFFFAOYSA-N","InChI=1S/C8H10Cl4O2/c1-2-3-4-14-8(13)6(10)5(9)7(11)12/h6H,2-4H2,1H3","CCCCOC(=O)C(C(=C(Cl)Cl)Cl)Cl","C8H10Cl4O2",0,"277.9434904","278.950766852","300.93271148","295.977315958","276.936213948",336.957343316,3.563,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103787","103788","Benzenesulfonic acid, 3,5-dichloro-4-methyl-2-nitro-","2,6-dichloro-3-nitrotoluene-4-sulphonic acid","68368-40-1",{"$error":"#N/A"},"CC1=C(Cl)C(=C(C=C1Cl)S(O)(=O)=O)[N+]([O-])=O;Cc1c(Cl)cc(c(c1Cl)[N+]([O-])=O)[S](O)(=O)=O",false,"kemimarket;reach_annex_iii","ABQUUVRUHRHFHR-UHFFFAOYSA-N","InChI=1S/C7H5Cl2NO5S/c1-3-4(8)2-5(16(13,14)15)7(6(3)9)10(11)12/h2H,1H3,(H,13,14,15)","[O-][N+](=O)c1c(Cl)c(C)c(cc1S(=O)(=O)O)Cl","ABQUUVRUHRHFHR-UHFFFAOYSA-N","InChI=1S/C7H5Cl2NO5S/c1-3-4(8)2-5(16(13,14)15)7(6(3)9)10(11)12/h2H,1H3,(H,13,14,15)","[O-][N+](=O)c1c(Cl)c(C)c(cc1S(=O)(=O)O)Cl","C7H5Cl2N1O5S1",0,"284.92654842","285.933824872","307.9157695","302.960373978","283.919271968",343.940401336,1.978,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100230",{"$error":"#N/A"},"2-Naphthalenecarboxamide, N-(4-chloro-2-methoxyphenyl)-3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]-","N-(4-chloro-2-methoxyphenyl)-3-hydroxy-4-[(2-methoxy-5-nitrophenyl)azo]naphthalene-2-carboxamide","67599-17-1",{"$error":"#N/A"},"COc1ccc(cc1N\\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc(Cl)cc4OC)[N+]([O-])=O",false,"reach_annex_iii","ABQXUYGVYDPIQH-UHFFFAOYSA-N","InChI=1S/C25H19ClN4O6/c1-35-21-10-8-16(30(33)34)13-20(21)28-29-23-17-6-4-3-5-14(17)11-18(24(23)31)25(32)27-19-9-7-15(26)12-22(19)36-2/h3-13,23H,1-2H3,(H,27,32)","COc1cc(Cl)ccc1NC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1cc(ccc1OC)[N+](=O)[O-]","ABQXUYGVYDPIQH-ZQHSETAFSA-N","InChI=1S/C25H19ClN4O6/c1-35-21-10-8-16(30(33)34)13-20(21)28-29-23-17-6-4-3-5-14(17)11-18(24(23)31)25(32)27-19-9-7-15(26)12-22(19)36-2/h3-13,23H,1-2H3,(H,27,32)/b29-28+","COc1cc(Cl)ccc1NC(=O)C1=Cc2ccccc2C(C1=O)/N=N/c1cc(ccc1OC)[N+](=O)[O-]","C25H19Cl1N4O6",0,"506.099312078","507.10658853","529.088533158","524.133137636","505.092035626",565.113164994,4.993,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60403","60404;60405","Miloxacin","miloxacin","37065-29-5",{"$error":"#N/A"},"CON1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12;CON1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12;COn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O",false,"itnantibiotic;cp_cat;norman","ABQYZRZVRIPTPI-UHFFFAOYSA-N","InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16)","COn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2","ABQYZRZVRIPTPI-UHFFFAOYSA-N","InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16)","COn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2","C12H9N1O6",0,"263.042987018","264.05026347","286.032208098","281.076812576","262.035710566",322.056839934,1.753,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["129384",{"$error":"#N/A"},"3,3,6,6-tetramethylmorpholine-2,5-dione","3,3,6,6-Tetramethylmorpholine-2,5-dione","86366-52-1",{"$error":"#N/A"},"CC1(C)NC(=O)C(C)(C)OC1=O",false,"kemimarket;reach_annex_iii","ABRBACLJPUACFC-UHFFFAOYSA-N","InChI=1S/C8H13NO3/c1-7(2)6(11)12-8(3,4)5(10)9-7/h1-4H3,(H,9,10)","O=C1OC(C)(C)C(=O)NC1(C)C","ABRBACLJPUACFC-UHFFFAOYSA-N","InChI=1S/C8H13NO3/c1-7(2)6(11)12-8(3,4)5(10)9-7/h1-4H3,(H,9,10)","O=C1OC(C)(C)C(=O)NC1(C)C","C8H13N1O3",0,"171.089543286","172.096819738","194.078764366","189.123368844","170.082266834",230.103396202,0.576,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73150","73151","1H-Isoindol-1-one, 3,3'-[(2,5-dichloro-1,4-phenylene)diimino]bis-","3,3'-[(2,5-dichloro-1,4-phenylene)diimino]bis[1H-isoindol-1-one]","51016-63-8",{"$error":"#N/A"},"ClC1=CC(NC2=NC(=O)C3=CC=CC=C23)=C(Cl)C=C1NC1=NC(=O)C2=CC=CC=C12;Clc1cc(NC2=NC(=O)c3ccccc23)c(Cl)cc1NC4=NC(=O)c5ccccc45",false,"kemimarket;reach_annex_iii","ABRHAPVKULGVAO-UHFFFAOYSA-N","InChI=1S/C22H12Cl2N4O2/c23-15-10-18(26-20-12-6-2-4-8-14(12)22(30)28-20)16(24)9-17(15)25-19-11-5-1-3-7-13(11)21(29)27-19/h1-10H,(H,25,27,29)(H,26,28,30)","Clc1cc(NC2=NC(=O)c3c2cccc3)c(cc1NC1=NC(=O)c2c1cccc2)Cl","ABRHAPVKULGVAO-UHFFFAOYSA-N","InChI=1S/C22H12Cl2N4O2/c23-15-10-18(26-20-12-6-2-4-8-14(12)22(30)28-20)16(24)9-17(15)25-19-11-5-1-3-7-13(11)21(29)27-19/h1-10H,(H,25,27,29)(H,26,28,30)","Clc1cc(NC2=NC(=O)c3c2cccc3)c(cc1NC1=NC(=O)c2c1cccc2)Cl","C22H12Cl2N4O2",0,"434.033731084","435.041007536","457.022952164","452.067556642","433.026454632",493.047584,5.752,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61164","61165","5-cyclohexadecen-1-one","5-CYCLOHEXADECENONE;5-Cyclohexadecen-1-one.;5-Cyclohexadecen-1-one","37609-25-9",{"$error":"#N/A"},"O=C1CCCCCCCCCC\\C=C/CCC1;O=C1CCCCCCCCCCC=CCCC1",false,"norman;cosing;reach_annex_iii;cp_cat;eucosmetics;kemimarket","ABRIMXGLNHCLIP-UHFFFAOYSA-N","InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2","O=C1CCCCCCCCCCC=CCCC1","ABRIMXGLNHCLIP-UHFFFAOYSA-N","InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2","O=C1CCCCCCCCCCC=CCCC1\t|c:5|","C16H28O1",0,"236.214015516","237.221291968","259.203236596","254.247841074","235.206739064",295.227868432,6.094,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["68502","68503","Benzenethiol, 2-ethyl-","o-ethylbenzenethiol","4500-58-7",{"$error":"#N/A"},"CCC1=CC=CC=C1S;CCc1ccccc1[S-]",false,"kemimarket;reach_annex_iii;cp_cat","ABROBCBIIWHVNS-UHFFFAOYSA-N","InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3","CCc1ccccc1S","ABROBCBIIWHVNS-UHFFFAOYSA-N","InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3","CCc1ccccc1S","C8H10S1",0,"138.05032105","139.057597502","161.03954213","156.084146608","137.043044598",197.064173966,3.09,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["67477",{"$error":"#N/A"},"(1a,4a,6a)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one",{"$error":"#N/A"},"43124-60-3",{"$error":"#N/A"},"C[C@@H]1C[C@@H]2[C@H](CC1=O)C2(C)C",false,"reach_annex_iii","ABSCYWMYRVUUIC-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3","CC1CC2C(CC1=O)C2(C)C","ABSCYWMYRVUUIC-PRJMDXOYSA-N","InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1","C[C@@H]1C[C@@H]2[C@H](CC1=O)C2(C)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.434,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67476",{"$error":"#N/A"},"(1a,4ß,6a)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one",{"$error":"#N/A"},"43124-59-0",{"$error":"#N/A"},"C[C@H]1C[C@@H]2[C@H](CC1=O)C2(C)C",false,"reach_annex_iii","ABSCYWMYRVUUIC-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3","CC1CC2C(CC1=O)C2(C)C","ABSCYWMYRVUUIC-RNJXMRFFSA-N","InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m0/s1","C[C@H]1C[C@@H]2[C@H](CC1=O)C2(C)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.434,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14295","41557","4,7,7-trimethylbicyclo[4.1.0]heptan-3-one","[1S-(1a,4ß,6a)]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one","13124-69-1","24278-58-8","CC1CC2C(CC1=O)C2(C)C",false,"reach_annex_iii","ABSCYWMYRVUUIC-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3","CC1CC2C(CC1=O)C2(C)C","ABSCYWMYRVUUIC-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3","CC1CC2C(CC1=O)C2(C)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.434,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37989",{"$error":"#N/A"},"Dibuprol","dibuprol","2216-77-5",{"$error":"#N/A"},"CCCCOCC(O)COCCCC",false,"kemimarket;reach_annex_iii;cp_cat","ABSDZQDZDHJMPX-UHFFFAOYSA-N","InChI=1S/C11H24O3/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3","CCCCOCC(COCCCC)O","ABSDZQDZDHJMPX-UHFFFAOYSA-N","InChI=1S/C11H24O3/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3","CCCCOCC(COCCCC)O","C11H24O3",0,"204.172544628","205.17982108","227.161765708","222.206370186","203.165268176",263.186397544,1.858,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["15197",{"$error":"#N/A"},"1,1,1-trichlorobutane","1,1,1-Trichlorobutane","13279-85-1",{"$error":"#N/A"},"CCCC(Cl)(Cl)Cl",false,"kemimarket;reach_annex_iii","ABSHBZODGOHLFR-UHFFFAOYSA-N","InChI=1S/C4H7Cl3/c1-2-3-4(5,6)7/h2-3H2,1H3","CCCC(Cl)(Cl)Cl","ABSHBZODGOHLFR-UHFFFAOYSA-N","InChI=1S/C4H7Cl3/c1-2-3-4(5,6)7/h2-3H2,1H3","CCCC(Cl)(Cl)Cl","C4H7Cl3",0,"159.961333354","160.968609806","182.950554434","177.995158912","158.954056902",218.97518627,3.396,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44163",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"2551-73-7",{"$error":"#N/A"},"NC([NH3+])=NCc1ccccc1.O[S]([O-])(=O)=O",false,"reach_annex_iii","ABSNGNUGFQIDDO-UHFFFAOYSA-N","InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)","NC(=NCc1ccccc1)N","ABSNGNUGFQIDDO-UHFFFAOYSA-N","InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)","NC(=NCc1ccccc1)N","C8H11N3",0,"149.095297382","150.102573834","172.084518462","167.12912294","148.08802093",208.109150298,0.52,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81973","81974","2-aminopurine-6,8-diol","8-Hydroxyguanine","5614-64-2",{"$error":"#N/A"},"NC1=NC(=O)C2=C(N1)NC(=O)N2;NC1=NC(=O)C2=C(NC(=O)N2)N1",false,"reach_annex_iii;cp_cat;kemimarket","ABTGVLUTDJKLRX-UHFFFAOYSA-N","InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h2H,(H,9,12)(H3,6,8,10,11)","NC1=NC(=O)C2=NC(=O)NC2N1","ABTGVLUTDJKLRX-UHFFFAOYSA-N","InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h2H,(H,9,12)(H3,6,8,10,11)","NC1=NC(=O)C2=NC(=O)NC2N1","C5H5N5O2",0,"167.04432445","168.051600902","190.03354553","185.078150008","166.037047998",226.058177366,-1.493,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36997",{"$error":"#N/A"},"5-nitropyrimidine-4,6-diol","6-Hydroxy-5-nitro-4(1H)-pyrimidinone","2164-83-2",{"$error":"#N/A"},"OC1=NC=NC(O)=C1[N+]([O-])=O",false,"kemimarket","ABTLZAVJDRUDNG-UHFFFAOYSA-N","InChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9)","[O-][N+](=O)c1c(O)ncnc1O","ABTLZAVJDRUDNG-UHFFFAOYSA-N","InChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9)","[O-][N+](=O)c1c(O)ncnc1O","C4H3N3O4",0,"157.012355606","158.019632058","180.001576686","175.046181164","156.005079154",216.026208522,1.981,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61197",{"$error":"#N/A"},"CI 75135",{"$error":"#N/A"},"3763-55-1",{"$error":"#N/A"},"CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C",false,"cosing;cp_cat","ABTRFGSPYXCGMR-UHFFFAOYSA-N","InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3","OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C","ABTRFGSPYXCGMR-AXXBKCDFSA-N","InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1","O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\\C)\\C)\\C)/C)/C)C","C40H56O1",0,"552.433116412","553.440392864","575.422337492","570.46694197","551.42583996",611.446969328,12.575,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75767","75768","p-nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate monohydrochloride","p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride","52602-94-5",{"$error":"#N/A"},"[Cl-].CC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)OCc3ccc(cc3)[N+]([O-])=O.[H+];Cl.CC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)OCC1=CC=C(C=C1)[N+]([O-])=O",false,"reach_annex_iii;kemimarket","ABTUPEBOWRKQLD-UHFFFAOYSA-N","InChI=1S/C15H15N3O5S/c1-8-7-24-14-11(16)13(19)17(14)12(8)15(20)23-6-9-2-4-10(5-3-9)18(21)22/h2-5,11,14H,6-7,16H2,1H3","NC1C(=O)N2C1SCC(=C2C(=O)OCc1ccc(cc1)[N+](=O)[O-])C","ABTUPEBOWRKQLD-BXUZGUMPSA-N","InChI=1S/C15H15N3O5S/c1-8-7-24-14-11(16)13(19)17(14)12(8)15(20)23-6-9-2-4-10(5-3-9)18(21)22/h2-5,11,14H,6-7,16H2,1H3/t11-,14-/m1/s1","N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCc1ccc(cc1)[N+](=O)[O-])C","C15H15N3O5S1",0,"349.07324134","350.080517792","372.06246242","367.107066898","348.065964888",408.087094256,1.15,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49827",{"$error":"#N/A"},"p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate","p-nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","29124-83-2",{"$error":"#N/A"},"CC1=C(N2[C@@H](SC1)[C@@H](N)C2=O)C(=O)OCC1=CC=C(C=C1)[N+]([O-])=O",false,"kemimarket","ABTUPEBOWRKQLD-UHFFFAOYSA-N","InChI=1S/C15H15N3O5S/c1-8-7-24-14-11(16)13(19)17(14)12(8)15(20)23-6-9-2-4-10(5-3-9)18(21)22/h2-5,11,14H,6-7,16H2,1H3","NC1C(=O)N2C1SCC(=C2C(=O)OCc1ccc(cc1)[N+](=O)[O-])C","ABTUPEBOWRKQLD-FZMZJTMJSA-N","InChI=1S/C15H15N3O5S/c1-8-7-24-14-11(16)13(19)17(14)12(8)15(20)23-6-9-2-4-10(5-3-9)18(21)22/h2-5,11,14H,6-7,16H2,1H3/t11-,14-/m0/s1","N[C@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCc1ccc(cc1)[N+](=O)[O-])C","C15H15N3O5S1",0,"349.07324134","350.080517792","372.06246242","367.107066898","348.065964888",408.087094256,1.15,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98555",{"$error":"#N/A"},"Octadecyl heptanoate","STEARYL HEPTANOATE;octadecyl heptanoate","66009-41-4",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat","ABTZKZVAJTXGNN-UHFFFAOYSA-N","InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27-25(26)23-21-8-6-4-2/h3-24H2,1-2H3","CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC","ABTZKZVAJTXGNN-UHFFFAOYSA-N","InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27-25(26)23-21-8-6-4-2/h3-24H2,1-2H3","CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC","C25H50O2",0,"382.38108084","383.388357292","405.37030192","400.414906398","381.373804388",441.394933756,12.086,"FALSE","simple kind to skin + illuminating cream = 1; simple vital vitamin day cream = 1","ingredient list = 2","personal care: face cream/moisturizer; NOC = 2","moisturizers, lotions, and creams for primarily treating the face (excluding eye-specific products) = 2","emollient = 2","skin conditioning agent = 2; emollient = 1; skinconditioning = 1","cosmetics = 1; detected = 1; hair = 1; personal_care = 1; personal_care_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["89066",{"$error":"#N/A"},"6ß,9-difluoro-11ß,17,21-trihydroxypregna-1,4-diene-3,20-dione",{"$error":"#N/A"},"60864-55-3",{"$error":"#N/A"},"C[C@]12C[C@H](O)C3(F)[C@@H](C[C@@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO",false,"reach_annex_iii","ABUISBDTYAZRHY-UHFFFAOYSA-N","InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3","OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F","ABUISBDTYAZRHY-ITNFBUOGSA-N","InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,18-,19-,20-,21?/m0/s1","OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)C1([C@H]2C[C@H](C2=CC(=O)C=C[C@]12C)F)F","C21H26F2O5",0,"396.174830332","397.182106784","419.164051412","414.20865589","395.16755388",455.188683248,0.77,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["120782",{"$error":"#N/A"},"6a,9-difluoro-11ß,17,21-trihydroxypregna-1,4-diene-3,20-dione",{"$error":"#N/A"},"806-29-1",{"$error":"#N/A"},"C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO",false,"reach_annex_iii","ABUISBDTYAZRHY-UHFFFAOYSA-N","InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3","OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F","ABUISBDTYAZRHY-RBKZJGKHSA-N","InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18-,19-,20-,21-/m0/s1","OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F","C21H26F2O5",0,"396.174830332","397.182106784","419.164051412","414.20865589","395.16755388",455.188683248,0.77,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88884",{"$error":"#N/A"},"Methyl butyl disulfide",{"$error":"#N/A"},"60779-24-0",{"$error":"#N/A"},"CCCCSSC",false,"efsa","ABUPWXCYFWRZKL-UHFFFAOYSA-N","InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3","CCCCSSC","ABUPWXCYFWRZKL-UHFFFAOYSA-N","InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3","CCCCSSC","C5H12S2",0,"136.038041844","137.045318296","159.027262924","154.071867402","135.030765392",195.05189476,2.851,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 2","flavorant = 2","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["108764",{"$error":"#N/A"},"democonazole",{"$error":"#N/A"},"70161-09-0",{"$error":"#N/A"},"Clc1ccc(OCCOC(=C/n2ccnc2)/c3ccc(Cl)cc3Cl)cc1",false,"cp_cat","ABVFVJRTKMVJMV-UHFFFAOYSA-N","InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2","Clc1ccc(cc1)OCCOC(=Cn1cncc1)c1ccc(cc1Cl)Cl","ABVFVJRTKMVJMV-XDHOZWIPSA-N","InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2/b19-12+","Clc1ccc(cc1)OCCO/C(=C/n1cncc1)/c1ccc(cc1Cl)Cl","C19H15Cl3N2O2",0,"408.01991087","409.027187322","431.00913195","426.053736428","407.012634418",467.033763786,6.249,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39524","49084;77316;113077","Dodecylmethylammonium chloride","Tridecylamine;2,4,5-T, tridecanamine salt;N-methyldodecylamine;N-Methyldodecylamine","2292-50-4","2869-34-3;53404-85-6;7311-30-0","[Cl-].CCCCCCCCCCCCC[NH3+];CCCCCCCCCCCCCN;CCCCCCCCCCCCC[NH3+].[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl",false,"reach_annex_iii;kemimarket;cp_cat","ABVVEAHYODGCLZ-UHFFFAOYSA-N","InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3","CCCCCCCCCCCCCN","ABVVEAHYODGCLZ-UHFFFAOYSA-N","InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3","CCCCCCCCCCCCCN","C13H29N1",0,"199.229999938","200.23727639","222.219221018","217.263825496","198.222723486",258.243852854,5.905,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66679",{"$error":"#N/A"},"1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-[(4-chlorophenyl)azo]-6-hydroxy-2-(3-methoxypropyl)-","5-[(4-chlorophenyl)azo]-6-hydroxy-2-(3-methoxypropyl)-1H-benz[de]isoquinoline-1,3(2H)-dione","42358-39-4",{"$error":"#N/A"},"COCCCN1C(=O)C2=CC(N=NC3=CC=C(Cl)C=C3)=C(O)C3=CC=CC(C1=O)=C23",false,"kemimarket","ABVXLHURFQNCLR-UHFFFAOYSA-N","InChI=1S/C22H18ClN3O4/c1-30-11-3-10-26-21(28)16-5-2-4-15-19(16)17(22(26)29)12-18(20(15)27)25-24-14-8-6-13(23)7-9-14/h2,4-9,12,27H,3,10-11H2,1H3","COCCCn1c(=O)c2cc(N=Nc3ccc(cc3)Cl)c(c3c2c(c1=O)ccc3)O","ABVXLHURFQNCLR-UHFFFAOYSA-N","InChI=1S/C22H18ClN3O4/c1-30-11-3-10-26-21(28)16-5-2-4-15-19(16)17(22(26)29)12-18(20(15)27)25-24-14-8-6-13(23)7-9-14/h2,4-9,12,27H,3,10-11H2,1H3","COCCCn1c(=O)c2cc(N=Nc3ccc(cc3)Cl)c(c3c2c(c1=O)ccc3)O","C22H18Cl1N3O4",0,"423.098583796","424.105860248","446.087804876","441.132409354","422.091307344",482.112436712,4.902,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89948",{"$error":"#N/A"},"9,17-dibromo-11ß,21-dihydroxy-16a-methylpregna-1,4-diene-3,20-dione",{"$error":"#N/A"},"61339-42-2",{"$error":"#N/A"},"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(Br)[C@@H](O)C[C@]2(C)[C@@]1(Br)C(=O)CO",false,"reach_annex_iii","ABWOTFZUTTYNAA-UHFFFAOYSA-N","InChI=1S/C22H28Br2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)22(15,24)17(27)10-20(16,3)21(12,23)18(28)11-25/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3","OCC(=O)C1(Br)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)Br","ABWOTFZUTTYNAA-VBCPKWTRSA-N","InChI=1S/C22H28Br2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)22(15,24)17(27)10-20(16,3)21(12,23)18(28)11-25/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22?/m1/s1","OCC(=O)[C@@]1(Br)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)C1([C@H]2CCC2=CC(=O)C=C[C@]12C)Br","C22H28Br2O4",0,"514.035435176","515.042711628","537.024656256","532.069260734","513.028158724",573.049288092,2.654,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123248",{"$error":"#N/A"},"2-[chloro(4-methoxyphenyl)methylene]butyraldehyde",{"$error":"#N/A"},"83763-10-4",{"$error":"#N/A"},"CC/C(C=O)=C(Cl)/c1ccc(OC)cc1",false,"reach_annex_iii","ABWVUAVDXVJZPA-UHFFFAOYSA-N","InChI=1S/C12H13ClO2/c1-3-9(8-14)12(13)10-4-6-11(15-2)7-5-10/h4-8H,3H2,1-2H3","CCC(=C(c1ccc(cc1)OC)Cl)C=O","ABWVUAVDXVJZPA-FMIVXFBMSA-N","InChI=1S/C12H13ClO2/c1-3-9(8-14)12(13)10-4-6-11(15-2)7-5-10/h4-8H,3H2,1-2H3/b12-9+","CC/C(=C(/c1ccc(cc1)OC)\\Cl)/C=O","C12H13Cl1O2",0,"224.060407366","225.067683818","247.049628446","242.094232924","223.053130914",283.074260282,3.127,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57470","57471","Ethanone, 1-[3-(trifluoromethyl)phenyl]-","3-(trifluoromethyl)acetophenone;3'-(trifluoromethyl)acetophenone","349-76-8",{"$error":"#N/A"},"CC(=O)C1=CC=CC(=C1)C(F)(F)F;CC(=O)c1cccc(c1)C(F)(F)F",false,"stoffident;norman;cp_cat","ABXGMGUHGLQMAW-UHFFFAOYSA-N","InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3","CC(=O)c1cccc(c1)C(F)(F)F","ABXGMGUHGLQMAW-UHFFFAOYSA-N","InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3","CC(=O)c1cccc(c1)C(F)(F)F","C9H7F3O1",0,"188.044899444","189.052175896","211.034120524","206.078725002","187.037622992",247.05875236,2.824,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 4; agricultural = 1; agrochemical = 1; fertilizer = 1; pesticide = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1"]
["81426",{"$error":"#N/A"},"exaprolol",{"$error":"#N/A"},"55837-19-9",{"$error":"#N/A"},"[H+].[Cl-].CC(C)NCC(O)COc1ccccc1C2CCCCC2",false,"cp_cat","ABXHHEZNIJUQFM-UHFFFAOYSA-N","InChI=1S/C18H29NO2/c1-14(2)19-12-16(20)13-21-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3","OC(COc1ccccc1C1CCCCC1)CNC(C)C","ABXHHEZNIJUQFM-UHFFFAOYSA-N","InChI=1S/C18H29NO2/c1-14(2)19-12-16(20)13-21-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3","OC(COc1ccccc1C1CCCCC1)CNC(C)C","C18H29N1O2",0,"291.219829178","292.22710563","314.209050258","309.253654736","290.212552726",350.233682094,4.323,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124776",{"$error":"#N/A"},"2-(1,3-diphenylbutyl)-p-xylene",{"$error":"#N/A"},"84255-44-7",{"$error":"#N/A"},"CC(CC(c1ccccc1)c2cc(C)ccc2C)c3ccccc3",false,"reach_annex_iii","ABXLPLLAOXKDDO-UHFFFAOYSA-N","InChI=1S/C24H26/c1-18-14-15-19(2)23(16-18)24(22-12-8-5-9-13-22)17-20(3)21-10-6-4-7-11-21/h4-16,20,24H,17H2,1-3H3","Cc1ccc(c(c1)C(c1ccccc1)CC(c1ccccc1)C)C","ABXLPLLAOXKDDO-UHFFFAOYSA-N","InChI=1S/C24H26/c1-18-14-15-19(2)23(16-18)24(22-12-8-5-9-13-22)17-20(3)21-10-6-4-7-11-21/h4-16,20,24H,17H2,1-3H3","Cc1ccc(c(c1)C(c1ccccc1)CC(c1ccccc1)C)C","C24H26",0,"314.203450832","315.210727284","337.192671912","332.23727639","313.19617438",373.217303748,7.805,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36420",{"$error":"#N/A"},"Bis(2-ethylhexyl) glutarate",{"$error":"#N/A"},"21302-20-5",{"$error":"#N/A"},"CCCCC(CC)COC(=O)CCCC(=O)OCC(CC)CCCC",false,"reach_annex_iii","ABXLQQAKBRIHIT-UHFFFAOYSA-N","InChI=1S/C21H40O4/c1-5-9-12-18(7-3)16-24-20(22)14-11-15-21(23)25-17-19(8-4)13-10-6-2/h18-19H,5-17H2,1-4H3","CCCCC(COC(=O)CCCC(=O)OCC(CCCC)CC)CC","ABXLQQAKBRIHIT-UHFFFAOYSA-N","InChI=1S/C21H40O4/c1-5-9-12-18(7-3)16-24-20(22)14-11-15-21(23)25-17-19(8-4)13-10-6-2/h18-19H,5-17H2,1-4H3","CCCCC(COC(=O)CCCC(=O)OCC(CCCC)CC)CC","C21H40O4",0,"356.29265976","357.299936212","379.28188084","374.326485318","355.285383308",415.306512676,6.998,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133013","138815;138816","Hexanedioic acid, octadecyl ester","Calcium octadecyl adipate","90604-96-9","94109-12-3","CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(O)=O;[Ca++].CCCCCCCCCCCCCCCCCCOC(=O)CCCCC([O-])=O;[Ca++].CCCCCCCCCCCCCCCCCCOC(=O)CCCCC([O-])=O.CCCCCCCCCCCCCCCCCCOC(=O)CCCCC([O-])=O",false,"kemimarket;reach_annex_iii","ABXNBKQSDWIZQP-UHFFFAOYSA-N","InChI=1S/C24H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24(27)21-18-17-20-23(25)26/h2-22H2,1H3,(H,25,26)","CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)O","ABXNBKQSDWIZQP-UHFFFAOYSA-N","InChI=1S/C24H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24(27)21-18-17-20-23(25)26/h2-22H2,1H3,(H,25,26)","CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)O","C24H46O4",0,"398.339609952","399.346886404","421.328831032","416.37343551","397.3323335",457.353462868,9.643,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127521",{"$error":"#N/A"},"4-hydroxybutyl 3-amino-2-butenoate",{"$error":"#N/A"},"85237-81-6",{"$error":"#N/A"},"C/C(N)=C/C(=O)OCCCCO",false,"reach_annex_iii","ABXWDRDHKATLGI-UHFFFAOYSA-N","InChI=1S/C8H15NO3/c1-7(9)6-8(11)12-5-3-2-4-10/h9-10H,2-6H2,1H3","OCCCCOC(=O)CC(=N)C","ABXWDRDHKATLGI-UHFFFAOYSA-N","InChI=1S/C8H15NO3/c1-7(9)6-8(11)12-5-3-2-4-10/h9-10H,2-6H2,1H3","OCCCCOC(=O)CC(=N)C","C8H15N1O3",0,"173.10519335","174.112469802","196.09441443","191.139018908","172.097916898",232.119046266,0.12,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6343","93659","Isooctyl epoxyoctadecanoate","Isooctyl 3-octyloxiran-2-octanoate","11087-88-0","63181-89-5","CCCCCCCCC1OC1CCCCCCCC(=O)OCCCCCC(C)C",false,"reach_annex_iii","ABXXXZLVKKIAGK-UHFFFAOYSA-N","InChI=1S/C26H50O3/c1-4-5-6-7-9-14-19-24-25(29-24)20-15-10-8-11-16-21-26(27)28-22-17-12-13-18-23(2)3/h23-25H,4-22H2,1-3H3","CCCCCCCCC1OC1CCCCCCCC(=O)OCCCCCC(C)C","ABXXXZLVKKIAGK-UHFFFAOYSA-N","InChI=1S/C26H50O3/c1-4-5-6-7-9-14-19-24-25(29-24)20-15-10-8-11-16-21-26(27)28-22-17-12-13-18-23(2)3/h23-25H,4-22H2,1-3H3","CCCCCCCCC1OC1CCCCCCCC(=O)OCCCCCC(C)C","C26H50O3",0,"410.37599546","411.383271912","433.36521654","428.409821018","409.368719008",469.389848376,10.286,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53669",{"$error":"#N/A"},"1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride",{"$error":"#N/A"},"3184-36-9",{"$error":"#N/A"},"[Cl-].Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1O",false,"reach_annex_iii","ABXZOXDTHTTZJW-UHFFFAOYSA-N","InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2","Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O","ABXZOXDTHTTZJW-UHFFFAOYSA-N","InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2","Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O","C16H17N1O4",0,"287.115758034","288.123034486","310.104979114","305.149583592","286.108481582",346.12961095000003,2.317,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34223",{"$error":"#N/A"},"3,3'-(Hexane-1,6-diyldiazanediyl)dipropanenitrile",{"$error":"#N/A"},"2004-62-8",{"$error":"#N/A"},"N#CCCNCCCCCCNCCC#N",false,"kemimarket","ABYBSKYSXDSVJG-UHFFFAOYSA-N","InChI=1S/C12H22N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-6,9-12H2","N#CCCNCCCCCCNCCC#N","ABYBSKYSXDSVJG-UHFFFAOYSA-N","InChI=1S/C12H22N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-6,9-12H2","N#CCCNCCCCCCNCCC#N","C12H22N4",0,"222.184446744","223.191723196","245.173667824","240.218272302","221.177170292",281.19829966,0.172,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15175",{"$error":"#N/A"},"pirsidomine",{"$error":"#N/A"},"132722-74-8",{"$error":"#N/A"},"COc1ccc(cc1)C(=O)[N-]c2cn(n[o+]2)N3[C@H](C)CCC[C@@H]3C",false,"cp_cat","ABYGQIKAZIMCGD-UHFFFAOYSA-N","InChI=1S/C17H26N4O3/c1-12-5-4-6-13(2)21(12)20-11-16(24-19-20)18-17(22)14-7-9-15(23-3)10-8-14/h7-10,12-13,16,19H,4-6,11H2,1-3H3,(H,18,22)/q+1","COc1ccc(cc1)C(=O)Nc1[o+]nn(c1)N1C(C)CCCC1C","ABYGQIKAZIMCGD-OCZCAGDBSA-N","InChI=1S/C17H26N4O3/c1-12-5-4-6-13(2)21(12)20-11-16(24-19-20)18-17(22)14-7-9-15(23-3)10-8-14/h7-10,12-13,16,19H,4-6,11H2,1-3H3,(H,18,22)/q+1/t12-,13+,16?","COc1ccc(cc1)C(=O)Nc1[o+]nn(c1)N1[C@H](C)CCC[C@@H]1C","C17H23N4O3",1,"331.177015636","332.184292088","354.166236716","349.210841194","330.169739184",390.190868552,2.966,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53588",{"$error":"#N/A"},"HEPTANE, 4-PROPYL-",{"$error":"#N/A"},"3178-29-8",{"$error":"#N/A"},"CCCC(CCC)CCC",false,"cp_cat","ABYGSZMCWVXFCQ-UHFFFAOYSA-N","InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3","CCCC(CCC)CCC","ABYGSZMCWVXFCQ-UHFFFAOYSA-N","InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3","CCCC(CCC)CCC","C10H22",0,"142.172150704","143.179427156","165.161371784","160.205976262","141.164874252",201.18600362,5.969,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"child_use = 1; consumer_use_ACToRUseDB = 1; detected = 1; manufacturing = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["111105",{"$error":"#N/A"},"Methyl 2-cyano-2-ethyl-3-methylvalerate",{"$error":"#N/A"},"71735-23-4",{"$error":"#N/A"},"CCC(C)C(CC)(C#N)C(=O)OC",false,"reach_annex_iii","ACADKHGAMCGGHY-UHFFFAOYSA-N","InChI=1S/C10H17NO2/c1-5-8(3)10(6-2,7-11)9(12)13-4/h8H,5-6H2,1-4H3","CCC(C(C(=O)OC)(C#N)CC)C","ACADKHGAMCGGHY-UHFFFAOYSA-N","InChI=1S/C10H17NO2/c1-5-8(3)10(6-2,7-11)9(12)13-4/h8H,5-6H2,1-4H3","CCC(C(C(=O)OC)(C#N)CC)C","C10H17N1O2",0,"183.125928794","184.133205246","206.115149874","201.159754352","182.118652342",242.13978171,2.692,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15245",{"$error":"#N/A"},"N-(1-methylundecyl)acrylamide",{"$error":"#N/A"},"13288-50-1",{"$error":"#N/A"},"CCCCCCCCCCC(C)NC(=O)C=C",false,"reach_annex_iii","ACALHKQKISMQQT-UHFFFAOYSA-N","InChI=1S/C15H29NO/c1-4-6-7-8-9-10-11-12-13-14(3)16-15(17)5-2/h5,14H,2,4,6-13H2,1,3H3,(H,16,17)","CCCCCCCCCCC(NC(=O)C=C)C","ACALHKQKISMQQT-UHFFFAOYSA-N","InChI=1S/C15H29NO/c1-4-6-7-8-9-10-11-12-13-14(3)16-15(17)5-2/h5,14H,2,4,6-13H2,1,3H3,(H,16,17)","CCCCCCCCCCC(NC(=O)C=C)C","C15H29N1O1",0,"239.224914558","240.23219101","262.214135638","257.258740116","238.217638106",298.238767474,5.795,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30848",{"$error":"#N/A"},"(Bromomethyl)trimethylsilane","Silane, (bromomethyl)trimethyl-","18243-41-9",{"$error":"#N/A"},"C[Si](C)(C)CBr",false,"kemimarket;reach_annex_iii","ACAUYCZBWABOLI-UHFFFAOYSA-N","InChI=1S/C4H11BrSi/c1-6(2,3)4-5/h4H2,1-3H3","BrC[Si](C)(C)C","ACAUYCZBWABOLI-UHFFFAOYSA-N","InChI=1S/C4H11BrSi/c1-6(2,3)4-5/h4H2,1-3H3","BrC[Si](C)(C)C","C4H11Br1Si1",0,"165.981339742","166.988616194","188.970560822","184.0151653","164.97406329",224.995192658,2.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83924",{"$error":"#N/A"},"Sodium 6-hexanamidopenicillanate",{"$error":"#N/A"},"575-47-3",{"$error":"#N/A"},"[Na+].CCCCCC(=O)NC1C2SC(C)(C)C(N2C1=O)C([O-])=O",false,"reach_annex_iii","ACAZKHULUUVWCY-UHFFFAOYSA-N","InChI=1S/C14H22N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)","CCCCCC(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C","ACAZKHULUUVWCY-UHFFFAOYSA-N","InChI=1S/C14H22N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)","CCCCCC(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C","C14H22N2O4S1",0,"314.130027934","315.137304386","337.119249014","332.163853492","313.122751482",373.14388085,1.923,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42487","42488","2-Fluoro-5-(methanesulfonyl)benzoic acid","2-Fluoro-5-methanesulfonyl-benzoic acid","247569-56-8",{"$error":"#N/A"},"CS(=O)(=O)C1=CC(C(O)=O)=C(F)C=C1;CS(=O)(=O)c1ccc(F)c(c1)C(O)=O",false,"stoffident;norman","ACBAHAXPEQHVHO-UHFFFAOYSA-N","InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)","OC(=O)c1cc(ccc1F)S(=O)(=O)C","ACBAHAXPEQHVHO-UHFFFAOYSA-N","InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)","OC(=O)c1cc(ccc1F)S(=O)(=O)C","C8H7F1O4S1",0,"218.004907634","219.012184086","240.994128714","236.038733192","216.997631182",277.01876055,1.319,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83266","83267","Methyl 3-chloro-4-hydroxyphenylacetate",{"$error":"#N/A"},"57017-95-5",{"$error":"#N/A"},"COC(=O)CC1=CC(Cl)=C(O)C=C1;COC(=O)Cc1ccc(O)c(Cl)c1",false,"kemimarket;reach_annex_iii","ACBFEXJHCINJDS-UHFFFAOYSA-N","InChI=1S/C9H9ClO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5H2,1H3","COC(=O)Cc1ccc(c(c1)Cl)O","ACBFEXJHCINJDS-UHFFFAOYSA-N","InChI=1S/C9H9ClO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5H2,1H3","COC(=O)Cc1ccc(c(c1)Cl)O","C9H9Cl1O3",0,"200.024021858","201.03129831","223.013242938","218.057847416","199.016745406",259.037874774,1.986,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6712","97478","1,2-Benzenedicarboxylic acid, nonyl undecyl ester, branched and linear","[Name confidential or not available];1,2-Benzenedicarboxylic acid, 1-nonyl 2-undecyl ester, branched and linear;Nonyl undecyl phthalate","111381-91-0","65185-89-9","CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC",false,"reach_annex_iii;cp_cat","ACBFJMAXNZVRRX-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-3-5-7-9-11-12-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-13-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3","CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC","ACBFJMAXNZVRRX-UHFFFAOYSA-N","InChI=1S/C28H46O4/c1-3-5-7-9-11-12-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-13-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3","CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC","C28H46O4",0,"446.339609952","447.346886404","469.328831032","464.37343551","445.3323335",505.353462868,11.422,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74906",{"$error":"#N/A"},"Valdipromide","valdipromide","52061-73-1",{"$error":"#N/A"},"CCCC(CCC)(CCC)C(N)=O",false,"kemimarket;reach_annex_iii;cp_cat","ACBLZFZDCOGNHD-UHFFFAOYSA-N","InChI=1S/C11H23NO/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H2,12,13)","CCCC(C(=O)N)(CCC)CCC","ACBLZFZDCOGNHD-UHFFFAOYSA-N","InChI=1S/C11H23NO/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H2,12,13)","CCCC(C(=O)N)(CCC)CCC","C11H23N1O1",0,"185.177964366","186.185240818","208.167185446","203.211789924","184.170687914",244.191817282,3.353,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["92333",{"$error":"#N/A"},"2-methylheptan-2-ol","2-Methylheptan-2-ol","625-25-2",{"$error":"#N/A"},"CCCCCC(C)(C)O",false,"kemimarket;reach_annex_iii","ACBMYYVZWKYLIP-UHFFFAOYSA-N","InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3","CCCCCC(O)(C)C","ACBMYYVZWKYLIP-UHFFFAOYSA-N","InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3","CCCCCC(O)(C)C","C8H18O1",0,"130.135765196","131.143041648","153.124986276","148.169590754","129.128488744",189.149618112,2.866,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72644","72645","Bis(4-nitrophenyl)carbonate","Bis(p-nitrophenyl) carbonate;bis(p-nitrophenyl) carbonate","5070-13-3",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=C(OC(=O)OC2=CC=C(C=C2)[N+]([O-])=O)C=C1;[O-][N+](=O)c1ccc(OC(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1",false,"kemimarket;reach_annex_iii;cp_cat","ACBQROXDOHKANW-UHFFFAOYSA-N","InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H","O=C(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]","ACBQROXDOHKANW-UHFFFAOYSA-N","InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H","O=C(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]","C13H8N2O7",0,"304.033150616","305.040427068","327.022371696","322.066976174","303.025874164",363.047003532,3.328,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"chemical = 1; drug = 1; industrial_manufacturing_ACToRUseDB = 1; manufacturing = 1","ACToR UseDB = 1; SPIN NACE = 1; SPIN UC62 = 1"]
["87669",{"$error":"#N/A"},"calcium L-glutamate (1:2)",{"$error":"#N/A"},"5996-22-5",{"$error":"#N/A"},"CCOC(=O)C1=CN=C2N(NC(=C2C)c3ccccc3)C1=O",false,"cp_cat","ACBZKSZSFLRNKN-UHFFFAOYSA-N","InChI=1S/C16H15N3O3/c1-3-22-16(21)12-9-17-14-10(2)13(18-19(14)15(12)20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3","CCOC(=O)c1cnc2n(c1=O)N=C(C2C)c1ccccc1","ACBZKSZSFLRNKN-UHFFFAOYSA-N","InChI=1S/C16H15N3O3/c1-3-22-16(21)12-9-17-14-10(2)13(18-19(14)15(12)20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3","CCOC(=O)c1cnc2n(c1=O)N=C(C2C)c1ccccc1","C16H15N3O3",0,"297.11134137","298.118617822","320.10056245","315.145166928","296.104064918",356.125194286,2.227,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139889",{"$error":"#N/A"},"4-methyl-2-(phenoxymethyl)-1,3-dioxane",{"$error":"#N/A"},"94202-13-8",{"$error":"#N/A"},"CC1CCOC(COc2ccccc2)O1",false,"reach_annex_iii","ACCCAQVFLWDUTB-UHFFFAOYSA-N","InChI=1S/C12H16O3/c1-10-7-8-13-12(15-10)9-14-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3","CC1CCOC(O1)COc1ccccc1","ACCCAQVFLWDUTB-UHFFFAOYSA-N","InChI=1S/C12H16O3/c1-10-7-8-13-12(15-10)9-14-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3","CC1CCOC(O1)COc1ccccc1","C12H16O3",0,"208.109944372","209.117220824","231.099165452","226.14376993","207.10266792",267.123797288,2.339,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56668","56669","4,5-Dichlorocatechol","4,5-dichloropyrocatechol","3428-24-8",{"$error":"#N/A"},"OC1=C(O)C=C(Cl)C(Cl)=C1;Oc1cc(Cl)c(Cl)cc1O",false,"kemimarket;reach_annex_iii","ACCHWUWBKYGKNM-UHFFFAOYSA-N","InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H","Oc1cc(Cl)c(cc1O)Cl","ACCHWUWBKYGKNM-UHFFFAOYSA-N","InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H","Oc1cc(Cl)c(cc1O)Cl","C6H4Cl2O2",0,"177.958834788","178.96611124","200.948055868","195.992660346","176.951558336",236.972687704,2.615,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29517","29518","3-(Phenyl(2-phenylethyl)amino)propiononitrile","3-[phenyl(2-phenylethyl)amino]propiononitrile","17601-74-0",{"$error":"#N/A"},"N#CCCN(CCC1=CC=CC=C1)C1=CC=CC=C1;N#CCCN(CCc1ccccc1)c2ccccc2",false,"kemimarket;reach_annex_iii","ACCLIXSHFMDCLV-UHFFFAOYSA-N","InChI=1S/C17H18N2/c18-13-7-14-19(17-10-5-2-6-11-17)15-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12,14-15H2","N#CCCN(c1ccccc1)CCc1ccccc1","ACCLIXSHFMDCLV-UHFFFAOYSA-N","InChI=1S/C17H18N2/c18-13-7-14-19(17-10-5-2-6-11-17)15-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12,14-15H2","N#CCCN(c1ccccc1)CCc1ccccc1","C17H18N2",0,"250.146998596","251.154275048","273.136219676","268.180824154","249.139722144",309.160851512,3.75,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34515",{"$error":"#N/A"},"BILASTINE",{"$error":"#N/A"},"202189-78-4",{"$error":"#N/A"},"CCOCCn1c(nc2ccccc12)C3CCN(CC3)CCc4ccc(cc4)C(C)(C)C(O)=O",false,"cp_cat","ACCMWZWAEFYUGZ-UHFFFAOYSA-N","InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)","CCOCCn1c(nc2c1cccc2)C1CCN(CC1)CCc1ccc(cc1)C(C(=O)O)(C)C","ACCMWZWAEFYUGZ-UHFFFAOYSA-N","InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)","CCOCCn1c(nc2c1cccc2)C1CCN(CC1)CCc1ccc(cc1)C(C(=O)O)(C)C","C28H37N3O3",0,"463.283492074","464.290768526","486.272713154","481.317317632","462.276215622",522.29734499,4.368,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["116524",{"$error":"#N/A"},"2-Bromo-5-methylthiophene",{"$error":"#N/A"},"765-58-2",{"$error":"#N/A"},"CC1=CC=C(Br)S1",false,"kemimarket","ACDLOOGOFKSUPO-UHFFFAOYSA-N","InChI=1S/C5H5BrS/c1-4-2-3-5(6)7-4/h2-3H,1H3","Cc1ccc(s1)Br","ACDLOOGOFKSUPO-UHFFFAOYSA-N","InChI=1S/C5H5BrS/c1-4-2-3-5(6)7-4/h2-3H,1H3","Cc1ccc(s1)Br","C5H5Br1S1",0,"175.92953379","176.936810242","198.91875487","193.963359348","174.922257338",234.943386706,1.733,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86724",{"$error":"#N/A"},"Hexadecan-3-ol",{"$error":"#N/A"},"593-03-3",{"$error":"#N/A"},"CCCCCCCCCCCCCC(O)CC",false,"reach_annex_iii","ACDUHTSVVVHMGU-UHFFFAOYSA-N","InChI=1S/C16H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h16-17H,3-15H2,1-2H3","CCCCCCCCCCCCCC(CC)O","ACDUHTSVVVHMGU-UHFFFAOYSA-N","InChI=1S/C16H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h16-17H,3-15H2,1-2H3","CCCCCCCCCCCCCC(CC)O","C16H34O1",0,"242.260965708","243.26824216","265.250186788","260.294791266","241.253689256",301.274818624,7.359,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16745","16746","2'-(p-Tosyl)(3,4,5-trimethoxybenzo)hydrazide","2'-(p-tosyl)(3,4,5-trimethoxybenzo)hydrazide","13513-93-4",{"$error":"#N/A"},"COC1=CC(=CC(OC)=C1OC)C(=O)NNS(=O)(=O)C1=CC=C(C)C=C1;COc1cc(cc(OC)c1OC)C(=O)NN[S](=O)(=O)c2ccc(C)cc2",false,"kemimarket;reach_annex_iii","ACDYWAIEHULRGT-UHFFFAOYSA-N","InChI=1S/C17H20N2O6S/c1-11-5-7-13(8-6-11)26(21,22)19-18-17(20)12-9-14(23-2)16(25-4)15(10-12)24-3/h5-10,19H,1-4H3,(H,18,20)","COc1cc(cc(c1OC)OC)C(=O)NNS(=O)(=O)c1ccc(cc1)C","ACDYWAIEHULRGT-UHFFFAOYSA-N","InChI=1S/C17H20N2O6S/c1-11-5-7-13(8-6-11)26(21,22)19-18-17(20)12-9-14(23-2)16(25-4)15(10-12)24-3/h5-10,19H,1-4H3,(H,18,20)","COc1cc(cc(c1OC)OC)C(=O)NNS(=O)(=O)c1ccc(cc1)C","C17H20N2O6S1",0,"380.10420711","381.111483562","403.09342819","398.138032668","379.096930658",439.118060026,2.764,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46877","46878;46879;62645;62646;103387;103388;108905;108906","Perfluoropentane-1-sulphonic acid","Perfluoropentanesulfonic acid;1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-;Potassium perfluoropentane-1-sulphonate;1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-, potassium salt;Ammonium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulphonate;1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-, ammonium salt;Bis(2-hydroxyethyl)ammonium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulphonate;1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-, compd. with 2,2'-iminobis[ethanol] (1:1)","2706-91-4","3872-25-1;68259-09-6;70225-17-1","O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;O=[S](=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;[K+].[O-][S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;[K+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;N.O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;N.OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;OCCNCCO.O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;OCCNCCO.OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"reach_annex_iii;norman;pfastrier;sfishfluoro;stoffident;kemimarket","ACEKLXZRZOWKRY-UHFFFAOYSA-N","InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)","FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F","ACEKLXZRZOWKRY-UHFFFAOYSA-N","InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)","FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F","C5H1F11O3S1",0,"349.947074822","350.954351274","372.936295902","367.98090038","348.93979837",408.960927738,3.689,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79366",{"$error":"#N/A"},"Methyl 2-bromopropionate",{"$error":"#N/A"},"5445-17-0",{"$error":"#N/A"},"COC(=O)C(C)Br",false,"reach_annex_iii","ACEONLNNWKIPTM-UHFFFAOYSA-N","InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3","COC(=O)C(Br)C","ACEONLNNWKIPTM-UHFFFAOYSA-N","InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3","COC(=O)C(Br)C","C4H7Br1O2",0,"165.962942364","166.970218816","188.952163444","183.996767922","164.955665912",224.97679528,1.109,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103905",{"$error":"#N/A"},"2-hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]propanesulphonic acid",{"$error":"#N/A"},"68399-79-1",{"$error":"#N/A"},"CC(C)(CO)NCC(O)C[S](O)(=O)=O",false,"reach_annex_iii","ACERFIHBIWMFOR-UHFFFAOYSA-N","InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)","OCC(NCC(CS(=O)(=O)O)O)(C)C","ACERFIHBIWMFOR-UHFFFAOYSA-N","InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)","OCC(NCC(CS(=O)(=O)O)O)(C)C","C7H17N1O5S1",0,"227.082743384","228.090019836","250.071964464","245.116568942","226.075466932",286.0965963,-1.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7092","96492;96493","Ibuprofen piconol","2-pyridylmethyl 2-(4-isobutylphenyl)propionate","112017-99-9","64622-45-3","CC(C)Cc1ccc(cc1)C(C)C(=O)OCc2ccccn2;CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC1=NC=CC=C1",false,"cp_cat;kemimarket;tox21sl;reach_annex_iii","ACEWLPOYLGNNHV-UHFFFAOYSA-N","InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3","CC(Cc1ccc(cc1)C(C(=O)OCc1ccccn1)C)C","ACEWLPOYLGNNHV-UHFFFAOYSA-N","InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3","CC(Cc1ccc(cc1)C(C(=O)OCc1ccccn1)C)C","C19H23N1O2",0,"297.172878986","298.180155438","320.162100066","315.206704544","296.165602534",356.186731902,4.509,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["73146","73147","1(2H)-Naphthalenone, 3,4-dihydro-8-methyl-","3,4-Dihydro-8-methylnaphthalen-1(2H)-one.;3,4-DIHYDRO-8-METHYLNAPHTHALENONE;3,4-dihydro-8-methylnaphthalen-1(2H)-one","51015-28-2",{"$error":"#N/A"},"CC1=C2C(=O)CCCC2=CC=C1;Cc1cccc2CCCC(=O)c12",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii","ACEWUDFEONXYQH-UHFFFAOYSA-N","InChI=1S/C11H12O/c1-8-4-2-5-9-6-3-7-10(12)11(8)9/h2,4-5H,3,6-7H2,1H3","O=C1CCCc2c1c(C)ccc2","ACEWUDFEONXYQH-UHFFFAOYSA-N","InChI=1S/C11H12O/c1-8-4-2-5-9-6-3-7-10(12)11(8)9/h2,4-5H,3,6-7H2,1H3","O=C1CCCc2c1c(C)ccc2","C11H12O1",0,"160.088815004","161.096091456","183.078036084","178.122640562","159.081538552",219.10266792,2.581,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["73305",{"$error":"#N/A"},"2-bromo-2-ethylbutyramide","Diethylbromoacetamide","511-70-6",{"$error":"#N/A"},"CCC(Br)(CC)C(N)=O",false,"kemimarket;reach_annex_iii","ACEYAMOAGUDVAQ-UHFFFAOYSA-N","InChI=1S/C6H12BrNO/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H2,8,9)","CCC(C(=O)N)(CC)Br","ACEYAMOAGUDVAQ-UHFFFAOYSA-N","InChI=1S/C6H12BrNO/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H2,8,9)","CCC(C(=O)N)(CC)Br","C6H12Br1N1O1",0,"193.010226914","194.017503366","215.999447994","211.044052472","192.002950462",252.02407983,0.977,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112953","112954","Benzoic acid, 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthalenyl)sulfonyl]oxy]-, ethyl ester","Ethyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulphonyl]oxy]benzoate","73003-81-3",{"$error":"#N/A"},"CCOC(=O)C1=CC(OS(=O)(=O)C2=CC=CC3=C2C=CC(=[N+]=[N-])C3=O)=C(OS(=O)(=O)C2=CC=CC3=C2C=CC(=[N+]=[N-])C3=O)C(OS(=O)(=O)C2=CC=CC3=C2C=CC(=[N+]=[N-])C3=O)=C1;CCOC(=O)c1cc(O[S](=O)(=O)c2cccc3C(=O)C(C=Cc23)=[N+]=[N-])c(O[S](=O)(=O)c4cccc5C(=O)C(C=Cc45)=[N+]=[N-])c(O[S](=O)(=O)c6cccc7C(=O)C(C=Cc67)=[N+]=[N-])c1",false,"kemimarket;reach_annex_iii","ACFFNGBWASSHIG-UHFFFAOYSA-N","InChI=1S/C39H25N6O14S3/c1-2-56-39(49)20-18-30(57-60(50,51)32-9-3-6-24-21(32)12-15-27(43-40)35(24)46)38(59-62(54,55)34-11-5-8-26-23(34)14-17-29(45-42)37(26)48)31(19-20)58-61(52,53)33-10-4-7-25-22(33)13-16-28(44-41)36(25)47/h3-19,40-42H,2H2,1H3/q+3","CCOC(=O)c1cc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=N)C3=O)c(c(c1)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=N)C2=O","ACFFNGBWASSHIG-UHFFFAOYSA-N","InChI=1S/C39H25N6O14S3/c1-2-56-39(49)20-18-30(57-60(50,51)32-9-3-6-24-21(32)12-15-27(43-40)35(24)46)38(59-62(54,55)34-11-5-8-26-23(34)14-17-29(45-42)37(26)48)31(19-20)58-61(52,53)33-10-4-7-25-22(33)13-16-28(44-41)36(25)47/h3-19,40-42H,2H2,1H3/q+3","CCOC(=O)c1cc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=N)C3=O)c(c(c1)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=N)C2=O","C39H25N6O14S3",3,"897.05908673","898.066363182","920.04830781","915.092912288","896.051810278",956.072939646,3.577,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76460",{"$error":"#N/A"},"Dihydronicotinamide-adenine dinucleotide phosphate","dihydronicotinamide-adenine dinucleotide phosphate","53-57-6",{"$error":"#N/A"},"NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O",false,"reach_annex_iii;cp_cat","ACFIXJIJDZMPPO-UHFFFAOYSA-N","InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)","OC1C(O)C(OC1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O","ACFIXJIJDZMPPO-NNYOXOHSSA-N","InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O","C21H30N7O17P3",0,"745.09110204","746.098378492","768.08032312","763.124927598","744.083825588",804.104954956,-6.647,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15619","15620","3,4,5-Trimethoxyphenylacetonitrile","3,4,5-trimethoxyphenylacetonitrile","13338-63-1",{"$error":"#N/A"},"COC1=CC(CC#N)=CC(OC)=C1OC;COc1cc(CC#N)cc(OC)c1OC",false,"kemimarket;reach_annex_iii;cp_cat","ACFJNTXCEQCDBX-UHFFFAOYSA-N","InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3","N#CCc1cc(OC)c(c(c1)OC)OC","ACFJNTXCEQCDBX-UHFFFAOYSA-N","InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3","N#CCc1cc(OC)c(c(c1)OC)OC","C11H13N1O3",0,"207.089543286","208.096819738","230.078764366","225.123368844","206.082266834",266.103396202,1.037,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["31392",{"$error":"#N/A"},"(Z)-2-methyloct-3-en-2-ol",{"$error":"#N/A"},"18521-07-8",{"$error":"#N/A"},"CCCC\\C=C/C(C)(C)O",false,"reach_annex_iii","ACFQKNIZLQUKQA-UHFFFAOYSA-N","InChI=1S/C9H18O/c1-4-5-6-7-8-9(2,3)10/h7-8,10H,4-6H2,1-3H3","CCCCC=CC(O)(C)C","ACFQKNIZLQUKQA-FPLPWBNLSA-N","InChI=1S/C9H18O/c1-4-5-6-7-8-9(2,3)10/h7-8,10H,4-6H2,1-3H3/b8-7-","CCCC/C=C\\C(O)(C)C","C9H18O1",0,"142.135765196","143.143041648","165.124986276","160.169590754","141.128488744",201.149618112,2.878,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46346",{"$error":"#N/A"},"Isopropyl 3,7-dimethyloct-6-enoate",{"$error":"#N/A"},"26728-45-0",{"$error":"#N/A"},"CC(C)OC(=O)CC(C)CCC=C(C)C",false,"reach_annex_iii","ACFVGWNYKXYWHV-UHFFFAOYSA-N","InChI=1S/C13H24O2/c1-10(2)7-6-8-12(5)9-13(14)15-11(3)4/h7,11-12H,6,8-9H2,1-5H3","CC(CC(=O)OC(C)C)CCC=C(C)C","ACFVGWNYKXYWHV-UHFFFAOYSA-N","InChI=1S/C13H24O2/c1-10(2)7-6-8-12(5)9-13(14)15-11(3)4/h7,11-12H,6,8-9H2,1-5H3","CC(CC(=O)OC(C)C)CCC=C(C)C","C13H24O2",0,"212.177630008","213.18490646","235.166851088","230.211455566","211.170353556",271.191482924,4.381,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33817",{"$error":"#N/A"},"2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide",{"$error":"#N/A"},"19805-75-5",{"$error":"#N/A"},"CC1(C)[NH2+]C(C)(C)C(=C1)C(N)=O",false,"reach_annex_iii","ACFYUJLIWIDSFM-UHFFFAOYSA-N","InChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)","NC(=O)C1=CC(NC1(C)C)(C)C","ACFYUJLIWIDSFM-UHFFFAOYSA-N","InChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)","NC(=O)C1=CC(NC1(C)C)(C)C","C9H16N2O1",0,"168.126263152","169.133539604","191.115484232","186.16008871","167.1189867",227.140116068,0.427,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80182","80183;87714","Guanethidine","guanethidine;guanethidine sulphate;Guanethidine sulphate","55-65-2","60-02-6","NC(=N)NCCN1CCCCCCC1;NC(N)=NCCN1CCCCCCC1;NC(N)=NCCN1CCCCCCC1.NC(N)=NCCN2CCCCCCC2.O[S](O)(=O)=O",false,"kemimarket;stoffident;norman;reach_annex_iii;cp_cat","ACGDKVXYNVEAGU-UHFFFAOYSA-N","InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)","NC(=N)NCCN1CCCCCCC1","ACGDKVXYNVEAGU-UHFFFAOYSA-N","InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)","NC(=N)NCCN1CCCCCCC1","C10H22N4",0,"198.184446744","199.191723196","221.173667824","216.218272302","197.177170292",257.19829966,1.461,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 9; cosmetics = 2; drug_ACToRUseDB = 2; personal_care = 2; prohibited_ASEAN = 2; adrenergic = 1; antihypertensive = 1; discontinued = 1; orphan = 1; sympatholytic = 1","ACToR Assays and Lists = 8; Drugbank = 3; ACToR UseDB = 2"]
["12603",{"$error":"#N/A"},"Fumitremorgin A",{"$error":"#N/A"},"12626-18-5",{"$error":"#N/A"},"COC1=CC2=C(C=C1)C1=C3C(CC(C)(C)OOC(C=C(C)C)N23)N2C(=O)C3CCCN3C(=O)C2(O)C1OCC=C(C)C",false,"t3db","ACGHJVZDNQZJOV-UHFFFAOYSA-N","InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3","COc1ccc2c(c1)n1C(OOC(CC3c1c2C(OCC=C(C)C)C1(N3C(=O)C2N(C1=O)CCC2)O)(C)C)C=C(C)C","ACGHJVZDNQZJOV-UHFFFAOYSA-N","InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3","COc1ccc2c(c1)n1C(OOC(CC3c1c2C(OCC=C(C)C)C1(N3C(=O)C2N(C1=O)CCC2)O)(C)C)C=C(C)C","C32H41N3O7",0,"579.294450682","580.301727134","602.283671762","597.32827624","578.28717423",638.308303598,5.013,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4372",{"$error":"#N/A"},"Cholesta-5,7-dien-3-ß-yl acetate",{"$error":"#N/A"},"1059-86-5",{"$error":"#N/A"},"CC(C)CCCC(C)C1CCC2C3=CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O",false,"reach_annex_iii","ACGNVBRAISEVDK-UHFFFAOYSA-N","InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-20,23,25-27H,7-9,12-18H2,1-6H3","CC(CCCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC(C2)OC(=O)C)C)C","ACGNVBRAISEVDK-UHFFFAOYSA-N","InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-20,23,25-27H,7-9,12-18H2,1-6H3","CC(CCCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC(C2)OC(=O)C)C)C","C29H46O2",0,"426.349780712","427.357057164","449.339001792","444.38360627","425.34250426",485.363633628,10.255,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138772",{"$error":"#N/A"},"(4-tert-butyl-o-tolyl)acetaldehyde",{"$error":"#N/A"},"94108-57-3",{"$error":"#N/A"},"Cc1cc(ccc1CC=O)C(C)(C)C",false,"reach_annex_iii","ACGSLLPQEVTPIJ-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-10-9-12(13(2,3)4)6-5-11(10)7-8-14/h5-6,8-9H,7H2,1-4H3","O=CCc1ccc(cc1C)C(C)(C)C","ACGSLLPQEVTPIJ-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-10-9-12(13(2,3)4)6-5-11(10)7-8-14/h5-6,8-9H,7H2,1-4H3","O=CCc1ccc(cc1C)C(C)(C)C","C13H18O1",0,"190.135765196","191.143041648","213.124986276","208.169590754","189.128488744",249.149618112,4.117,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54297","83712;101477;108534;108535;108536","disodium 2,2-methylenebis[3,4,6-trichlorophenolate]","Disodium 2,2'-methylenebis[3,4,6-trichlorophenolate];Sodium hydrogen 2,2'-methylenebis[3,4,6-trichlorophenolate];sodium hydrogen 2,2-methylenebis[3,4,6-trichlorophenolate];dipotassium 2,2-methylenebis[3,4,6-trichlorophenolate];Dipotassium 2,2'-methylenebis[3,4,6-trichlorophenolate];Hexachlorophene;hexachlorophene","3247-34-5","5736-15-2;67923-62-0;70-30-4","[Na+].[Na+].[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc2c([O-])c(Cl)cc(Cl)c2Cl;[Na+].Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c([O-])c(Cl)cc(Cl)c2Cl;[K+].[K+].[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc2c([O-])c(Cl)cc(Cl)c2Cl;OC1=C(CC2=C(Cl)C(Cl)=CC(Cl)=C2O)C(Cl)=C(Cl)C=C1Cl;Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl;Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl",false,"reach_annex_iii;cp_cat;dntscreen;iris;kemimarket;massbankeusp;massbankref;nemilist;nioshicsc;stoffident;swisspharma;tox21sl;toxcast;trirelease;norman;tedx2","ACGUYXCXAPNIKK-UHFFFAOYSA-N","InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2","Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl","ACGUYXCXAPNIKK-UHFFFAOYSA-N","InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2","Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl","C13H6Cl6O2",0,"403.849895692","404.857172144","426.839116772","421.88372125","402.84261924",462.863748608,6.697,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antimicrobial = 21","antimicrobial = 21","pesticide = 8; drug = 5; active_ingredient = 2; cosmetics = 2; personal_care = 2; prohibited_ASEAN = 2; antibiotic = 1; antiinfective = 1; antimicrobial_ACToRUseDB = 1; biocide = 1; chemical = 1; discontinued = 1; drug_ACToRUseDB = 1; food_residue = 1; industrial_manufacturing_ACToRUseDB = 1; laboratory = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 14; ACToR UseDB = 4; Drugbank = 2; SPIN UC62 = 1"]
["47693",{"$error":"#N/A"},"Isopropyl nonadecan-1-oate",{"$error":"#N/A"},"27593-69-7",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCC(=O)OC(C)C",false,"kemimarket;reach_annex_iii","ACGVGZXQYDMQFI-UHFFFAOYSA-N","InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(2)3/h21H,4-20H2,1-3H3","CCCCCCCCCCCCCCCCCCC(=O)OC(C)C","ACGVGZXQYDMQFI-UHFFFAOYSA-N","InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(2)3/h21H,4-20H2,1-3H3","CCCCCCCCCCCCCCCCCCC(=O)OC(C)C","C22H44O2",0,"340.334130648","341.3414071","363.323351728","358.367956206","339.326854196",399.347983564,10.481,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75371","75372","Acetamide, 2-[(4-methylphenyl)sulfonyl]-","2-[(4-methylphenyl)sulphonyl]acetamide","52345-47-8",{"$error":"#N/A"},"CC1=CC=C(C=C1)S(=O)(=O)CC(N)=O;Cc1ccc(cc1)[S](=O)(=O)CC(N)=O",false,"kemimarket;reach_annex_iii","ACGVKXZPAUDGMM-UHFFFAOYSA-N","InChI=1S/C9H11NO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)","NC(=O)CS(=O)(=O)c1ccc(cc1)C","ACGVKXZPAUDGMM-UHFFFAOYSA-N","InChI=1S/C9H11NO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)","NC(=O)CS(=O)(=O)c1ccc(cc1)C","C9H11N1O3S1",0,"213.045963952","214.053240404","236.035185032","231.07978951","212.0386875",272.059816868,0.369,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62495",{"$error":"#N/A"},"Sodium 4-(4-((4-(hexyloxy)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonate",{"$error":"#N/A"},"38586-43-5",{"$error":"#N/A"},"[Na+].CCCCCCOc1ccc(cc1)N=NC2C(=NN(C2=O)c3ccc(cc3)[S]([O-])(=O)=O)C",false,"reach_annex_iii","ACGVLUXKRXNVBV-UHFFFAOYSA-N","InChI=1S/C22H26N4O5S/c1-3-4-5-6-15-31-19-11-7-17(8-12-19)23-24-21-16(2)25-26(22(21)27)18-9-13-20(14-10-18)32(28,29)30/h7-14,21H,3-6,15H2,1-2H3,(H,28,29,30)","CCCCCCOc1ccc(cc1)N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C","ACGVLUXKRXNVBV-UHFFFAOYSA-N","InChI=1S/C22H26N4O5S/c1-3-4-5-6-15-31-19-11-7-17(8-12-19)23-24-21-16(2)25-26(22(21)27)18-9-13-20(14-10-18)32(28,29)30/h7-14,21H,3-6,15H2,1-2H3,(H,28,29,30)","CCCCCCOc1ccc(cc1)N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C","C22H26N4O5S1",0,"458.162390702","459.169667154","481.151611782","476.19621626","457.15511425",517.176243618,4.564,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4292",{"$error":"#N/A"},"4-(diethylamino)-2-butyn-1-ol","4-(Diethylamino)-2-butyn-1-ol","10575-25-4",{"$error":"#N/A"},"CCN(CC)CC#CCO",false,"kemimarket;stoffident;norman;cp_cat","ACGZBRWTWOZSFU-UHFFFAOYSA-N","InChI=1S/C8H15NO/c1-3-9(4-2)7-5-6-8-10/h10H,3-4,7-8H2,1-2H3","CCN(CC#CCO)CC","ACGZBRWTWOZSFU-UHFFFAOYSA-N","InChI=1S/C8H15NO/c1-3-9(4-2)7-5-6-8-10/h10H,3-4,7-8H2,1-2H3","CCN(CC#CCO)CC","C8H15N1O1",0,"141.11536411","142.122640562","164.10458519","159.149189668","140.108087658",200.129217026,0.528,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; chemical = 1; drug = 1; industrial_manufacturing_ACToRUseDB = 1","SPIN NACE = 2; ACToR UseDB = 1"]
["100628",{"$error":"#N/A"},"2,5-Pyrrolidinedione, 1-[2-[[2-[[2-[(2-aminoethyl)amino]ethyl]amino]ethyl]amino]ethyl]-, monopolyisobutenyl derivs.",{"$error":"#N/A"},"67762-72-5",{"$error":"#N/A"},"CC(=C)CC1CC(=O)N(CCNCCNCCNCCN)C1=O",false,"cp_cat","ACHNXTLEUFVBAR-UHFFFAOYSA-N","InChI=1S/C16H31N5O2/c1-13(2)11-14-12-15(22)21(16(14)23)10-9-20-8-7-19-6-5-18-4-3-17/h14,18-20H,1,3-12,17H2,2H3","NCCNCCNCCNCCN1C(=O)CC(C1=O)CC(=C)C","ACHNXTLEUFVBAR-UHFFFAOYSA-N","InChI=1S/C16H31N5O2/c1-13(2)11-14-12-15(22)21(16(14)23)10-9-20-8-7-19-6-5-18-4-3-17/h14,18-20H,1,3-12,17H2,2H3","NCCNCCNCCNCCN1C(=O)CC(C1=O)CC(=C)C","C16H31N5O2",0,"325.247775282","326.255051734","348.236996362","343.28160084","324.24049883",384.261628198,-1.635,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88440",{"$error":"#N/A"},"(3,4-dimethylphenyl)hydrazine hydrochloride (1:1)",{"$error":"#N/A"},"60481-51-8",{"$error":"#N/A"},"[H+].[Cl-].Cc1ccc(NN)cc1C",false,"reach_annex_iii","ACHREEHAAAECOR-UHFFFAOYSA-N","InChI=1S/C8H12N2/c1-6-3-4-8(10-9)5-7(6)2/h3-5,10H,9H2,1-2H3","NNc1ccc(c(c1)C)C","ACHREEHAAAECOR-UHFFFAOYSA-N","InChI=1S/C8H12N2/c1-6-3-4-8(10-9)5-7(6)2/h3-5,10H,9H2,1-2H3","NNc1ccc(c(c1)C)C","C8H12N2",0,"136.100048404","137.107324856","159.089269484","154.133873962","135.092771952",195.11390132,1.65,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71267",{"$error":"#N/A"},"2,4-dinitro-3-phenyl-L-alanine",{"$error":"#N/A"},"49607-21-8",{"$error":"#N/A"},"N[C@@](Cc1ccc(cc1)[N+]([O-])=O)(C(O)=O)[N+]([O-])=O",false,"reach_annex_iii","ACIOTABAIKUNQD-UHFFFAOYSA-N","InChI=1S/C9H9N3O6/c10-9(8(13)14,12(17)18)5-6-1-3-7(4-2-6)11(15)16/h1-4H,5,10H2,(H,13,14)","[O-][N+](=O)c1ccc(cc1)CC(C(=O)O)([N+](=O)[O-])N","ACIOTABAIKUNQD-SECBINFHSA-N","InChI=1S/C9H9N3O6/c10-9(8(13)14,12(17)18)5-6-1-3-7(4-2-6)11(15)16/h1-4H,5,10H2,(H,13,14)/t9-/m1/s1","[O-][N+](=O)c1ccc(cc1)C[C@](C(=O)O)([N+](=O)[O-])N","C9H9N3O6",0,"255.049135038","256.05641149","278.038356118","273.082960596","254.041858586",314.062987954,-1.525,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1027",{"$error":"#N/A"},"1-[(7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl]pyridin-1-ium iodide","(6R-trans)-1-((7-ammonio-2-carboxylato-8-oxo-5-thia-1-azabicyclo-[4.2.0]oct-2-en-3-yl)methyl)pyridinium iodide","100988-63-4",{"$error":"#N/A"},"[I-].NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C(O)=O",false,"kemimarket","ACIOXMJZEFKYHZ-UHFFFAOYSA-O","InChI=1S/C13H13N3O3S/c14-9-11(17)16-10(13(18)19)8(7-20-12(9)16)6-15-4-2-1-3-5-15/h1-5,9,12H,6-7,14H2/p+1","NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccccc1","ACIOXMJZEFKYHZ-UHFFFAOYSA-O","InChI=1S/C13H13N3O3S/c14-9-11(17)16-10(13(18)19)8(7-20-12(9)16)6-15-4-2-1-3-5-15/h1-5,9,12H,6-7,14H2/p+1","NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccccc1","C13H14N3O3S1",1,"292.075587068","293.08286352","315.064808148","310.109412626","291.068310616",351.089439984,-1.247,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54837",{"$error":"#N/A"},"4-methyloctan-4-olide",{"$error":"#N/A"},"3285-00-5",{"$error":"#N/A"},"CCCCC1(C)CCC(=O)O1",false,"reach_annex_iii","ACJKPCSUVDMEPW-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-3-4-6-9(2)7-5-8(10)11-9/h3-7H2,1-2H3","CC1(CCCC)CCC(=O)O1","ACJKPCSUVDMEPW-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-3-4-6-9(2)7-5-8(10)11-9/h3-7H2,1-2H3","CC1(CCCC)CCC(=O)O1","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,2.592,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37996","37997","Ethyl phenylpropiolate","Ethyl 3-phenylprop-2-ynoate","2216-94-6",{"$error":"#N/A"},"CCOC(=O)C#CC1=CC=CC=C1;CCOC(=O)C#Cc1ccccc1",false,"kemimarket;reach_annex_iii","ACJOYTKWHPEIHW-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3","CCOC(=O)C#Cc1ccccc1","ACJOYTKWHPEIHW-UHFFFAOYSA-N","InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3","CCOC(=O)C#Cc1ccccc1","C11H10O2",0,"174.06807956","175.075356012","197.05730064","192.101905118","173.060803108",233.081932476,3.041,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28950",{"$error":"#N/A"},"2,2-Dimethylsuccinic anhydride","Dihydro-3,3-dimethylfuran-2,5-dione","17347-61-4",{"$error":"#N/A"},"CC1(C)CC(=O)OC1=O",false,"kemimarket;reach_annex_iii","ACJPFLIEHGFXGP-UHFFFAOYSA-N","InChI=1S/C6H8O3/c1-6(2)3-4(7)9-5(6)8/h3H2,1-2H3","O=C1OC(=O)C(C1)(C)C","ACJPFLIEHGFXGP-UHFFFAOYSA-N","InChI=1S/C6H8O3/c1-6(2)3-4(7)9-5(6)8/h3H2,1-2H3","O=C1OC(=O)C(C1)(C)C","C6H8O3",0,"128.047344116","129.054620568","151.036565196","146.081169674","127.040067664",187.061197032,0.055,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110126",{"$error":"#N/A"},"Basic Red 118","[8-[(4-amino-2-nitrophenyl)azo]-7-hydroxy-2-naphthyl]trimethylammonium chloride;BASIC BROWN 17","71134-97-9",{"$error":"#N/A"},"[Cl-].C[N+](C)(C)C1=CC=C2C=CC(O)=C(\\N=N\\C3=C(C=C(N)C=C3)[N+]([O-])=O)C2=C1",false,"eucosmetics","ACJZSAIXKMKOEZ-UHFFFAOYSA-O","InChI=1S/C19H19N5O3/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-16-8-6-13(20)10-17(16)23(26)27/h4-11H,1-3H3,(H2-,20,21,22,25)/p+1","Nc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cc(cc2)[N+](C)(C)C","ACJZSAIXKMKOEZ-UHFFFAOYSA-O","InChI=1S/C19H19N5O3/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-16-8-6-13(20)10-17(16)23(26)27/h4-11H,1-3H3,(H2-,20,21,22,25)/p+1","Nc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cc(cc2)[N+](C)(C)C","C19H20N5O3",1,"366.15661455","367.163891002","389.14583563","384.190440108","365.149338098",425.170467466,3.491,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78882","99176","1,1-Ethanediol diacetate","Ethylidene di(acetate);Polyoxymethylenes;[Name confidential or not available]","542-10-9","66455-31-0","CC(OC(C)=O)OC(C)=O",false,"kemimarket;tox21sl;reach_annex_iii;cp_cat","ACKALUBLCWJVNB-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3","CC(OC(=O)C)OC(=O)C","ACKALUBLCWJVNB-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3","CC(OC(=O)C)OC(=O)C","C6H10O4",0,"146.0579088","147.065185252","169.04712988","164.091734358","145.050632348",205.071761716,0.869,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["142103","142104","Benzenesulfonic acid, 3-amino-4-[(4-aminophenyl)amino]-","3-amino-4-(p-aminoanilino)benzenesulphonic acid","97-34-7",{"$error":"#N/A"},"NC1=CC=C(NC2=CC=C(C=C2N)S(O)(=O)=O)C=C1;Nc1ccc(Nc2ccc(cc2N)[S](O)(=O)=O)cc1",false,"kemimarket;reach_annex_iii","ACKJQSTXPUVROE-UHFFFAOYSA-N","InChI=1S/C12H13N3O3S/c13-8-1-3-9(4-2-8)15-12-6-5-10(7-11(12)14)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)","Nc1ccc(cc1)Nc1ccc(cc1N)S(=O)(=O)O","ACKJQSTXPUVROE-UHFFFAOYSA-N","InChI=1S/C12H13N3O3S/c13-8-1-3-9(4-2-8)15-12-6-5-10(7-11(12)14)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)","Nc1ccc(cc1)Nc1ccc(cc1N)S(=O)(=O)O","C12H13N3O3S1",0,"279.067762036","280.075038488","302.056983116","297.101587594","278.060485584",338.081614952,0.194,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32332",{"$error":"#N/A"},"NIFURVIDINE",{"$error":"#N/A"},"1900-13-6",{"$error":"#N/A"},"CC1=NC(=O)C=C(N1)/C=C/c2oc(cc2)[N+]([O-])=O",false,"cp_cat","ACKMNMNAWGSMBP-UHFFFAOYSA-N","InChI=1S/C11H9N3O4/c1-7-12-8(6-10(15)13-7)2-3-9-4-5-11(18-9)14(16)17/h2-5H,6H2,1H3","O=C1CC(=NC(=N1)C)C=Cc1ccc(o1)[N+](=O)[O-]","ACKMNMNAWGSMBP-UHFFFAOYSA-N","InChI=1S/C11H9N3O4/c1-7-12-8(6-10(15)13-7)2-3-9-4-5-11(18-9)14(16)17/h2-5H,6H2,1H3","O=C1CC(=NC(=N1)C)C=Cc1ccc(o1)[N+](=O)[O-]","C11H9N3O4",0,"247.059305798","248.06658225","270.048526878","265.093131356","246.052029346",306.073158714,0.499,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60324",{"$error":"#N/A"},"actodigin",{"$error":"#N/A"},"36983-69-4",{"$error":"#N/A"},"C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CCOC5=O)OC6OC(CO)C(O)C(O)C6O",false,"cp_cat","ACLJAFRNPZVVIW-UHFFFAOYSA-N","InChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3","OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CCOC2=O)C)C)C(C(C1O)O)O","ACLJAFRNPZVVIW-SBCQLKMNSA-N","InChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16+,18-,19+,20-,21?,22?,23?,24?,26?,27+,28-,29+/m1/s1","OCC1OC(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CCOC2=O)C)C)C(C(C1O)O)O","C29H44O9",0,"536.298532988","537.30580944","559.287754068","554.332358546","535.291256536",595.312385904,2.907,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90071","90072","(2-Methylphenyl)thiourea","o-tolylthiourea","614-78-8",{"$error":"#N/A"},"CC1=CC=CC=C1NC(N)=S;Cc1ccccc1NC(N)=S",false,"kemimarket;reach_annex_iii","ACLZYRNSDLQOIA-UHFFFAOYSA-N","InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)","NC(=S)Nc1ccccc1C","ACLZYRNSDLQOIA-UHFFFAOYSA-N","InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)","NC(=S)Nc1ccccc1C","C8H10N2S1",0,"166.05646907","167.063745522","189.04569015","184.090294628","165.049192618",225.070321986,1.454,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95957","95958","4-Azidobenzoic acid","4-azidobenzoic acid","6427-66-3",{"$error":"#N/A"},"OC(=O)C1=CC=C(C=C1)N=[N+]=[N-];OC(=O)c1ccc(cc1)N=[N+]=[N-]",false,"kemimarket;reach_annex_iii","ACMBGLMXCBXHIJ-UHFFFAOYSA-O","InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4,8H/p+1","OC(=O)c1ccc(cc1)N=[N+]=N","ACMBGLMXCBXHIJ-UHFFFAOYSA-O","InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4,8H/p+1","OC(=O)c1ccc(cc1)N=[N+]=N","C7H6N3O2",1,"164.046001462","165.053277914","187.035222542","182.07982702","163.03872501",223.059854378,2.221,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27789",{"$error":"#N/A"},"Nonadecan-10-ol",{"$error":"#N/A"},"16840-84-9",{"$error":"#N/A"},"CCCCCCCCCC(O)CCCCCCCCC",false,"kemimarket;reach_annex_iii","ACMBVSPXQQUNOF-UHFFFAOYSA-N","InChI=1S/C19H40O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3","CCCCCCCCCC(CCCCCCCCC)O","ACMBVSPXQQUNOF-UHFFFAOYSA-N","InChI=1S/C19H40O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3","CCCCCCCCCC(CCCCCCCCC)O","C19H40O1",0,"284.3079159","285.315192352","307.29713698","302.341741458","283.300639448",343.321768816,9.066,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59900",{"$error":"#N/A"},"4-chloro-3-fluoroaniline",{"$error":"#N/A"},"367-22-6",{"$error":"#N/A"},"Nc1ccc(Cl)c(F)c1",false,"reach_annex_iii","ACMJJQYSPUPMPN-UHFFFAOYSA-N","InChI=1S/C6H5ClFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2","Nc1ccc(c(c1)F)Cl","ACMJJQYSPUPMPN-UHFFFAOYSA-N","InChI=1S/C6H5ClFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2","Nc1ccc(c(c1)F)Cl","C6H5Cl1F1N1",0,"145.00945508","146.016731532","167.99867616","163.043280638","144.002178628",204.023307996,1.988,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76690","76691","Coumarin-3-carboxylic acid","2-oxo-2H-chromene-3-carboxylic acid","531-81-7",{"$error":"#N/A"},"OC(=O)C1=CC2=CC=CC=C2OC1=O;OC(=O)C1=Cc2ccccc2OC1=O",false,"kemimarket;reach_annex_iii","ACMLKANOGIVEPB-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)","OC(=O)c1cc2ccccc2oc1=O","ACMLKANOGIVEPB-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)","OC(=O)c1cc2ccccc2oc1=O","C10H6O4",0,"190.026608672","191.033885124","213.015829752","208.06043423","189.01933222",249.040461588,2.694,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30444","30445;30446","Cyflufenamid","(Z)-N-[a-(cyclopropylmethoxyimino)-2,3-difluoro-6-(trifluoromethyl)benzyl]-2-phenylacetamide;Benzeneacetamide, N-[[(cyclopropylmethoxy)amino][2,3-difluoro-6-(trifluoromethyl)phenyl]methylene]-, [N(Z)]-","180409-60-3",{"$error":"#N/A"},"C1CC1CONC(=NC(=O)CC2=CC=CC=C2)C3=C(C=CC(=C3F)F)C(F)(F)F;FC1=C(F)C(\\C(NC(=O)CC2=CC=CC=C2)=N\\OCC2CC2)=C(C=C1)C(F)(F)F;Fc1ccc(c(C(NOCC2CC2)=NC(=O)Cc2ccccc2)c1F)C(F)(F)F",false,"efsa;frenchlist;kemimarket;stoffident;swisspest;norman","ACMXQHFNODYQAT-UHFFFAOYSA-N","InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)","O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1","ACMXQHFNODYQAT-UHFFFAOYSA-N","InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)","O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1","C20H17F5N2O2",0,"412.121018804","413.128295256","435.110239884","430.154844362","411.113742352",471.13487172,5.784,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 4; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["95308",{"$error":"#N/A"},"2-(trifluoromethoxy)benzonitrile",{"$error":"#N/A"},"63968-85-4",{"$error":"#N/A"},"FC(F)(F)Oc1ccccc1C#N",false,"reach_annex_iii","ACNBBQGAWMHXLA-UHFFFAOYSA-N","InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H","N#Cc1ccccc1OC(F)(F)F","ACNBBQGAWMHXLA-UHFFFAOYSA-N","InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H","N#Cc1ccccc1OC(F)(F)F","C8H4F3N1O1",0,"187.024498358","188.03177481","210.013719438","205.058323916","186.017221906",246.038351274,2.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83499",{"$error":"#N/A"},"Paxilline",{"$error":"#N/A"},"57186-25-1",{"$error":"#N/A"},"C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(c5c(c6ccccc6[nH]5)C4)C)O",false,"norman","ACNHBCIZLNNLRS-UHFFFAOYSA-N","InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3","O=C1C=C2C(OC1C(O)(C)C)CCC1(C2(O)CCC2C1(C)c1[nH]c3c(c1C2)cccc3)C","ACNHBCIZLNNLRS-UBGQALKQSA-N","InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1","O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C","C27H33N1O4",0,"435.240958546","436.248234998","458.230179626","453.274784104","434.233682094",494.254811462,2.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83500",{"$error":"#N/A"},"Paxilline",{"$error":"#N/A"},"57186-25-1",{"$error":"#N/A"},"CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=CC=CC=C54)CCC3(O)C2=CC1=O",false,"t3db","ACNHBCIZLNNLRS-UHFFFAOYSA-N","InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3","O=C1C=C2C(OC1C(O)(C)C)CCC1(C2(O)CCC2C1(C)c1[nH]c3c(c1C2)cccc3)C","ACNHBCIZLNNLRS-UHFFFAOYSA-N","InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3","O=C1C=C2C(OC1C(O)(C)C)CCC1(C2(O)CCC2C1(C)c1[nH]c3c(c1C2)cccc3)C","C27H33N1O4",0,"435.240958546","436.248234998","458.230179626","453.274784104","434.233682094",494.254811462,2.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25366",{"$error":"#N/A"},"Antimony, tris(dipentylcarbamodithioato-.kappa.S,.kappa.S')-, (OC-6-11)-","tris(dipentyldithiocarbamato-S,S)antimony","15890-25-2",{"$error":"#N/A"},"CCCCCN(CCCCC)C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC",false,"kemimarket;cp_cat","ACNHBJQDDXQFAT-UHFFFAOYSA-K","InChI=1S/3C11H23NS2.Sb/c3*1-3-5-7-9-12(11(13)14)10-8-6-4-2;/h3*3-10H2,1-2H3,(H,13,14);/q;;;+3/p-3","CCCCCN(C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC)CCCCC","ACNHBJQDDXQFAT-UHFFFAOYSA-K","InChI=1S/3C11H23NS2.Sb/c3*1-3-5-7-9-12(11(13)14)10-8-6-4-2;/h3*3-10H2,1-2H3,(H,13,14);/q;;;+3/p-3","CCCCCN(C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC)CCCCC","C33H66N3S6Sb1",0,"817.261914222","818.269190674","840.251135302","835.29573978","816.25463777",876.275767138,13.836," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 11; lubricant = 8; machines = 4; automotive = 2; consumer_use = 2; electrical = 2; paper = 2; automotive_care = 1; industrial_manufacturing_ACToRUseDB = 1; oil = 1; surface_treatment = 1","SPIN NACE = 8; SPIN detpcat = 4; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 3; SPIN Industrial sector = 2; SPIN UC62 = 2; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1; Retail Product Categories/Walmart = 1"]
["22994","22995","1-Chloro-3-(dichloromethyl)benzene","1-chloro-3-(dichloromethyl)benzene","15145-69-4",{"$error":"#N/A"},"ClC(Cl)C1=CC(Cl)=CC=C1;ClC(Cl)c1cccc(Cl)c1",false,"kemimarket;reach_annex_iii","ACNQJGLSENYFQJ-UHFFFAOYSA-N","InChI=1S/C7H5Cl3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7H","Clc1cccc(c1)C(Cl)Cl","ACNQJGLSENYFQJ-UHFFFAOYSA-N","InChI=1S/C7H5Cl3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7H","Clc1cccc(c1)C(Cl)Cl","C7H5Cl3",0,"193.94568329","194.952959742","216.93490437","211.979508848","192.938406838",252.959536206,3.521,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9190","9191;9192","Methyl geranate","METHYL DIMETHYLOCTADIENOATE;methyl (E)-3,7-dimethylocta-2,6-dienoate;Methyl (E)-3,7-dimethylocta-2,6-dienoate;Methyl (E)-geranate","1189-09-9",{"$error":"#N/A"},"CC(=CCC/C(=C/C(=O)OC)/C)C;COC(=O)/C=C(C)/CCC=C(C)C;COC(=O)\\C=C(/C)CCC=C(C)C",false,"efsa;cosing;reach_annex_iii;cp_cat;kemimarket","ACOBBFVLNKYODD-UHFFFAOYSA-N","InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3","COC(=O)C=C(CCC=C(C)C)C","ACOBBFVLNKYODD-CSKARUKUSA-N","InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+","COC(=O)/C=C(/CCC=C(C)C)\\C","C11H18O2",0,"182.130679816","183.137956268","205.119900896","200.164505374","181.123403364",241.144532732,2.941,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","flavor = 3; food_additive = 3; consumer_use = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["31543","31544","2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (2Z)-","Methyl (Z)-3,7-dimethylocta-2,6-dienoate;Methyl (Z)-3,7-dimethylocta-2,6-dienoate.","1862-61-9",{"$error":"#N/A"},"COC(=O)\\C=C(\\C)CCC=C(C)C;COC(=O)\\C=C(C)/CCC=C(C)C",false,"eucosmetics;norman;reach_annex_iii","ACOBBFVLNKYODD-UHFFFAOYSA-N","InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3","COC(=O)C=C(CCC=C(C)C)C","ACOBBFVLNKYODD-NTMALXAHSA-N","InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8-","COC(=O)/C=C(\\CCC=C(C)C)/C","C11H18O2",0,"182.130679816","183.137956268","205.119900896","200.164505374","181.123403364",241.144532732,2.941,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62089","62090","Benzeneacetic acid, 4-hydroxy-.alpha.-oxo-, methyl ester","[Name confidential or not available]","38250-16-7",{"$error":"#N/A"},"COC(=O)C(=O)C1=CC=C(O)C=C1;COC(=O)C(=O)c1ccc(O)cc1",false,"kemimarket;reach_annex_iii","ACOFACMTVIGUGM-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,10H,1H3","COC(=O)C(=O)c1ccc(cc1)O","ACOFACMTVIGUGM-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,10H,1H3","COC(=O)C(=O)c1ccc(cc1)O","C9H8O4",0,"180.042258736","181.049535188","203.031479816","198.076084294","179.034982284",239.056111652,1.166,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88129",{"$error":"#N/A"},"Cinnoline, 4-[2-(3-nitrophenyl)ethenyl]-","4-(m-nitrostyryl)cinnoline","60246-14-2",{"$error":"#N/A"},"[O-][N+](=O)c1cccc(/C=C/c2cnnc3ccccc23)c1",false,"reach_annex_iii","ACOHLVVMLNSRSQ-UHFFFAOYSA-N","InChI=1S/C16H11N3O2/c20-19(21)14-5-3-4-12(10-14)8-9-13-11-17-18-16-7-2-1-6-15(13)16/h1-11H","[O-][N+](=O)c1cccc(c1)C=Cc1cnnc2c1cccc2","ACOHLVVMLNSRSQ-CMDGGOBGSA-N","InChI=1S/C16H11N3O2/c20-19(21)14-5-3-4-12(10-14)8-9-13-11-17-18-16-7-2-1-6-15(13)16/h1-11H/b9-8+","[O-][N+](=O)c1cccc(c1)/C=C/c1cnnc2c1cccc2","C16H11N3O2",0,"277.085126622","278.092403074","300.074347702","295.11895218","276.07785017",336.098979538,3.61,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88128",{"$error":"#N/A"},"Cinnoline, 4-[2-(3-nitrophenyl)ethenyl]-","4-(m-nitrostyryl)cinnoline","60246-14-2",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=CC(C=CC2=C3C=CC=CC3=NN=C2)=C1",false,"kemimarket","ACOHLVVMLNSRSQ-UHFFFAOYSA-N","InChI=1S/C16H11N3O2/c20-19(21)14-5-3-4-12(10-14)8-9-13-11-17-18-16-7-2-1-6-15(13)16/h1-11H","[O-][N+](=O)c1cccc(c1)C=Cc1cnnc2c1cccc2","ACOHLVVMLNSRSQ-UHFFFAOYSA-N","InChI=1S/C16H11N3O2/c20-19(21)14-5-3-4-12(10-14)8-9-13-11-17-18-16-7-2-1-6-15(13)16/h1-11H","[O-][N+](=O)c1cccc(c1)C=Cc1cnnc2c1cccc2","C16H11N3O2",0,"277.085126622","278.092403074","300.074347702","295.11895218","276.07785017",336.098979538,3.61,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113414","113415","Benzenesulfonamide, 4-methyl-N-(4-nitrophenyl)-","N-(p-nitrophenyl)-p-toluenesulphonamide","734-25-8",{"$error":"#N/A"},"CC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(C=C1)[N+]([O-])=O;Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","ACOIHAFYVPPSOZ-UHFFFAOYSA-N","InChI=1S/C13H12N2O4S/c1-10-2-8-13(9-3-10)20(18,19)14-11-4-6-12(7-5-11)15(16)17/h2-9,14H,1H3","Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]","ACOIHAFYVPPSOZ-UHFFFAOYSA-N","InChI=1S/C13H12N2O4S/c1-10-2-8-13(9-3-10)20(18,19)14-11-4-6-12(7-5-11)15(16)17/h2-9,14H,1H3","Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]","C13H12N2O4S1",0,"292.051777614","293.059054066","315.040998694","310.085603172","291.044501162",351.06563053,3.044,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64473",{"$error":"#N/A"},"1,1,3,3,5,5,7,7,9,9,11,11-Dodecamethylhexasiloxane-1,11-diol","Dodecamethylhexasiloxane-1,11-diol","4029-00-9",{"$error":"#N/A"},"C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O",false,"stoffident;norman","ACOILBOPXXVUQP-UHFFFAOYSA-N","InChI=1S/C12H38O7Si6/c1-20(2,13)15-22(5,6)17-24(9,10)19-25(11,12)18-23(7,8)16-21(3,4)14/h13-14H,1-12H3","C[Si](O[Si](O[Si](O)(C)C)(C)C)(O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)C","ACOILBOPXXVUQP-UHFFFAOYSA-N","InChI=1S/C12H38O7Si6/c1-20(2,13)15-22(5,6)17-24(9,10)19-25(11,12)18-23(7,8)16-21(3,4)14/h13-14H,1-12H3","C[Si](O[Si](O[Si](O)(C)C)(C)C)(O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)C","C12H38O7Si6",0,"462.123312496","463.130588948","485.112533576","480.157138054","461.116036044",521.137165412,5.822,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59677","59678","Urea, N'-(4-ethoxyphenyl)-N,N-dimethyl-","3-(4-ethoxyphenyl)-1,1-dimethylurea","36503-55-6",{"$error":"#N/A"},"CCOC1=CC=C(NC(=O)N(C)C)C=C1;CCOc1ccc(NC(=O)N(C)C)cc1",false,"kemimarket;reach_annex_iii","ACOZWFISMVUEHN-UHFFFAOYSA-N","InChI=1S/C11H16N2O2/c1-4-15-10-7-5-9(6-8-10)12-11(14)13(2)3/h5-8H,4H2,1-3H3,(H,12,14)","CCOc1ccc(cc1)NC(=O)N(C)C","ACOZWFISMVUEHN-UHFFFAOYSA-N","InChI=1S/C11H16N2O2/c1-4-15-10-7-5-9(6-8-10)12-11(14)13(2)3/h5-8H,4H2,1-3H3,(H,12,14)","CCOc1ccc(cc1)NC(=O)N(C)C","C11H16N2O2",0,"208.121177772","209.128454224","231.110398852","226.15500333","207.11390132",267.135030688,1.396,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1540","123379","Sodium 6-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-5-hydroxynaphthalene-1-sulphonate","6-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-5-hydroxynaphthalene-1-sulphonic acid","10132-98-6","83784-14-9","[Na+].Oc1c(Cl)cc(cc1N\\N=C\\2C=Cc3c(cccc3[S]([O-])(=O)=O)C2=O)[N+]([O-])=O;Oc1c(Cl)cc(cc1N\\N=C\\2C=Cc3c(cccc3[S](O)(=O)=O)C2=O)[N+]([O-])=O",false,"reach_annex_iii","ACPNQIZZSQIQDK-UHFFFAOYSA-N","InChI=1S/C16H10ClN3O7S/c17-11-6-8(20(23)24)7-13(16(11)22)19-18-12-5-4-9-10(15(12)21)2-1-3-14(9)28(25,26)27/h1-7,12,22H,(H,25,26,27)","O=C1C(N=Nc2cc(cc(c2O)Cl)[N+](=O)[O-])C=Cc2c1cccc2S(=O)(=O)O","ACPNQIZZSQIQDK-VHEBQXMUSA-N","InChI=1S/C16H10ClN3O7S/c17-11-6-8(20(23)24)7-13(16(11)22)19-18-12-5-4-9-10(15(12)21)2-1-3-14(9)28(25,26)27/h1-7,12,22H,(H,25,26,27)/b19-18+","O=C1C(/N=N/c2cc(cc(c2O)Cl)[N+](=O)[O-])C=Cc2c1cccc2S(=O)(=O)O","C16H10Cl1N3O7S1",0,"422.99279813","424.000074582","445.98201921","441.026623688","421.985521678",482.006651046,2.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13339","13340","SP600125","Anthra[1,9-cd]pyrazol-6(2H)-one","129-56-6",{"$error":"#N/A"},"O=C1C2=C3C(NN=C3C3=CC=CC=C13)=CC=C2;O=C1c2ccccc2c3n[nH]c4cccc1c34",false,"kemimarket;reach_annex_iii","ACPOUJIDANTYHO-UHFFFAOYSA-N","InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)","O=c1c2ccccc2c2c3c1cccc3[nH]n2","ACPOUJIDANTYHO-UHFFFAOYSA-N","InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)","O=c1c2ccccc2c2c3c1cccc3[nH]n2","C14H8N2O1",0,"220.063662896","221.070939348","243.052883976","238.097488454","219.056386444",279.077515812,3.821,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91087",{"$error":"#N/A"},"Sodium 4-acetylbenzenesulphonate",{"$error":"#N/A"},"61827-67-6",{"$error":"#N/A"},"[Na+].CC(=O)c1ccc(cc1)[S]([O-])(=O)=O",false,"reach_annex_iii","ACPXHHDRVABPNY-UHFFFAOYSA-N","InChI=1S/C8H8O4S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H,10,11,12)","CC(=O)c1ccc(cc1)S(=O)(=O)O","ACPXHHDRVABPNY-UHFFFAOYSA-N","InChI=1S/C8H8O4S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H,10,11,12)","CC(=O)c1ccc(cc1)S(=O)(=O)O","C8H8O4S1",0,"200.014329466","201.021605918","223.003550546","218.048155024","199.007053014",259.028182382,0.493,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144612",{"$error":"#N/A"},"metabolite CGA 50267 of S-Metolachlor",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CCc1cccc(C)c1NC(C)C(O)=O",false,"norman","ACQCQKSFTBFYDO-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-10-7-5-6-8(2)11(10)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)","CCc1cccc(c1NC(C(=O)O)C)C","ACQCQKSFTBFYDO-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-10-7-5-6-8(2)11(10)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)","CCc1cccc(c1NC(C(=O)O)C)C","C12H17N1O2",0,"207.125928794","208.133205246","230.115149874","225.159754352","206.118652342",266.13978171,2.492,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122094",{"$error":"#N/A"},"N-(2-Ethyl-6-methylphenyl)-L-alanine",{"$error":"#N/A"},"82508-03-0",{"$error":"#N/A"},"CCC1=CC=CC(C)=C1N[C@@H](C)C(O)=O",false,"stoffident","ACQCQKSFTBFYDO-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-10-7-5-6-8(2)11(10)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)","CCc1cccc(c1NC(C(=O)O)C)C","ACQCQKSFTBFYDO-VIFPVBQESA-N","InChI=1S/C12H17NO2/c1-4-10-7-5-6-8(2)11(10)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)/t9-/m0/s1","CCc1cccc(c1N[C@H](C(=O)O)C)C","C12H17N1O2",0,"207.125928794","208.133205246","230.115149874","225.159754352","206.118652342",266.13978171,2.492,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55789",{"$error":"#N/A"},"ethyl 2-hydroxy-3-methylbut-3-enoate",{"$error":"#N/A"},"33537-17-6",{"$error":"#N/A"},"CCOC(=O)C(O)C(C)=C",false,"norman","ACQFOMVLRAEQCK-UHFFFAOYSA-N","InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h6,8H,2,4H2,1,3H3","CCOC(=O)C(C(=C)C)O","ACQFOMVLRAEQCK-UHFFFAOYSA-N","InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h6,8H,2,4H2,1,3H3","CCOC(=O)C(C(=C)C)O","C7H12O3",0,"144.078644244","145.085920696","167.067865324","162.112469802","143.071367792",203.09249716,-0.042,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144048","144450","3,5-dideoxy-1,2-O-[1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene]pentitol","PRP_M358b|CID 91079068|1-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-2-ol","NOCAS_891628",{"$error":"#N/A"},"CC(O)CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1",false,"massbankeusp;norman","ACQHZORIRZCPLG-UHFFFAOYSA-N","InChI=1S/C15H17Cl2N3O3/c1-10(21)4-12-6-22-15(23-12,7-20-9-18-8-19-20)13-3-2-11(16)5-14(13)17/h2-3,5,8-10,12,21H,4,6-7H2,1H3","CC(CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)O","ACQHZORIRZCPLG-UHFFFAOYSA-N","InChI=1S/C15H17Cl2N3O3/c1-10(21)4-12-6-22-15(23-12,7-20-9-18-8-19-20)13-3-2-11(16)5-14(13)17/h2-3,5,8-10,12,21H,4,6-7H2,1H3","CC(CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)O","C15H17Cl2N3O3",0,"357.064696854","358.071973306","380.053917934","375.098522412","356.057420402",416.07854977,2.177,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139419",{"$error":"#N/A"},"Ethylene bis(dibromoacetate)",{"$error":"#N/A"},"94159-38-3",{"$error":"#N/A"},"BrC(Br)C(=O)OCCOC(=O)C(Br)Br",false,"kemimarket","ACQRIFFFFMCDGX-UHFFFAOYSA-N","InChI=1S/C6H6Br4O4/c7-3(8)5(11)13-1-2-14-6(12)4(9)10/h3-4H,1-2H2","BrC(C(=O)OCCOC(=O)C(Br)Br)Br","ACQRIFFFFMCDGX-UHFFFAOYSA-N","InChI=1S/C6H6Br4O4/c7-3(8)5(11)13-1-2-14-6(12)4(9)10/h3-4H,1-2H2","BrC(C(=O)OCCOC(=O)C(Br)Br)Br","C6H6Br4O4",0,"457.699960272","458.707236724","480.689181352","475.73378583","456.69268382",516.713813188,2.926,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51903","51904","2-Chloro-6-methylnicotinic acid","2-chloro-6-methylnicotinic acid","30529-70-5",{"$error":"#N/A"},"CC1=NC(Cl)=C(C=C1)C(O)=O;Cc1ccc(C([O-])=O)c(Cl)n1",false,"kemimarket;reach_annex_iii","ACQXHCHKMFYDPM-UHFFFAOYSA-N","InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)","Cc1ccc(c(n1)Cl)C(=O)O","ACQXHCHKMFYDPM-UHFFFAOYSA-N","InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)","Cc1ccc(c(n1)Cl)C(=O)O","C7H6Cl1N1O2",0,"171.008706152","172.015982604","193.997927232","189.04253171","170.0014297",230.022559068,1.411,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51117","51118","3,9-dimethyl-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane 3,9-dioxide","2,4,8,10-Tetraoxa-3,9-diphosphaspiro[5.5]undecane, 3,9-dimethyl-, 3,9-dioxide","3001-98-7",{"$error":"#N/A"},"C[P]1(=O)OCC2(CO1)CO[P](C)(=O)OC2;CP1(=O)OCC2(CO1)COP(C)(=O)OC2",false,"reach_annex_iii;kemimarket","ACRCGKKNPOZIPG-UHFFFAOYSA-N","InChI=1S/C7H14O6P2/c1-14(8)10-3-7(4-11-14)5-12-15(2,9)13-6-7/h3-6H2,1-2H3","CP1(=O)OCC2(CO1)COP(=O)(OC2)C","ACRCGKKNPOZIPG-UHFFFAOYSA-N","InChI=1S/C7H14O6P2/c1-14(8)10-3-7(4-11-14)5-12-15(2,9)13-6-7/h3-6H2,1-2H3","CP1(=O)OCC2(CO1)COP(=O)(OC2)C","C7H14O6P2",0,"256.026561148","257.0338376","279.015782228","274.060386706","255.019284696",315.040414064,-0.854,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34380","77916","2-(isopropyl)-5-methylcyclohexen-1-yl acetate","(R)-2-(isopropyl)-5-methylcyclohexen-1-yl acetate","20144-45-0","53771-94-1","CC1CCC(=C(C1)OC(C)=O)C(C)C",false,"reach_annex_iii","ACRDFOPYQAGNPS-UHFFFAOYSA-N","InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9H,5-7H2,1-4H3","CC1CCC(=C(C1)OC(=O)C)C(C)C","ACRDFOPYQAGNPS-UHFFFAOYSA-N","InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9H,5-7H2,1-4H3","CC1CCC(=C(C1)OC(=O)C)C(C)C","C12H20O2",0,"196.14632988","197.153606332","219.13555096","214.180155438","195.139053428",255.160182796,2.947,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["24288","24289;24290","Ivabradine","ivabradine","155974-00-8",{"$error":"#N/A"},"COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1;COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC;COc1cc2CCN(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC",false,"stoffident;swisspharma;norman;cp_cat","ACRHBAYQBXXRTO-UHFFFAOYSA-N","InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3","COc1cc2CC(c2cc1OC)CN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C","ACRHBAYQBXXRTO-OAQYLSRUSA-N","InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1","COc1cc2C[C@@H](c2cc1OC)CN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C","C27H36N2O5",0,"468.262422272","469.269698724","491.251643352","486.29624783","467.25514582",527.276275188,2.414,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["11798",{"$error":"#N/A"},"2,5-Dimethoxy-4-Chloroamfetamine (DOC)",{"$error":"#N/A"},"123431-31-2",{"$error":"#N/A"},"COc1cc(CC(C)N)c(OC)cc1Cl",false,"norman","ACRITBNCBMTINK-UHFFFAOYSA-N","InChI=1S/C11H16ClNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3","COc1cc(Cl)c(cc1CC(N)C)OC","ACRITBNCBMTINK-UHFFFAOYSA-N","InChI=1S/C11H16ClNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3","COc1cc(Cl)c(cc1CC(N)C)OC","C11H16Cl1N1O2",0,"229.086956472","230.094232924","252.076177552","247.12078203","228.07968002",288.100809388,2.214,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41052","41053","Ethirimol","ethirimol","23947-60-6",{"$error":"#N/A"},"CCCCC1=C(C)NC(=NC1=O)NCC;CCCCC1=C(NC(=NC1=O)NCC)C",false,"reach_annex_iii;cp_cat;efsa","ACRJJMIRPWGXPC-UHFFFAOYSA-N","InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h9H,4-7H2,1-3H3,(H,12,14,15)","CCCCC1C(=NC(=NC1=O)NCC)C","ACRJJMIRPWGXPC-UHFFFAOYSA-N","InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h9H,4-7H2,1-3H3,(H,12,14,15)","CCCCC1C(=NC(=NC1=O)NCC)C","C11H19N3O1",0,"209.152812258","210.16008871","232.142033338","227.186637816","208.145535806",268.166665174,1.672,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86953",{"$error":"#N/A"},"2-[4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)phenyl]propionic acid",{"$error":"#N/A"},"59430-61-4",{"$error":"#N/A"},"CC(C(O)=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O",false,"reach_annex_iii","ACRMAHMDLNNSNK-UHFFFAOYSA-N","InChI=1S/C17H13NO4/c1-10(17(21)22)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h2-10H,1H3,(H,21,22)","CC(c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)C(=O)O","ACRMAHMDLNNSNK-UHFFFAOYSA-N","InChI=1S/C17H13NO4/c1-10(17(21)22)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h2-10H,1H3,(H,21,22)","CC(c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)C(=O)O","C17H13N1O4",0,"295.084457906","296.091734358","318.073678986","313.118283464","294.077181454",354.098310822,2.341,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138895","144625","(E)-hept-2-enyl isovalerate","Hept-2-enyl isovalerate","94109-97-4",{"$error":"#N/A"},"CCCC/C=C/COC(=O)CC(C)C;CCCC\\C=C\\COC(=O)CC(C)C",false,"reach_annex_iii;efsa","ACRNCNWXWBBKGP-UHFFFAOYSA-N","InChI=1S/C12H22O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3","CCCCC=CCOC(=O)CC(C)C","ACRNCNWXWBBKGP-BQYQJAHWSA-N","InChI=1S/C12H22O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+","CCCC/C=C/COC(=O)CC(C)C","C12H22O2",0,"198.161979944","199.169256396","221.151201024","216.195805502","197.154703492",257.17583286,4.312,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84019","84020","8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-et","MONOMETHYLTIN TRIS(2-ETHYLHEXYL MERCAPTOACETATE);Methyltin tris(2-ethylhexyl mercaptoacetate)","57583-34-3",{"$error":"#N/A"},"C[Sn](|[S]CC(=O)OCC(CC)CCCC)(|[S]CC(=O)OCC(CC)CCCC)|[S]CC(=O)OCC(CC)CCCC;CCCCC(CC)COC(=O)CS[Sn](C)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC",false,"cp_cat;oecd_hpv;kemimarket","ACRNSUGLVQJCOM-UHFFFAOYSA-K","InChI=1S/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3","CCCCC(COC(=O)CS[Sn](SCC(=O)OCC(CCCC)CC)(SCC(=O)OCC(CCCC)CC)C)CC","ACRNSUGLVQJCOM-UHFFFAOYSA-K","InChI=1S/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3","CCCCC(COC(=O)CS[Sn](SCC(=O)OCC(CCCC)CC)(SCC(=O)OCC(CCCC)CC)C)CC","C31H60O6S3Sn1",0,"744.25739653","745.264672982","767.24661761","762.291222088","743.250120078",803.271249446,11.253," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"heat stabilizer = 1","heat stabilizer = 1","manufacturing = 4; plastics = 4; food_contact = 3; consumer_use = 2; process_regulator = 2; rubber = 2; stabilizer = 2; building_material = 1; fuel = 1; heat_stabilizer = 1; industrial_manufacturing_ACToRUseDB = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 4; ACToR Assays and Lists = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 2; SPIN NACE = 2; ACToR UseDB = 1; Dow Chemical Company = 1; KemI = 1; SPIN UC62 = 1"]
["32133",{"$error":"#N/A"},"1,2,3,4,5-Pentabromo-6-phenoxybenzene",{"$error":"#N/A"},"189084-65-9",{"$error":"#N/A"},"BrC1=C(Br)C(Br)=C(OC2=CC=CC=C2)C(Br)=C1Br",false,"nistsrm2585","ACRQLFSHISNWRY-UHFFFAOYSA-N","InChI=1S/C12H5Br5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H","Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br","ACRQLFSHISNWRY-UHFFFAOYSA-N","InChI=1S/C12H5Br5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H","Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br","C12H5Br5O1",0,"559.62572928","560.633005732","582.61495036","577.659554838","558.618452828",618.639582196,7.493,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96338","96339","Benzenepropanenitrile","3-phenylpropiononitrile","645-59-0",{"$error":"#N/A"},"N#CCCC1=CC=CC=C1;N#CCCc1ccccc1",false,"kemimarket;mzclouddb;reach_annex_iii","ACRWYXSKEHUQDB-UHFFFAOYSA-N","InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2","N#CCCc1ccccc1","ACRWYXSKEHUQDB-UHFFFAOYSA-N","InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2","N#CCCc1ccccc1","C9H9N1",0,"131.073499298","132.08077575","154.062720378","149.107324856","130.066222846",190.087352214,1.729,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78526",{"$error":"#N/A"},"Methanol, tribromo-",{"$error":"#N/A"},"5405-30-1",{"$error":"#N/A"},"OC(Br)(Br)Br",false,"cp_cat","ACRXLLXANWELLX-UHFFFAOYSA-N","InChI=1S/CHBr3O/c2-1(3,4)5/h5H","OC(Br)(Br)Br","ACRXLLXANWELLX-UHFFFAOYSA-N","InChI=1S/CHBr3O/c2-1(3,4)5/h5H","OC(Br)(Br)Br","C1H1Br3O1",0,"265.757753352","266.765029804","288.746974432","283.79157891","264.7504769",324.771606268,2.178,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["21910",{"$error":"#N/A"},"Dihydrocortisol",{"$error":"#N/A"},"1482-50-4",{"$error":"#N/A"},"C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23",false,"cp_cat","ACSFOIGNUQUIGE-UHFFFAOYSA-N","InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3","OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2C1(C)CCC(=O)C2","ACSFOIGNUQUIGE-AIPUTVCKSA-N","InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1","OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2","C21H32O5",0,"364.224974124","365.232250576","387.214195204","382.258799682","363.217697672",423.23882704,1.416,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4416","4417;4418;38966","Clodronate","Clodronic acid;clodronic acid;disodium dihydrogen (dichloromethylene)diphosphonate","10596-23-3","22560-50-5","O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O;OP(O)(=O)C(Cl)(Cl)P(O)(O)=O;[Na+].[Na+].O[P]([O-])(=O)C(Cl)(Cl)[P](O)([O-])=O",false,"reach_annex_iii;cp_cat;kemimarket;stoffident;swisspharma;t3db;norman","ACSIXWWBWUQEHA-UHFFFAOYSA-N","InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)","ClC(P(=O)(O)O)(P(=O)(O)O)Cl","ACSIXWWBWUQEHA-UHFFFAOYSA-N","InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)","ClC(P(=O)(O)O)(P(=O)(O)O)Cl","C1H4Cl2O6P2",0,"243.886016248","244.8932927","266.875237328","261.919841806","242.878739796",302.899869164,-2.405,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 7; anticancer = 1; antihypocalcemic = 1; bisphosphonate = 1; bone_density_conservation = 1; drug_ACToRUseDB = 1; osteoporosis_prophylactic = 1","Drugbank = 5; ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["60338",{"$error":"#N/A"},"N-(2-ethylhexyl)benzenesulphonamide",{"$error":"#N/A"},"36997-29-2",{"$error":"#N/A"},"CCCCC(CC)CN[S](=O)(=O)c1ccccc1",false,"reach_annex_iii","ACSJOJBMNBXQTG-UHFFFAOYSA-N","InChI=1S/C14H23NO2S/c1-3-5-9-13(4-2)12-15-18(16,17)14-10-7-6-8-11-14/h6-8,10-11,13,15H,3-5,9,12H2,1-2H3","CCCCC(CNS(=O)(=O)c1ccccc1)CC","ACSJOJBMNBXQTG-UHFFFAOYSA-N","InChI=1S/C14H23NO2S/c1-3-5-9-13(4-2)12-15-18(16,17)14-10-7-6-8-11-14/h6-8,10-11,13,15H,3-5,9,12H2,1-2H3","CCCCC(CNS(=O)(=O)c1ccccc1)CC","C14H23N1O2S1",0,"269.144949716","270.152226168","292.134170796","287.178775274","268.137673264",328.158802632,4.225,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98772",{"$error":"#N/A"},"Sodium 3,6,9,12-tetraoxapentacosyl sulphate",{"$error":"#N/A"},"66161-58-8",{"$error":"#N/A"},"[Na+].CCCCCCCCCCCCOCCOCCOCCOCCO[S]([O-])(=O)=O",false,"reach_annex_iii","ACSZGWVXTPNMNT-UHFFFAOYSA-N","InChI=1S/C20H42O8S/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-25-15-16-26-17-18-27-19-20-28-29(21,22)23/h2-20H2,1H3,(H,21,22,23)","CCCCCCCCCCCCOCCOCCOCCOCCOS(=O)(=O)O","ACSZGWVXTPNMNT-UHFFFAOYSA-N","InChI=1S/C20H42O8S/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-25-15-16-26-17-18-27-19-20-28-29(21,22)23/h2-20H2,1H3,(H,21,22,23)","CCCCCCCCCCCCOCCOCCOCCOCCOS(=O)(=O)O","C20H42O8S1",0,"442.260039034","443.267315486","465.249260114","460.293864592","441.252762582",501.27389195,3.346,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["143646",{"$error":"#N/A"},"Silane, chlorotripropyl-",{"$error":"#N/A"},"995-25-5",{"$error":"#N/A"},"CCC[Si](Cl)(CCC)CCC",false,"kemimarket","ACTAPAGNZPZLEF-UHFFFAOYSA-N","InChI=1S/C9H21ClSi/c1-4-7-11(10,8-5-2)9-6-3/h4-9H2,1-3H3","CCC[Si](CCC)(CCC)Cl","ACTAPAGNZPZLEF-UHFFFAOYSA-N","InChI=1S/C9H21ClSi/c1-4-7-11(10,8-5-2)9-6-3/h4-9H2,1-3H3","CCC[Si](CCC)(CCC)Cl","C9H21Cl1Si1",0,"192.110104872","193.117381324","215.099325952","210.14393043","191.10282842",251.123957788,4.244,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51578","51579","coenzyme Q-10","UBIQUINONE;Coenzyme Q-10;Ubidecarenone","303-98-0",{"$error":"#N/A"},"COC1=C(OC)C(=O)C(=C(C)C1=O)C\\C=C(C)\\CC\\C=C(C)\\CC\\C=C(C)\\CC\\C=C(C)\\CC\\C=C(C)\\CC\\C=C(C)\\CC\\C=C(C)\\CC\\C=C(C)\\CC\\C=C(C)\\CCC=C(C)C;COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O",false,"norman;reach_annex_iii;cp_cat;eucosmetics;kemimarket","ACTIUHUUMQJHFO-UHFFFAOYSA-N","InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3","COC1=C(OC)C(=O)C(=C(C1=O)CC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C)C)C)C","ACTIUHUUMQJHFO-UPTCCGCDSA-N","InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+","COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)\\C)\\C)\\C)\\C)\\C)\\C)\\C)C","C59H90O4",0,"862.68391136","863.691187812","885.67313244","880.717736918","861.676634908",921.697764276,18.454,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antioxidant = 6","antioxidant = 3; skinconditioning = 3","drug = 7; food = 4; human_metabolite = 4; personal_care = 4; cosmetics = 2; drug_ACToRUseDB = 2; chemical = 1; detected = 1; health = 1; industrial_manufacturing_ACToRUseDB = 1; manufacturing = 1; orphan = 1; personal_care_ACToRUseDB = 1; sunscreen = 1","ACToR Assays and Lists = 18; ACToR UseDB = 4; SPIN NACE = 1; SPIN UC62 = 1"]
["120444","120445","Spiramycin",{"$error":"#N/A"},"8025-81-8",{"$error":"#N/A"},"CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC2CCC(C(C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C;O=CC[C@@H]4[C@H](OC2OC(C(OC1OC(C)C(O)C(O)(C)C1)C(N(C)C)C2O)C)[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](OC3OC(C)C(N(C)C)CC3)[C@H](C)C4",false,"cp_cat;norman","ACTOXUHEUCPTEW-UHFFFAOYSA-N","InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3","O=CCC1CC(C)C(C=CC=CCC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C","ACTOXUHEUCPTEW-BTKFSUNJSA-N","InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1","O=CC[C@H]1C[C@@H](C)[C@H](C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C\t|t:49,51|","C43H74N2O14",0,"842.514005068","843.52128152","865.503226148","860.547830626","841.506728616",901.527857984,1.929,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42696",{"$error":"#N/A"},"demycarosylturimycin H","Spiramycin I","24916-50-5",{"$error":"#N/A"},"CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O[C@@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C",false,"itnantibiotic;massbankref;mzclouddb;stoffident","ACTOXUHEUCPTEW-UHFFFAOYSA-N","InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3","O=CCC1CC(C)C(C=CC=CCC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C","ACTOXUHEUCPTEW-KXWHMLDXSA-N","InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1","O=CC[C@H]1C[C@@H](C)[C@H](C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@H]1C[C@@](C)(O)[C@H]([C@@H](O1)C)O)OC)O)C)O[C@@H]1CC[C@@H]([C@H](O1)C)N(C)C\t|t:49,51|","C43H74N2O14",0,"842.514005068","843.52128152","865.503226148","860.547830626","841.506728616",901.527857984,1.929,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106210",{"$error":"#N/A"},"Spiramycin, hexanedioate (1:1) (salt)",{"$error":"#N/A"},"68880-55-7",{"$error":"#N/A"},"CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C.OC(=O)CCCCC(O)=O",true,"cp_cat","ACTOXUHEUCPTEW-UHFFFAOYSA-N","InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3","O=CCC1CC(C)C(C=CC=CCC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C","ACTOXUHEUCPTEW-RMUSUSJMSA-N","InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34?,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1","O=CC[C@H]1C[C@@H](C)[C@H](C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@H]1C[C@@](C)(O)[C@H]([C@@H](O1)C)O)OC)O)C)OC1CC[C@@H]([C@H](O1)C)N(C)C\t|t:49,51|","C43H74N2O14",0,"842.514005068","843.52128152","865.503226148","860.547830626","841.506728616",901.527857984,1.929,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42695",{"$error":"#N/A"},"demycarosylturimycin H","Spiramycin I","24916-50-5",{"$error":"#N/A"},"CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C",false,"cp_cat","ACTOXUHEUCPTEW-UHFFFAOYSA-N","InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3","O=CCC1CC(C)C(C=CC=CCC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C","ACTOXUHEUCPTEW-SQVNBSCLSA-N","InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1","O=CC[C@H]1C[C@@H](C)[C@H](C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@H]1C[C@@](C)(O)[C@H]([C@@H](O1)C)O)OC)O)C)O[C@H]1CC[C@@H]([C@@H](O1)C)N(C)C\t|t:49,51|","C43H74N2O14",0,"842.514005068","843.52128152","865.503226148","860.547830626","841.506728616",901.527857984,1.929,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66035",{"$error":"#N/A"},"Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl cinnamate",{"$error":"#N/A"},"41755-67-3",{"$error":"#N/A"},"CC1(C)C2CCC1(C)C(C2)OC(=O)\\C=C\\c3ccccc3",false,"reach_annex_iii","ACTRLDZRLKIJEH-UHFFFAOYSA-N","InChI=1S/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3","O=C(OC1CC2C(C1(C)CC2)(C)C)C=Cc1ccccc1","ACTRLDZRLKIJEH-MDZDMXLPSA-N","InChI=1S/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/b10-9+","O=C(OC1CC2C(C1(C)CC2)(C)C)/C=C/c1ccccc1","C19H24O2",0,"284.177630008","285.18490646","307.166851088","302.211455566","283.170353556",343.191482924,5.463,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41403","41404;51755;97858","2,3-Dimercaptobutanedioic acid","2,3-dimercaptosuccinic acid;Dimercaptobernsteinsäure DMSA;Succimer;Technetium Tc 99m Dimercaptosuccinic Acid","2418-14-6","304-55-2;65438-08-6","OC(=O)C(S)C(S)C(O)=O;[99Tc].OC(=O)C(S)C(S)C(O)=O",false,"stoffident;norman;reach_annex_iii;cp_cat","ACTRVOBWPAIOHC-UHFFFAOYSA-N","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)","SC(C(C(=O)O)S)C(=O)O","ACTRVOBWPAIOHC-UHFFFAOYSA-N","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)","SC(C(C(=O)O)S)C(=O)O","C4H6O4S2",0,"181.970750132","182.978026584","204.959971212","200.00457569","180.96347368",240.984603048,-0.342,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51754",{"$error":"#N/A"},"Succimer",{"$error":"#N/A"},"304-55-2",{"$error":"#N/A"},"OC(=O)[C@@H](S)[C@@H](S)C(O)=O",false,"dntscreen;kemimarket","ACTRVOBWPAIOHC-UHFFFAOYSA-N","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)","SC(C(C(=O)O)S)C(=O)O","ACTRVOBWPAIOHC-XIXRPRMCSA-N","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+","S[C@H]([C@@H](C(=O)O)S)C(=O)O","C4H6O4S2",0,"181.970750132","182.978026584","204.959971212","200.00457569","180.96347368",240.984603048,-0.342,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 8; antidote = 1; chelator = 1; drug_ACToRUseDB = 1; inactive_ingredient = 1; orphan = 1","ACToR Assays and Lists = 6; Drugbank = 2; ACToR UseDB = 1"]
["116226",{"$error":"#N/A"},"2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-methylacetamide","Acetamide, 2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-methyl-","76199-85-4",{"$error":"#N/A"},"CNC(=O)C(\\C#N)=c1/[nH]c(=C2C(=O)NC(=O)NC2=O)c2ccccc12",false,"norman","ACUPDOXCXXCPIX-UHFFFAOYSA-N","InChI=1S/C16H11N5O4/c1-18-13(22)9(6-17)11-7-4-2-3-5-8(7)12(19-11)10-14(23)20-16(25)21-15(10)24/h2-5,19H,1H3,(H,18,22)(H2,20,21,23,24,25)","N#CC(=c1[nH]c(=C2C(=O)NC(=O)NC2=O)c2c1cccc2)C(=O)NC","ACUPDOXCXXCPIX-UHFFFAOYSA-N","InChI=1S/C16H11N5O4/c1-18-13(22)9(6-17)11-7-4-2-3-5-8(7)12(19-11)10-14(23)20-16(25)21-15(10)24/h2-5,19H,1H3,(H,18,22)(H2,20,21,23,24,25)","N#CC(=c1[nH]c(=C2C(=O)NC(=O)NC2=O)c2c1cccc2)C(=O)NC","C16H11N5O4",0,"337.081103882","338.088380334","360.070324962","355.11492944","336.07382743",396.094956798,0.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 3; plastics = 2; colorant = 1; rubber = 1","SPIN NACE = 2; KemI = 1; SPIN Industrial sector = 1"]
["10740",{"$error":"#N/A"},"TECHNETIUM (99M Tc) BICISATE",{"$error":"#N/A"},"121281-41-2",{"$error":"#N/A"},"CCOC(=O)[C@@H]1C[S-]|[99Tc+4]|2|3(|[S-]C[C@H]([N-]|2CC[NH+]1|3)C(=O)OCC)=O",false,"cp_cat","ACUXIVSBRXPAKN-FCHARDOESA-L","InChI=1S/C12H22N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,19-20H,3-8H2,1-2H3;;/q-2;;+7/p-2/i;;1+1","CCOC(=O)C1CS[99Tc+4]23(=O)[N-]1CCN3C(CS2)C(=O)OCC","ACUXIVSBRXPAKN-DLGXYJAYSA-L","InChI=1S/C12H22N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,19-20H,3-8H2,1-2H3;;/q-2;;+7/p-2/t9-,10-;;/m0../s1/i;;1+1","CCOC(=O)[C@@H]1CS[99Tc+4]23(=O)[N-]1CCN3[C@@H](CS2)C(=O)OCC","C12H20N2O5S2Tc1",3,"433.9886","434.995876","456.977818","452.022423","432.981324",493.002451,2.499," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7058",{"$error":"#N/A"},"Decan-2-ol","decan-2-ol","1120-06-5",{"$error":"#N/A"},"CCCCCCCCC(C)O",false,"reach_annex_iii;cp_cat","ACUZDYFTRHEKOS-UHFFFAOYSA-N","InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3","CCCCCCCCC(O)C","ACUZDYFTRHEKOS-UHFFFAOYSA-N","InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3","CCCCCCCCC(O)C","C10H22O1",0,"158.167065324","159.174341776","181.156286404","176.200890882","157.159788872",217.18091824,4.156,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133014",{"$error":"#N/A"},"Hexanedioic acid, oxiranylmethyl ester",{"$error":"#N/A"},"90604-97-0",{"$error":"#N/A"},"OC(=O)CCCCC(=O)OCC1CO1",false,"reach_annex_iii","ACVCIJWFRHNPBF-UHFFFAOYSA-N","InChI=1S/C9H14O5/c10-8(11)3-1-2-4-9(12)14-6-7-5-13-7/h7H,1-6H2,(H,10,11)","OC(=O)CCCCC(=O)OCC1CO1","ACVCIJWFRHNPBF-UHFFFAOYSA-N","InChI=1S/C9H14O5/c10-8(11)3-1-2-4-9(12)14-6-7-5-13-7/h7H,1-6H2,(H,10,11)","OC(=O)CCCCC(=O)OCC1CO1","C9H14O5",0,"202.084123548","203.0914","225.073344628","220.117949106","201.076847096",261.097976464,-0.036,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77104",{"$error":"#N/A"},"Cyclohexyl 2-isobutyl phthalate",{"$error":"#N/A"},"5334-09-8",{"$error":"#N/A"},"CC(C)COC(=O)C1=C(C=CC=C1)C(=O)OC1CCCCC1",false,"mzclouddb","ACVHLWLOORYJEE-UHFFFAOYSA-N","InChI=1S/C18H24O4/c1-13(2)12-21-17(19)15-10-6-7-11-16(15)18(20)22-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3","CC(COC(=O)c1ccccc1C(=O)OC1CCCCC1)C","ACVHLWLOORYJEE-UHFFFAOYSA-N","InChI=1S/C18H24O4/c1-13(2)12-21-17(19)15-10-6-7-11-16(15)18(20)22-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3","CC(COC(=O)c1ccccc1C(=O)OC1CCCCC1)C","C18H24O4",0,"304.167459248","305.1747357","327.156680328","322.201284806","303.160182796",363.181312164,4.8,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135643","135644","POLYFLGSID_881021","1,1'-[oxybis[(isopropylene)oxy]]bis[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12, 13,13,13-icosafluoro-12-(trifluoromethyl)tridecan-2-ol (EINECS)","93776-04-6",{"$error":"#N/A"},"CC(COCC(C)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F;CC(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)C(F)(F)F)COCC(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)C(F)(F)F)C",false,"pfastrier;sfishfluoro;norman","ACVJGNXQTVSKDY-UHFFFAOYSA-N","InChI=1S/C34H24F46O5/c1-9(84-7-11(81)3-13(35,36)17(41,42)21(49,50)25(57,58)29(65,66)27(61,62)23(53,54)19(45,46)15(39,31(69,70)71)32(72,73)74)5-83-6-10(2)85-8-12(82)4-14(37,38)18(43,44)22(51,52)26(59,60)30(67,68)28(63,64)24(55,56)20(47,48)16(40,33(75,76)77)34(78,79)80/h9-12,81-82H,3-8H2,1-2H3","CC(COCC(OCC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C)OCC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O","ACVJGNXQTVSKDY-UHFFFAOYSA-N","InChI=1S/C34H24F46O5/c1-9(84-7-11(81)3-13(35,36)17(41,42)21(49,50)25(57,58)29(65,66)27(61,62)23(53,54)19(45,46)15(39,31(69,70)71)32(72,73)74)5-83-6-10(2)85-8-12(82)4-14(37,38)18(43,44)22(51,52)26(59,60)30(67,68)28(63,64)24(55,56)20(47,48)16(40,33(75,76)77)34(78,79)80/h9-12,81-82H,3-8H2,1-2H3","CC(COCC(OCC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C)OCC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O","C34H24F46O5",0,"1386.088921068","1387.09619752","1409.078142148","1404.122746626","1385.081644616",1445.102773984,20.676,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97814","97815;113409","?,2,2,6-tetramethylcyclohexene-1-butyraldehyde","CETONAL;a,2,2,6-tetramethylcyclohexene-1-butyraldehyde;2-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;4-(2,6,6-Trimethylcyclohexenyl)-2-methylbutanal;a,2,6,6-tetramethyl-2-cyclohexene-1-butyraldehyde","65405-84-7","73398-85-3","CC(CCC=O)C1C(=CCCC1(C)C)C;CC(CCC=O)C1C(C)=CCCC1(C)C",false,"cosing;cp_cat;norman;efsa","ACVNYUMGXUDACR-UHFFFAOYSA-N","InChI=1S/C14H24O/c1-11-7-5-9-14(3,4)13(11)12(2)8-6-10-15/h7,10,12-13H,5-6,8-9H2,1-4H3","O=CCCC(C1C(=CCCC1(C)C)C)C","ACVNYUMGXUDACR-UHFFFAOYSA-N","InChI=1S/C14H24O/c1-11-7-5-9-14(3,4)13(11)12(2)8-6-10-15/h7,10,12-13H,5-6,8-9H2,1-4H3","O=CCCC(C1C(=CCCC1(C)C)C)C","C14H24O1",0,"208.182715388","209.18999184","231.171936468","226.216540946","207.175438936",267.196568304,5.333,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100073",{"$error":"#N/A"},"5-Ethoxy-1,2,4-thiadiazole-3-carboxylic acid",{"$error":"#N/A"},"67472-43-9",{"$error":"#N/A"},"CCOC1=NC(=NS1)C(=O)O",false,"efsa","ACVXWOLXADMINA-UHFFFAOYSA-N","InChI=1S/C5H6N2O3S/c1-2-10-5-6-3(4(8)9)7-11-5/h2H2,1H3,(H,8,9)","CCOc1nc(ns1)C(=O)O","ACVXWOLXADMINA-UHFFFAOYSA-N","InChI=1S/C5H6N2O3S/c1-2-10-5-6-3(4(8)9)7-11-5/h2H2,1H3,(H,8,9)","CCOc1nc(ns1)C(=O)O","C5H6N2O3S1",0,"174.009912802","175.017189254","196.999133882","192.04373836","173.00263635",233.023765718,0.412,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40631",{"$error":"#N/A"},"5-methylthioribose",{"$error":"#N/A"},"23656-67-9",{"$error":"#N/A"},"CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O",false,"cp_cat","ACWASDPGAVYCNI-UHFFFAOYSA-N","InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3","CSCC(C(C(C=O)O)O)O","ACWASDPGAVYCNI-JKUQZMGJSA-N","InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1","CSC[C@H]([C@H]([C@H](C=O)O)O)O","C6H12O4S1",0,"180.045629594","181.052906046","203.034850674","198.079455152","179.038353142",239.05948251,-0.908,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114195",{"$error":"#N/A"},"3-chloro-L-tyrosine",{"$error":"#N/A"},"7423-93-0",{"$error":"#N/A"},"N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O",false,"reach_annex_iii;cp_cat","ACWBBAGYTKWBCD-UHFFFAOYSA-N","InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","OC(=O)C(Cc1ccc(c(c1)Cl)O)N","ACWBBAGYTKWBCD-ZETCQYMHSA-N","InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1","OC(=O)[C@H](Cc1ccc(c(c1)Cl)O)N","C9H10Cl1N1O3",0,"215.0349209","216.042197352","238.02414198","233.068746458","214.027644448",274.048773816,-1.163,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["17775",{"$error":"#N/A"},"Valsartan","(2S)-3-metil-2-[pentanoil-[[4-[2-(2H-tetrazolo-5-il)fenil]fenil]metil]amino]acido butanoico","137862-53-4",{"$error":"#N/A"},"CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@H](C(C)C)C(O)=O",false,"dntscreen;frenchlist;kemimarket;kwrsjerps;massbankref;normanews;normanpri;stoffident;swisspharma;tox21sl","ACWBQPMHZXGDFX-UHFFFAOYSA-N","InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)","CCCCC(=O)N(C(C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1","ACWBQPMHZXGDFX-JOCHJYFZSA-N","InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m1/s1","CCCCC(=O)N([C@@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1","C24H29N5O3",0,"435.227039838","436.23431629","458.216260918","453.260865396","434.219763386",494.240892754,5.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 15; food = 2; angiotensin = 1; antihypertensive = 1; discontinued = 1; drug_ACToRUseDB = 1; pediatric = 1; receptor_antagonist = 1","ACToR Assays and Lists = 15; Drugbank = 2; ACToR UseDB = 1"]
["17776","17777","Valsartan","(2S)-3-metil-2-[pentanoil-[[4-[2-(2H-tetrazolo-5-il)fenil]fenil]metil]amino]acido butanoico","137862-53-4",{"$error":"#N/A"},"CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O;CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O",false,"norman;reach_annex_iii;cp_cat","ACWBQPMHZXGDFX-UHFFFAOYSA-N","InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)","CCCCC(=O)N(C(C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1","ACWBQPMHZXGDFX-QFIPXVFZSA-N","InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1","CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1","C24H29N5O3",0,"435.227039838","436.23431629","458.216260918","453.260865396","434.219763386",494.240892754,5.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6755","71335","2-BUTENAL, 2-METHYL-","2-Methylcrotonaldehyde;(E)-2-methylbut-2-enal;2-Methyl-2-butenal","1115-11-3","497-03-0","C\\C=C(/C)C=O",false,"cp_cat;kemimarket;reach_annex_iii","ACWQBUSCFPJUPN-UHFFFAOYSA-N","InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3","CC=C(C=O)C","ACWQBUSCFPJUPN-HWKANZROSA-N","InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+","C/C=C(/C=O)\\C","C5H8O1",0,"84.057514876","85.064791328","107.046735956","102.091340434","83.050238424",143.071367792,0.998,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 2; consumer_use = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["71334",{"$error":"#N/A"},"2-Methylcrotonaldehyde","(E)-2-methylbut-2-enal;2-Methyl-2-butenal","497-03-0",{"$error":"#N/A"},"C[C@H]=C(C)C=O",false,"efsa","ACWQBUSCFPJUPN-UHFFFAOYSA-N","InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3","CC=C(C=O)C","ACWQBUSCFPJUPN-UHFFFAOYSA-N","InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3","CC=C(C=O)C","C5H8O1",0,"84.057514876","85.064791328","107.046735956","102.091340434","83.050238424",143.071367792,0.998,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112445",{"$error":"#N/A"},"1,1'-(1,9-dioxononane-1,9-diyl)bis(2-methylaziridine)",{"$error":"#N/A"},"72797-24-1",{"$error":"#N/A"},"CC1CN1C(=O)CCCCCCCC(=O)N2CC2C",false,"reach_annex_iii","ACWZISJYAYAEPT-UHFFFAOYSA-N","InChI=1S/C15H26N2O2/c1-12-10-16(12)14(18)8-6-4-3-5-7-9-15(19)17-11-13(17)2/h12-13H,3-11H2,1-2H3","CC1CN1C(=O)CCCCCCCC(=O)N1CC1C","ACWZISJYAYAEPT-UHFFFAOYSA-N","InChI=1S/C15H26N2O2/c1-12-10-16(12)14(18)8-6-4-3-5-7-9-15(19)17-11-13(17)2/h12-13H,3-11H2,1-2H3","CC1CN1C(=O)CCCCCCCC(=O)N1CC1C","C15H26N2O2",0,"266.199428092","267.206704544","289.188649172","284.23325365","265.19215164",325.213281008,2.077,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123337",{"$error":"#N/A"},"(2-chloro-4-nitrophenyl)phenylacetonitrile",{"$error":"#N/A"},"83783-67-9",{"$error":"#N/A"},"[O-][N+](=O)c1ccc(c(Cl)c1)c2ccccc2CC#N",false,"reach_annex_iii","ACXDIZZXIXGCHY-UHFFFAOYSA-N","InChI=1S/C14H9ClN2O2/c15-14-9-11(17(18)19)5-6-13(14)12-4-2-1-3-10(12)7-8-16/h1-6,9H,7H2","N#CCc1ccccc1c1ccc(cc1Cl)[N+](=O)[O-]","ACXDIZZXIXGCHY-UHFFFAOYSA-N","InChI=1S/C14H9ClN2O2/c15-14-9-11(17(18)19)5-6-13(14)12-4-2-1-3-10(12)7-8-16/h1-6,9H,7H2","N#CCc1ccccc1c1ccc(cc1Cl)[N+](=O)[O-]","C14H9Cl1N2O2",0,"272.035255258","273.04253171","295.024476338","290.069080816","271.027978806",331.049108174,4.014,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44688",{"$error":"#N/A"},"Sodium 3-[(1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazin-2-yl)amino]benzenesulphonate",{"$error":"#N/A"},"25807-84-5",{"$error":"#N/A"},"[Na+].[O-][S](=O)(=O)c1cccc(NC2=NC(=O)NC(=O)N2)c1",false,"reach_annex_iii","ACXRZYNFSCEUAJ-UHFFFAOYSA-N","InChI=1S/C9H8N4O5S/c14-8-11-7(12-9(15)13-8)10-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,10,11,12,13,14,15)","O=c1nc(Nc2cccc(c2)S(=O)(=O)O)[nH]c(=O)[nH]1","ACXRZYNFSCEUAJ-UHFFFAOYSA-N","InChI=1S/C9H8N4O5S/c14-8-11-7(12-9(15)13-8)10-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,10,11,12,13,14,15)","O=c1nc(Nc2cccc(c2)S(=O)(=O)O)[nH]c(=O)[nH]1","C9H8N4O5S1",0,"284.021540126","285.028816578","307.010761206","302.055365684","283.014263674",343.035393042,0.0959999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65796","65797","1,2-Ethanediamine, N-(phenylmethyl)-","N-benzylethylenediamine","4152-09-4",{"$error":"#N/A"},"NCCNCC1=CC=CC=C1;NCCNCc1ccccc1",false,"kemimarket;reach_annex_iii","ACYBVNYNIZTUIL-UHFFFAOYSA-N","InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2","NCCNCc1ccccc1","ACYBVNYNIZTUIL-UHFFFAOYSA-N","InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2","NCCNCc1ccccc1","C9H14N2",0,"150.115698468","151.12297492","173.104919548","168.149524026","149.108422016",209.129551384,0.758,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52838",{"$error":"#N/A"},"5-Diazo-2,4,6(1H, 3H, 5H)-pyrimidinetrione","diazobarbituric acid","31221-06-4",{"$error":"#N/A"},"[N-]=[N+]=C1C(=O)NC(=O)NC1=O",false,"norman","ACYFLOIWQBEEDJ-UHFFFAOYSA-O","InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h5H,(H-,6,7,9,10,11)/p+1","O=C1NC(=O)NC(=O)C1=[N+]=N","ACYFLOIWQBEEDJ-UHFFFAOYSA-O","InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h5H,(H-,6,7,9,10,11)/p+1","O=C1NC(=O)NC(=O)C1=[N+]=N","C4H3N4O3",1,"155.020514996","156.027791448","178.009736076","173.054340554","154.013238544",214.034367912,-0.882,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["116246",{"$error":"#N/A"},"N-tert-butylacetamide",{"$error":"#N/A"},"762-84-5",{"$error":"#N/A"},"CC(=O)NC(C)(C)C",false,"cp_cat","ACYFWRHALJTSCF-UHFFFAOYSA-N","InChI=1S/C6H13NO/c1-5(8)7-6(2,3)4/h1-4H3,(H,7,8)","CC(=O)NC(C)(C)C","ACYFWRHALJTSCF-UHFFFAOYSA-N","InChI=1S/C6H13NO/c1-5(8)7-6(2,3)4/h1-4H3,(H,7,8)","CC(=O)NC(C)(C)C","C6H13N1O1",0,"115.099714046","116.106990498","138.088935126","133.133539604","114.092437594",174.113566962,1.01,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"child_use = 1; consumer_use_ACToRUseDB = 1; detected = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["39493","39494","4-chloro-3-nitro-5-sulphamoylbenzoic acid","4-Chloro-3-nitro-5-sulphamoylbenzoic acid","22892-96-2",{"$error":"#N/A"},"N[S](=O)(=O)c1cc(cc(c1Cl)[N+]([O-])=O)C(O)=O;NS(=O)(=O)C1=CC(=CC(=C1Cl)[N+]([O-])=O)C(O)=O",false,"reach_annex_iii;kemimarket","ACYLUAGCBGTEJF-UHFFFAOYSA-N","InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)","OC(=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)N)Cl","ACYLUAGCBGTEJF-UHFFFAOYSA-N","InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)","OC(=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)N)Cl","C7H5Cl1N2O6S1",0,"279.95568434","280.962960792","302.94490542","297.989509898","278.948407888",338.969537256,0.61,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53376","53377","4-Hydroxy-2-butynyl (3-chlorophenyl)carbamate","4-hydroxy-2-butynyl (3-chlorophenyl)carbamate","3159-28-2",{"$error":"#N/A"},"OCC#CCOC(=O)NC1=CC=CC(Cl)=C1;OCC#CCOC(=O)Nc1cccc(Cl)c1",false,"kemimarket;reach_annex_iii","ACYQQFWLJXHFND-UHFFFAOYSA-N","InChI=1S/C11H10ClNO3/c12-9-4-3-5-10(8-9)13-11(15)16-7-2-1-6-14/h3-5,8,14H,6-7H2,(H,13,15)","OCC#CCOC(=O)Nc1cccc(c1)Cl","ACYQQFWLJXHFND-UHFFFAOYSA-N","InChI=1S/C11H10ClNO3/c12-9-4-3-5-10(8-9)13-11(15)16-7-2-1-6-14/h3-5,8,14H,6-7H2,(H,13,15)","OCC#CCOC(=O)Nc1cccc(c1)Cl","C11H10Cl1N1O3",0,"239.0349209","240.042197352","262.02414198","257.068746458","238.027644448",298.048773816,1.688,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80647","80648","(3H)-Benzofuran-2-one","(3H)-benzofuran-2-one","553-86-6",{"$error":"#N/A"},"O=C1CC2=CC=CC=C2O1;O=C1Cc2ccccc2O1",false,"kemimarket;stoffident;norman","ACZGCWSMSTYWDQ-UHFFFAOYSA-N","InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2","O=C1Cc2c(O1)cccc2","ACZGCWSMSTYWDQ-UHFFFAOYSA-N","InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2","O=C1Cc2c(O1)cccc2","C8H6O2",0,"134.036779432","135.044055884","157.026000512","152.07060499","133.02950298",193.050632348,1.314,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1621","1622;1623","Policresulen","policresulen","101418-00-2",{"$error":"#N/A"},"CC1=CC(O)=C(C=C1CC1=CC(=C(O)C(CC2=CC(=C(O)C=C2C)S(O)(=O)=O)=C1C)S(O)(=O)=O)S(O)(=O)=O;Cc1cc(O)c(cc1Cc1cc(c(O)c(Cc2cc(c(O)cc2C)S(O)(=O)=O)c1C)S(O)(=O)=O)S(O)(=O)=O;Cc1cc(O)c(cc1Cc2cc(c(O)c(Cc3cc(c(O)cc3C)[S](O)(=O)=O)c2C)[S](O)(=O)=O)[S](O)(=O)=O",false,"stoffident;swisspharma;norman;cp_cat","ACZKMKGNTMOPBD-UHFFFAOYSA-N","InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)","Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O","ACZKMKGNTMOPBD-UHFFFAOYSA-N","InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)","Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O","C23H24O12S3",0,"588.042988398","589.05026485","611.032209478","606.076813956","587.035711946",647.056841314,5.479,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["130748",{"$error":"#N/A"},"CLOMOXIR",{"$error":"#N/A"},"88431-47-4",{"$error":"#N/A"},"OC(=O)C1(CCCCCc2ccc(Cl)cc2)CO1",false,"cp_cat","ACZKTJZXXSHIGF-UHFFFAOYSA-N","InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)","Clc1ccc(cc1)CCCCCC1(CO1)C(=O)O","ACZKTJZXXSHIGF-UHFFFAOYSA-N","InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)","Clc1ccc(cc1)CCCCCC1(CO1)C(=O)O","C14H17Cl1O3",0,"268.086622114","269.093898566","291.075843194","286.120447672","267.079345662",327.10047503,3.537,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73950",{"$error":"#N/A"},"N-(2,2,2-trichloro-1-hydroxyethyl)formamide",{"$error":"#N/A"},"515-82-2",{"$error":"#N/A"},"OC(NC=O)C(Cl)(Cl)Cl",false,"reach_annex_iii","ACZVWYLTJHGUCP-UHFFFAOYSA-N","InChI=1S/C3H4Cl3NO2/c4-3(5,6)2(9)7-1-8/h1-2,9H,(H,7,8)","O=CNC(C(Cl)(Cl)Cl)O","ACZVWYLTJHGUCP-UHFFFAOYSA-N","InChI=1S/C3H4Cl3NO2/c4-3(5,6)2(9)7-1-8/h1-2,9H,(H,7,8)","O=CNC(C(Cl)(Cl)Cl)O","C3H4Cl3N1O2",0,"190.930761508","191.93803796","213.919982588","208.964587066","189.923485056",249.944614424,0.775,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5182",{"$error":"#N/A"},"1-(2,3-dichloroallyl)pyridinium chloride",{"$error":"#N/A"},"1075-56-5",{"$error":"#N/A"},"[Cl-].Cl/C=C(Cl)/C[n+]1ccccc1",false,"reach_annex_iii","ACZWHGNHQPASMG-UHFFFAOYSA-N","InChI=1S/C8H8Cl2N/c9-6-8(10)7-11-4-2-1-3-5-11/h1-6H,7H2/q+1","ClC=C(C[n+]1ccccc1)Cl","ACZWHGNHQPASMG-VURMDHGXSA-N","InChI=1S/C8H8Cl2N/c9-6-8(10)7-11-4-2-1-3-5-11/h1-6H,7H2/q+1/b8-6-","Cl/C=C(/C[n+]1ccccc1)\\Cl","C8H8Cl2N1",1,"188.003379686","189.010656138","210.992600766","206.037205244","186.996103234",247.017232602,3.801,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40910",{"$error":"#N/A"},"2,2'-oxybis-6-oxabicyclo[3.1.0]hexane",{"$error":"#N/A"},"2386-90-5",{"$error":"#N/A"},"C1CC2OC2C1OC3CCC4OC34",false,"reach_annex_iii","ADAHGVUHKDNLEB-UHFFFAOYSA-N","InChI=1S/C10H14O3/c1-3-7-9(12-7)5(1)11-6-2-4-8-10(6)13-8/h5-10H,1-4H2","C1CC2C(C1OC1CCC3C1O3)O2","ADAHGVUHKDNLEB-UHFFFAOYSA-N","InChI=1S/C10H14O3/c1-3-7-9(12-7)5(1)11-6-2-4-8-10(6)13-8/h5-10H,1-4H2","C1CC2C(C1OC1CCC3C1O3)O2","C10H14O3",0,"182.094294308","183.10157076","205.083515388","200.128119866","181.087017856",241.108147224,0.454,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3257","3258","4-Chlorophenyl isocyanate","4-chlorophenyl isocyanate","104-12-1",{"$error":"#N/A"},"ClC1=CC=C(C=C1)N=C=O;Clc1ccc(cc1)N=C=O",false,"kemimarket;stoffident;trirelease;norman;cp_cat","ADAKRBAJFHTIEW-UHFFFAOYSA-N","InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H","O=C=Nc1ccc(cc1)Cl","ADAKRBAJFHTIEW-UHFFFAOYSA-N","InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H","O=C=Nc1ccc(cc1)Cl","C7H4Cl1N1O1",0,"152.998141468","154.00541792","175.987362548","171.031967026","151.990865016",212.011994384,3.908,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"child_use = 2; detected = 2; arts_crafts = 1; consumer_use_ACToRUseDB = 1; toys = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["4929",{"$error":"#N/A"},"2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-3,5,7,9,11-pentaoxa-2,4,6,8,10,12-hexasilatridecane","Tetradecamethylhexasiloxane;Hexasiloxane, tetradecamethyl-","107-52-8",{"$error":"#N/A"},"C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C",false,"kemimarket;stoffident;norman;reach_annex_iii","ADANNTOYRVPQLJ-UHFFFAOYSA-N","InChI=1S/C14H42O5Si6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h1-14H3","C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)C","ADANNTOYRVPQLJ-UHFFFAOYSA-N","InChI=1S/C14H42O5Si6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h1-14H3","C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)C","C14H42O5Si6",0,"458.164783384","459.172059836","481.154004464","476.198608942","457.157506932",517.1786363,7.812,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89552","89553;89554","1,3-Dimethyl-1,3-diphenylurea","1,3-dimethyl-1,3-diphenylurea;N,N`-dimethyl-N,N`-diphenylurea|1,3-dimethyl-1,3-diphenylurea","611-92-7",{"$error":"#N/A"},"CN(C(=O)N(C)C1=CC=CC=C1)C1=CC=CC=C1;CN(C(=O)N(C)c1ccccc1)c2ccccc2;O=C(N(c1ccccc1)C)N(c2ccccc2)C",false,"kemimarket;massbankeusp;reach_annex_iii;norman","ADCBKYIHQQCFHE-UHFFFAOYSA-N","InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3","CN(C(=O)N(c1ccccc1)C)c1ccccc1","ADCBKYIHQQCFHE-UHFFFAOYSA-N","InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3","CN(C(=O)N(c1ccccc1)C)c1ccccc1","C15H16N2O1",0,"240.126263152","241.133539604","263.115484232","258.16008871","239.1189867",299.140116068,2.766,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61176",{"$error":"#N/A"},"Ponceau MX","disodium 1-(2,4-dimethylphenylazo)-2-hydroxynaphthalene-3,6-disulphonate;Disodium 1-(2,4-dimethylphenylazo)-2-hydroxynaphthalene-3,6-disulphonate","3761-53-3",{"$error":"#N/A"},"CC1=CC(=C(C=C1)N/N=C/2\\C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na].[Na+]",false,"efsa","ADCLDKNBEMIHKR-UHFFFAOYSA-N","InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,17H,1-2H3,(H,22,23,24)(H,25,26,27)","Cc1ccc(c(c1)C)N=NC1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O","ADCLDKNBEMIHKR-FMQUCBEESA-N","InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,17H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+","Cc1ccc(c(c1)C)/N=N/C1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O","C18H16N2O7S2",0,"436.039892332","437.047168784","459.029113412","454.07371789","435.03261588",495.053745248,1.566,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13208",{"$error":"#N/A"},"Niflumic acid met 39 -476",{"$error":"#N/A"},"128406-10-0",{"$error":"#N/A"},"FC(F)(c1cc(NC(N)=C(C=CC=O)C(OC2C(O)C(O)C(O)C(C(O)=O)O2)=O)ccc1)F",false,"norman","ADCLZSNUPCFILP-UHFFFAOYSA-N","InChI=1S/C19H19F3N2O9/c20-19(21,22)8-3-1-4-9(7-8)24-15(23)10(5-2-6-25)17(31)33-18-13(28)11(26)12(27)14(32-18)16(29)30/h1-7,10-14,18,26-28H,(H2,23,24)(H,29,30)","O=CC=CC(C(=Nc1cccc(c1)C(F)(F)F)N)C(=O)OC1OC(C(=O)O)C(C(C1O)O)O","ADCLZSNUPCFILP-UHFFFAOYSA-N","InChI=1S/C19H19F3N2O9/c20-19(21,22)8-3-1-4-9(7-8)24-15(23)10(5-2-6-25)17(31)33-18-13(28)11(26)12(27)14(32-18)16(29)30/h1-7,10-14,18,26-28H,(H2,23,24)(H,29,30)","O=CC=CC(/C(=N\\c1cccc(c1)C(F)(F)F)/N)C(=O)OC1OC(C(=O)O)C(C(C1O)O)O","C19H19F3N2O9",0,"476.104264808","477.11154126","499.093485888","494.138090366","475.096988356",535.118117724,0.169000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91249","91250","4-Cyanobenzoic acid","4-cyanobenzoic acid","619-65-8",{"$error":"#N/A"},"OC(=O)C1=CC=C(C=C1)C#N;OC(=O)c1ccc(cc1)C#N",false,"kemimarket;reach_annex_iii","ADCUEPOHPCPMCE-UHFFFAOYSA-N","InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)","N#Cc1ccc(cc1)C(=O)O","ADCUEPOHPCPMCE-UHFFFAOYSA-N","InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)","N#Cc1ccc(cc1)C(=O)O","C8H5N1O2",0,"147.03202841","148.039304862","170.02124949","165.065853968","146.024751958",206.045881326,1.36,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53611",{"$error":"#N/A"},"Disperse Red 17","2,2'-[[3-methyl-4-[(4-nitrophenyl)azo]phenyl]imino]bisethanol;DISPERSE RED 17;2,2-[[3-methyl-4-[(4-nitrophenyl)azo]phenyl]imino]bisethanol","3179-89-3",{"$error":"#N/A"},"CC1=CC(=CC=C1\\N=N\\C1=CC=C(C=C1)[N+]([O-])=O)N(CCO)CCO",false,"eucosmetics","ADCWDMYESTYBBN-UHFFFAOYSA-N","InChI=1S/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3","OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)[N+](=O)[O-])CCO","ADCWDMYESTYBBN-VHEBQXMUSA-N","InChI=1S/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3/b19-18+","OCCN(c1ccc(c(c1)C)/N=N/c1ccc(cc1)[N+](=O)[O-])CCO","C17H20N4O4",0,"344.14845516","345.155731612","367.13767624","362.182280718","343.141178708",403.162308076,3.049,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"hair dye = 1","hairdyeing = 1","cosmetics = 2; hair_dye = 2; personal_care = 2; colorant = 1; consumer_use_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1; KemI = 1"]
["92959",{"$error":"#N/A"},"Ethyl 4-chlorophenyl ketone",{"$error":"#N/A"},"6285-05-8",{"$error":"#N/A"},"CCC(=O)C1=CC=C(Cl)C=C1",false,"mzclouddb","ADCYRBXQAJXJTD-UHFFFAOYSA-N","InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3","CCC(=O)c1ccc(cc1)Cl","ADCYRBXQAJXJTD-UHFFFAOYSA-N","InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3","CCC(=O)c1ccc(cc1)Cl","C9H9Cl1O1",0,"168.034192618","169.04146907","191.023413698","186.068018176","167.026916166",227.048045534,2.774,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67153",{"$error":"#N/A"},"1-Undecen-3-one","Undec-1-en-3-one","42832-47-3",{"$error":"#N/A"},"CCCCCCCCC(=O)C=C",false,"kemimarket;reach_annex_iii","ADDGAKQSFRASOV-UHFFFAOYSA-N","InChI=1S/C11H20O/c1-3-5-6-7-8-9-10-11(12)4-2/h4H,2-3,5-10H2,1H3","CCCCCCCCC(=O)C=C","ADDGAKQSFRASOV-UHFFFAOYSA-N","InChI=1S/C11H20O/c1-3-5-6-7-8-9-10-11(12)4-2/h4H,2-3,5-10H2,1H3","CCCCCCCCC(=O)C=C","C11H20O1",0,"168.15141526","169.158691712","191.14063634","186.185240818","167.144138808",227.165268176,4.141,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67014","67015","2-Benzofurancarboxaldehyde","benzofuran-2-carboxaldehyde;Benzofuran-2-carboxaldehyde","4265-16-1",{"$error":"#N/A"},"O=CC1=CC2=C(C=CC=C2)O1;O=Cc1oc2ccccc2c1",false,"efsa;reach_annex_iii;cp_cat","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","O=Cc1cc2c(o1)cccc2","ADDZHRRCUWNSCS-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H","O=Cc1cc2c(o1)cccc2","C9H6O2",0,"146.036779432","147.044055884","169.026000512","164.07060499","145.02950298",205.050632348,1.774,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["106213",{"$error":"#N/A"},"Octahydro-4,7-methano-1H-indenedimethylamine","octahydro-4,7-methano-1H-indenedimethylamine","68889-71-4",{"$error":"#N/A"},"NCC1CC2C3CCC(C3)C2C1CN",false,"reach_annex_iii;cp_cat","ADDZHZUZVQDCOP-UHFFFAOYSA-N","InChI=1S/C12H22N2/c13-5-9-4-10-7-1-2-8(3-7)12(10)11(9)6-14/h7-12H,1-6,13-14H2","NCC1CC2C(C1CN)C1CC2CC1","ADDZHZUZVQDCOP-UHFFFAOYSA-N","InChI=1S/C12H22N2/c13-5-9-4-10-7-1-2-8(3-7)12(10)11(9)6-14/h7-12H,1-6,13-14H2","NCC1CC2C(C1CN)C1CC2CC1","C12H22N2",0,"194.178298724","195.185575176","217.167519804","212.212124282","193.171022272",253.19215164,2.118,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"diamine = 1","diamine = 1","building_material = 2; antistatic = 1; flooring = 1; hardener = 1; industrial_manufacturing_ACToRUseDB = 1; paint = 1; process_regulator = 1","SPIN UC62 = 4; SPIN detpcat = 2; ACToR UseDB = 1"]
["9942","9943;9944;9945;19573","donepezil","Donepezil;2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one;(RS)-2-[(1-Benzyl-4-piperidyl)methyl]-5,6-dimethoxyindan-1-one","120011-70-3","120014-06-4;142057-79-2","[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC;COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1;COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC;COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC",false,"cp_cat;kemimarket;mzclouddb;stoffident;swisspharma;t3db;reach_annex_iii;norman","ADEBPBSSDYVVLD-UHFFFAOYSA-N","InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3","COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1","ADEBPBSSDYVVLD-UHFFFAOYSA-N","InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3","COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1","C24H29N1O3",0,"379.214743798","380.22202025","402.203964878","397.248569356","378.207467346",438.228596714,3.666,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 13; drug_ACToRUseDB = 2; food = 2; human_metabolite = 2; cholinesterase_inhibitor = 1; discontinued = 1; nootropic = 1; parasympathomimetic = 1","ACToR Assays and Lists = 14; Drugbank = 3; ACToR UseDB = 2"]
["16972","16973","2-[4-(4-Hydroxybenzene-1-sulfonyl)phenoxy]-N-{5-[(methanesulfonyl)amino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl}-4,4-dimethyl-3-oxopentanamide","2-[4-[(4-hydroxyphenyl)sulfonyl]phenoxy]-4,4-dimethyl-N-[5-[(methylsulfonyl)amino]-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]phenyl]-3-oxopentanamide","135937-20-1",{"$error":"#N/A"},"CC(C)(C)CC(C)(C)C1=CC=C(OC2=C(NC(=O)C(OC3=CC=C(C=C3)S(=O)(=O)C3=CC=C(O)C=C3)C(=O)C(C)(C)C)C=C(NS(C)(=O)=O)C=C2)C=C1;CC(C)(C)CC(C)(C)c1ccc(Oc2ccc(NS(C)(=O)=O)cc2NC(=O)C(Oc2ccc(cc2)S(=O)(=O)c2ccc(O)cc2)C(=O)C(C)(C)C)cc1",false,"stoffident;norman","ADEHPEDTWPPVHI-UHFFFAOYSA-N","InChI=1S/C40H48N2O9S2/c1-38(2,3)25-40(7,8)26-10-15-29(16-11-26)50-34-23-12-27(42-52(9,46)47)24-33(34)41-37(45)35(36(44)39(4,5)6)51-30-17-21-32(22-18-30)53(48,49)31-19-13-28(43)14-20-31/h10-24,35,42-43H,25H2,1-9H3,(H,41,45)","Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OC(C(=O)C(C)(C)C)C(=O)Nc1cc(ccc1Oc1ccc(cc1)C(CC(C)(C)C)(C)C)NS(=O)(=O)C","ADEHPEDTWPPVHI-UHFFFAOYSA-N","InChI=1S/C40H48N2O9S2/c1-38(2,3)25-40(7,8)26-10-15-29(16-11-26)50-34-23-12-27(42-52(9,46)47)24-33(34)41-37(45)35(36(44)39(4,5)6)51-30-17-21-32(22-18-30)53(48,49)31-19-13-28(43)14-20-31/h10-24,35,42-43H,25H2,1-9H3,(H,41,45)","Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OC(C(=O)C(C)(C)C)C(=O)Nc1cc(ccc1Oc1ccc(cc1)C(CC(C)(C)C)(C)C)NS(=O)(=O)C","C40H48N2O9S2",0,"764.280122596","765.287399048","787.269343676","782.313948154","763.272846144",823.293975512,9.301,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135243",{"$error":"#N/A"},"5-Aminouracil","5-aminouracil","932-52-5",{"$error":"#N/A"},"NC1=CNC(=O)NC1=O",false,"reach_annex_iii","ADEHTDRHFOVNGL-UHFFFAOYSA-N","InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h5H,1H2,(H2,6,7,8,9)","O=C1NCC(=N)C(=O)N1","ADEHTDRHFOVNGL-UHFFFAOYSA-N","InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h5H,1H2,(H2,6,7,8,9)","O=C1NCC(=N)C(=O)N1","C4H5N3O2",0,"127.03817643","128.045452882","150.02739751","145.072001988","126.030899978",186.052029346,-1.258,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80384","80385","1H-Pyrrole-2,5-dione, 1-[7-(dimethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]-","1-[7-(dimethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]-1H-pyrrole-2,5-dione","55145-14-7",{"$error":"#N/A"},"CN(C)C1=CC=C2C(OC(=O)C(N3C(=O)C=CC3=O)=C2C)=C1;CN(C)c1ccc2C(=C(N3C(=O)C=CC3=O)C(=O)Oc2c1)C",false,"kemimarket;reach_annex_iii","ADEORFBTPGKHRP-UHFFFAOYSA-N","InChI=1S/C16H14N2O4/c1-9-11-5-4-10(17(2)3)8-12(11)22-16(21)15(9)18-13(19)6-7-14(18)20/h4-8H,1-3H3","O=C1C=CC(=O)N1c1c(=O)oc2c(c1C)ccc(c2)N(C)C","ADEORFBTPGKHRP-UHFFFAOYSA-N","InChI=1S/C16H14N2O4/c1-9-11-5-4-10(17(2)3)8-12(11)22-16(21)15(9)18-13(19)6-7-14(18)20/h4-8H,1-3H3","O=C1C=CC(=O)N1c1c(=O)oc2c(c1C)ccc(c2)N(C)C","C16H14N2O4",0,"298.095356948","299.1026334","321.084578028","316.129182506","297.088080496",357.109209864,2.095,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144010","145005","2-[(N,N-diethylglycyl)amino]-3-methylbenzoic acid","LID_265.1546_9.2|2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid","NOCAS_891590",{"$error":"#N/A"},"CCN(CC)CC(=O)NC1=C(C=CC=C1C)C(O)=O;O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC",false,"massbankeusp;norman","ADEUTXKFSFCDGG-UHFFFAOYSA-N","InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)","CCN(CC(=O)Nc1c(C)cccc1C(=O)O)CC","ADEUTXKFSFCDGG-UHFFFAOYSA-N","InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)","CCN(CC(=O)Nc1c(C)cccc1C(=O)O)CC","C14H20N2O3",0,"264.14739252","265.154668972","287.1366136","282.181218078","263.140116068",323.161245436,1.917,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76698","76699;76700","Equol","equol;(S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol;EQUOL","531-95-3",{"$error":"#N/A"},"[H][C@@]1(COC2=C(C1)C=CC(O)=C2)C1=CC=C(O)C=C1;OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(O)=C2;Oc1ccc(cc1)[C@H]2COc3cc(O)ccc3C2",false,"t3db;kemimarket;mzclouddb;stoffident;cosing;reach_annex_iii;tedx2","ADFCQWZHKCXPAJ-UHFFFAOYSA-N","InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2","Oc1ccc(cc1)C1COc2c(C1)ccc(c2)O","ADFCQWZHKCXPAJ-GFCCVEGCSA-N","InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1","Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O","C15H14O3",0,"242.094294308","243.10157076","265.083515388","260.128119866","241.087017856",301.108147224,2.709,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antioxidant = 3","antioxidant = 1; hairconditioning = 1; skinconditioning = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["76701","138676","Equol","equol;(S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol;EQUOL;(R,S)-Equol;[Name confidential or not available]","531-95-3","94105-90-5","Oc1ccc(cc1)C1COc2cc(O)ccc2C1;OC1=CC=C(C=C1)C1COC2=C(C1)C=CC(O)=C2",false,"norman;kemimarket;mzclouddb","ADFCQWZHKCXPAJ-UHFFFAOYSA-N","InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2","Oc1ccc(cc1)C1COc2c(C1)ccc(c2)O","ADFCQWZHKCXPAJ-UHFFFAOYSA-N","InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2","Oc1ccc(cc1)C1COc2c(C1)ccc(c2)O","C15H14O3",0,"242.094294308","243.10157076","265.083515388","260.128119866","241.087017856",301.108147224,2.709,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72668",{"$error":"#N/A"},"Acetyldeoxynivalenol",{"$error":"#N/A"},"50722-38-8",{"$error":"#N/A"},"CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO",false,"t3db","ADFIQZBYNGPCGY-UHFFFAOYSA-N","InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3","OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1OC(=O)C)CO3","ADFIQZBYNGPCGY-UHFFFAOYSA-N","InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3","OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1OC(=O)C)CO3","C17H22O7",0,"338.136553044","339.143829496","361.125774124","356.170378602","337.129276592",397.15040596,0.0630000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70427",{"$error":"#N/A"},"raupin",{"$error":"#N/A"},"482-68-8",{"$error":"#N/A"},"CC=C1C=[N+]2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1[C@H]3CO",false,"norman","ADFKWOUMZCHRTD-UHFFFAOYSA-O","InChI=1S/C19H20N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,8,12,15,17-18,20,22H,6-7,9H2,1H3/p+1","OCC1C2Cc3c4cc(O)ccc4[nH]c3C3[N+]2=CC(=CC)C1C3","ADFKWOUMZCHRTD-ZYUBPSHWSA-O","InChI=1S/C19H20N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,8,12,15,17-18,20,22H,6-7,9H2,1H3/p+1/t12-,15-,17+,18+/m1/s1","OC[C@H]1[C@@H]2Cc3c4cc(O)ccc4[nH]c3[C@H]3[N+]2=CC(=CC)[C@H]1C3","C19H21N2O2",1,"309.160302932","310.167579384","332.149524012","327.19412849","308.15302648",368.174155848,1.833,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70821","75146;75147","Estramustine phosphate","Estra-1,3,5(10)-triene-3,17ß-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate);Estramustine phosphate sodium;Estra-1,3,5(10)-triene-3,17-diol (17?)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate), disodium salt;Estra-1,3,5(10)-triene-3,17-diol (17ß)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate), disodium salt","4891-15-0","52205-73-9","C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)[C@@H]1CC[C@@H]2OP(O)(O)=O;[Na+].[Na+].C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)[C@@H]1CC[C@@H]2OP([O-])([O-])=O;[Na+].[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O[P]([O-])([O-])=O",false,"kemimarket;reach_annex_iii;cp_cat","ADFOJJHRTBFFOF-UHFFFAOYSA-N","InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)","ClCCN(C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OP(=O)(O)O)C)CCCl","ADFOJJHRTBFFOF-RBRWEJTLSA-N","InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1","ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)(O)O)C)CCCl","C23H32Cl2N1O6P1",0,"519.134429664","520.141706116","542.123650744","537.168255222","518.127153212",578.14828258,4.506,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70822",{"$error":"#N/A"},"Estramustine phosphate","Estra-1,3,5(10)-triene-3,17ß-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)","4891-15-0",{"$error":"#N/A"},"CC12CCC3C(CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)C1CCC2O[P](O)(O)=O",false,"reach_annex_iii","ADFOJJHRTBFFOF-UHFFFAOYSA-N","InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)","ClCCN(C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OP(=O)(O)O)C)CCCl","ADFOJJHRTBFFOF-UHFFFAOYSA-N","InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)","ClCCN(C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OP(=O)(O)O)C)CCCl","C23H32Cl2N1O6P1",0,"519.134429664","520.141706116","542.123650744","537.168255222","518.127153212",578.14828258,4.506,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10704","40920;40921;40922","Dicyclohexylurea","N,N'-Dicyclohexylthiourea;1,3-(dicyclohexyl)thiourea;1,3-Dicyclohexylurea;N,N'-Dicyclohexylurea;1,3-dicyclohexylurea;1 , 3-dicyclohexylurea","1212-29-9","2387-23-7","C1CCC(CC1)NC(=O)NC2CCCCC2;O=C(NC1CCCCC1)NC1CCCCC1;O=C(NC1CCCCC1)NC2CCCCC2",false,"norman;efsa;kemimarket;mzclouddb;normanct15;reach_annex_iii;cp_cat;tedx2","ADFXKUOMJKEIND-UHFFFAOYSA-N","InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)","O=C(NC1CCCCC1)NC1CCCCC1","ADFXKUOMJKEIND-UHFFFAOYSA-N","InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)","O=C(NC1CCCCC1)NC1CCCCC1","C13H24N2O1",0,"224.188863408","225.19613986","247.178084488","242.222688966","223.181586956",283.202716324,3.006,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"consumer_use_ACToRUseDB = 1","ACToR UseDB = 1"]
["73994",{"$error":"#N/A"},"N-(butoxymethyl)methacrylamide","N-(Butoxymethyl)methacrylamide","5153-77-5",{"$error":"#N/A"},"CCCCOCNC(=O)C(C)=C",false,"kemimarket;reach_annex_iii;cp_cat","ADGJZVKOKVENDN-UHFFFAOYSA-N","InChI=1S/C9H17NO2/c1-4-5-6-12-7-10-9(11)8(2)3/h2,4-7H2,1,3H3,(H,10,11)","CCCCOCNC(=O)C(=C)C","ADGJZVKOKVENDN-UHFFFAOYSA-N","InChI=1S/C9H17NO2/c1-4-5-6-12-7-10-9(11)8(2)3/h2,4-7H2,1,3H3,(H,10,11)","CCCCOCNC(=O)C(=C)C","C9H17N1O2",0,"171.125928794","172.133205246","194.115149874","189.159754352","170.118652342",230.13978171,1.48,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"paint = 2","SPIN detpcat = 1; SPIN UC62 = 1"]
["48004",{"$error":"#N/A"},"3-methyl-2-[2-methyl-3-(3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl]benzothiazolium iodide",{"$error":"#N/A"},"2783-73-5",{"$error":"#N/A"},"[I-].CN1C([SH+]c2ccccc12)\\C=C(C)\\C=C\\3Sc4ccccc4N3C",false,"reach_annex_iii","ADGNWICNOLGROR-UHFFFAOYSA-N","InChI=1S/C20H20N2S2/c1-14(12-19-21(2)15-8-4-6-10-17(15)23-19)13-20-22(3)16-9-5-7-11-18(16)24-20/h4-13,19H,1-3H3","CC(=CC1Sc2c(N1C)cccc2)C=c1sc2c(n1C)cccc2","ADGNWICNOLGROR-YFWPCBFPSA-N","InChI=1S/C20H20N2S2/c1-14(12-19-21(2)15-8-4-6-10-17(15)23-19)13-20-22(3)16-9-5-7-11-18(16)24-20/h4-13,19H,1-3H3/b14-12+,20-13-","C/C(=C\\C1Sc2c(N1C)cccc2)/C=c/1\\sc2c(n1C)cccc2","C20H20N2S2",0,"352.10679012","353.114066572","375.0960112","370.140615678","351.099513668",411.120643036,5.989,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60357",{"$error":"#N/A"},"Disodium 4-hydroxy-3-[[4'-[(2-hydroxynaphthyl)azo]-2,2'-dimethyl[1,1'-biphenyl]-4-yl]azo]naphthalene-2,7-disulphonate",{"$error":"#N/A"},"3701-40-4",{"$error":"#N/A"},"[Na+].[Na+].Cc1cc(N\\N=C2/C(=O)C=Cc3ccccc23)ccc1c4ccc(N\\N=C/5C(=O)c6ccc(cc6C=C5[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc4C",false,"reach_annex_iii","ADGWKCILWLXGCH-UHFFFAOYSA-N","InChI=1S/C34H26N4O8S2/c1-19-15-23(35-37-32-28-6-4-3-5-21(28)7-14-30(32)39)8-11-26(19)27-12-9-24(16-20(27)2)36-38-33-31(48(44,45)46)18-22-17-25(47(41,42)43)10-13-29(22)34(33)40/h3-18,32-33H,1-2H3,(H,41,42,43)(H,44,45,46)","O=C1C=Cc2c(C1N=Nc1ccc(c(c1)C)c1ccc(cc1C)N=NC1C(=O)c3ccc(cc3C=C1S(=O)(=O)O)S(=O)(=O)O)cccc2","ADGWKCILWLXGCH-ATXIYDNESA-N","InChI=1S/C34H26N4O8S2/c1-19-15-23(35-37-32-28-6-4-3-5-21(28)7-14-30(32)39)8-11-26(19)27-12-9-24(16-20(27)2)36-38-33-31(48(44,45)46)18-22-17-25(47(41,42)43)10-13-29(22)34(33)40/h3-18,32-33H,1-2H3,(H,41,42,43)(H,44,45,46)/b37-35+,38-36+","O=C1C=Cc2c(C1/N=N/c1ccc(c(c1)C)c1ccc(cc1C)/N=N/C1C(=O)c3ccc(cc3C=C1S(=O)(=O)O)S(=O)(=O)O)cccc2","C34H26N4O8S2",0,"682.119205292","683.126481744","705.108426372","700.15303085","681.11192884",741.133058208,5.455,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81373",{"$error":"#N/A"},"3,3'-[(2,5-dichloro-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-(5-chloro-o-tolyl)benzamide]",{"$error":"#N/A"},"5580-58-5",{"$error":"#N/A"},"CC(=O)C(N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)C(=O)Nc1cc(Cl)c(NC(=O)C(N=Nc2cc(ccc2Cl)C(=O)Nc2cc(Cl)ccc2C)C(C)=O)cc1Cl",false,"norman","ADHAFJLXGIAZAN-UHFFFAOYSA-N","InChI=1S/C42H32Cl6N8O6/c1-19-5-9-25(43)15-31(19)49-39(59)23-7-11-27(45)35(13-23)53-55-37(21(3)57)41(61)51-33-17-30(48)34(18-29(33)47)52-42(62)38(22(4)58)56-54-36-14-24(8-12-28(36)46)40(60)50-32-16-26(44)10-6-20(32)2/h5-18,37-38H,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)","O=C(C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)Nc1cc(Cl)c(cc1Cl)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C","ADHAFJLXGIAZAN-UHFFFAOYSA-N","InChI=1S/C42H32Cl6N8O6/c1-19-5-9-25(43)15-31(19)49-39(59)23-7-11-27(45)35(13-23)53-55-37(21(3)57)41(61)51-33-17-30(48)34(18-29(33)47)52-42(62)38(22(4)58)56-54-36-14-24(8-12-28(36)46)40(60)50-32-16-26(44)10-6-20(32)2/h5-18,37-38H,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)","O=C(C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)Nc1cc(Cl)c(cc1Cl)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C","C42H32Cl6N8O6",0,"954.057597084","955.064873536","977.046818164","972.091422642","953.050320632",1013.07145,11.77,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64176","64177","3-(2,6-Dimethyl-4-pyridyl)aniline","3-(2,6-dimethyl-4-pyridyl)aniline","40034-51-3",{"$error":"#N/A"},"CC1=CC(=CC(C)=N1)C1=CC(N)=CC=C1;Cc1cc(cc(C)n1)c2cccc(N)c2",false,"kemimarket;reach_annex_iii","ADHASKYQWAONSZ-UHFFFAOYSA-N","InChI=1S/C13H14N2/c1-9-6-12(7-10(2)15-9)11-4-3-5-13(14)8-11/h3-8H,14H2,1-2H3","Nc1cccc(c1)c1cc(C)nc(c1)C","ADHASKYQWAONSZ-UHFFFAOYSA-N","InChI=1S/C13H14N2/c1-9-6-12(7-10(2)15-9)11-4-3-5-13(14)8-11/h3-8H,14H2,1-2H3","Nc1cccc(c1)c1cc(C)nc(c1)C","C13H14N2",0,"198.115698468","199.12297492","221.104919548","216.149524026","197.108422016",257.129551384,2.523,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113539",{"$error":"#N/A"},"2-ethyl-3-methylbut-1-ene","2-Ethyl-3-methylbut-1-ene","7357-93-9",{"$error":"#N/A"},"CCC(=C)C(C)C",false,"kemimarket;reach_annex_iii","ADHCYQWFCLQBFG-UHFFFAOYSA-N","InChI=1S/C7H14/c1-5-7(4)6(2)3/h6H,4-5H2,1-3H3","CCC(=C)C(C)C","ADHCYQWFCLQBFG-UHFFFAOYSA-N","InChI=1S/C7H14/c1-5-7(4)6(2)3/h6H,4-5H2,1-3H3","CCC(=C)C(C)C","C7H14",0,"98.109550448","99.1168269","121.098771528","116.143376006","97.102273996",157.123403364,3.28,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71456","71457","Benzylidene bis(dimethyldithiocarbamate)",{"$error":"#N/A"},"49773-60-6",{"$error":"#N/A"},"CN(C)C(=S)SC(SC(=S)N(C)C)C1=CC=CC=C1;CN(C)C(=S)SC(SC(=S)N(C)C)c1ccccc1",false,"kemimarket;reach_annex_iii","ADHMSYVDAOEEPZ-UHFFFAOYSA-N","InChI=1S/C13H18N2S4/c1-14(2)12(16)18-11(19-13(17)15(3)4)10-8-6-5-7-9-10/h5-9,11H,1-4H3","CN(C(=S)SC(c1ccccc1)SC(=S)N(C)C)C","ADHMSYVDAOEEPZ-UHFFFAOYSA-N","InChI=1S/C13H18N2S4/c1-14(2)12(16)18-11(19-13(17)15(3)4)10-8-6-5-7-9-10/h5-9,11H,1-4H3","CN(C(=S)SC(c1ccccc1)SC(=S)N(C)C)C","C13H18N2S4",0,"330.035281516","331.042557968","353.024502596","348.069107074","329.028005064",389.049134432,3.286,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137970","137971","alpha-Isobutoxytoluene","a-isobutoxytoluene","940-49-8",{"$error":"#N/A"},"CC(C)COCC1=CC=CC=C1;CC(C)COCc1ccccc1",false,"kemimarket;reach_annex_iii","ADHMUPZYLITZIH-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-10(2)8-12-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3","CC(COCc1ccccc1)C","ADHMUPZYLITZIH-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-10(2)8-12-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3","CC(COCc1ccccc1)C","C11H16O1",0,"164.120115132","165.127391584","187.109336212","182.15394069","163.11283868",223.133968048,2.808,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10733",{"$error":"#N/A"},"ISOMERIZED SAFFLOWER ACID","Octadecadienoic acid;[Name confidential or not available]","121250-47-3",{"$error":"#N/A"},"CCCCCCCCCCCCC/C=C/C=C/C(O)=O",false,"cosing;reach_annex_iii;cp_cat;oecd_hpv","ADHNUPOJJCKWRT-UHFFFAOYSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)","CCCCCCCCCCCCCC=CC=CC(=O)O","ADHNUPOJJCKWRT-JLXBFWJWSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+","CCCCCCCCCCCCC/C=C/C=C/C(=O)O","C18H32O2",0,"280.240230264","281.247506716","303.229451344","298.274055822","279.232953812",339.25408318,8.153,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["23243","23244","3-Benzoylindole","3-benzoylindole","15224-25-6",{"$error":"#N/A"},"O=C(C1=CNC2=CC=CC=C12)C1=CC=CC=C1;O=C(c1ccccc1)c2c[nH]c3ccccc23",false,"kemimarket;reach_annex_iii","ADHQLIGSIQGNBW-UHFFFAOYSA-N","InChI=1S/C15H11NO/c17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14/h1-10,16H","O=C(c1c[nH]c2c1cccc2)c1ccccc1","ADHQLIGSIQGNBW-UHFFFAOYSA-N","InChI=1S/C15H11NO/c17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14/h1-10,16H","O=C(c1c[nH]c2c1cccc2)c1ccccc1","C15H11N1O1",0,"221.084063982","222.091340434","244.073285062","239.11788954","220.07678753",280.097916898,4.076,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69281","69282","2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile","2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile","4651-91-6",{"$error":"#N/A"},"NC1=C(C#N)C2=C(CCCC2)S1;Nc1sc2CCCCc2c1C#N",false,"kemimarket;reach_annex_iii","ADHVMGAFAKSNOM-UHFFFAOYSA-N","InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2","N#Cc1c(N)sc2c1CCCC2","ADHVMGAFAKSNOM-UHFFFAOYSA-N","InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2","N#Cc1c(N)sc2c1CCCC2","C9H10N2S1",0,"178.05646907","179.063745522","201.04569015","196.090294628","177.049192618",237.070321986,0.88,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60221",{"$error":"#N/A"},"1(5),11-Guaiadiene","Azulene, 1,2,3,4,5,6,7,8-octahydro- 1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1?,4?,7?)]-","3691-12-1",{"$error":"#N/A"},"C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C",false,"efsa","ADIDQIZBYUABQK-UHFFFAOYSA-N","InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3","CC(=C)C1CCC(C2=C(C1)C(C)CC2)C","ADIDQIZBYUABQK-RWMBFGLXSA-N","InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1","CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C","C15H24",0,"204.187800768","205.19507722","227.177021848","222.221626326","203.180524316",263.201653684,5.387,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60222",{"$error":"#N/A"},"1(5),11-Guaiadiene","Azulene, 1,2,3,4,5,6,7,8-octahydro- 1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1?,4?,7?)]-","3691-12-1",{"$error":"#N/A"},"CC1CCC(CC2=C1CCC2C)C(C)=C",false,"cp_cat","ADIDQIZBYUABQK-UHFFFAOYSA-N","InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3","CC(=C)C1CCC(C2=C(C1)C(C)CC2)C","ADIDQIZBYUABQK-UHFFFAOYSA-N","InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3","CC(=C)C1CCC(C2=C(C1)C(C)CC2)C","C15H24",0,"204.187800768","205.19507722","227.177021848","222.221626326","203.180524316",263.201653684,5.387,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88359","88360;88361;88362","Oxazepam","oxazepam","604-75-1",{"$error":"#N/A"},"OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N=C1O;OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O;OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O;OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O",false,"t3db;frenchlist;kemimarket;kwrsjerps;massbankref;mzclouddb;nemilist;normanct15;normanpri;oehha;stoffident;swisspharma;tox21sl;toxcast;norman;reach_annex_iii;cp_cat","ADIMAYPTOBDMTL-UHFFFAOYSA-N","InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)","Clc1ccc2c(c1)C(=NC(C(=N2)O)O)c1ccccc1","ADIMAYPTOBDMTL-UHFFFAOYSA-N","InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)","Clc1ccc2c(c1)C(=NC(C(=N2)O)O)c1ccccc1","C15H11Cl1N2O2",0,"286.050905322","287.058181774","309.040126402","304.08473088","285.04362887",345.064758238,3.146,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 15; dea_abuse_concern = 3; food = 2; manufacturing = 2; antianxiety = 1; chemical = 1; discontinued = 1; drug_ACToRUseDB = 1; gaba_modulator = 1; industrial_manufacturing_ACToRUseDB = 1; sedative = 1","ACToR Assays and Lists = 12; Drugbank = 3; ACToR UseDB = 2; SPIN NACE = 2; SPIN UC62 = 1"]
["44249",{"$error":"#N/A"},"3-(2-methyl-1-piperidyl)propylamine",{"$error":"#N/A"},"25560-00-3",{"$error":"#N/A"},"CC1CCCN(CCCN)C1",false,"reach_annex_iii","ADIQUBKLXXCKLT-UHFFFAOYSA-N","InChI=1S/C9H20N2/c1-9-4-2-6-11(8-9)7-3-5-10/h9H,2-8,10H2,1H3","NCCCN1CCCC(C1)C","ADIQUBKLXXCKLT-UHFFFAOYSA-N","InChI=1S/C9H20N2/c1-9-4-2-6-11(8-9)7-3-5-10/h9H,2-8,10H2,1H3","NCCCN1CCCC(C1)C","C9H20N2",0,"156.16264866","157.169925112","179.15186974","174.196474218","155.155372208",215.176501576,0.806,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57530",{"$error":"#N/A"},"azaspirium chloride","azaspirium","34959-30-3",{"$error":"#N/A"},"[Cl-].COc1c2occc2c(OC)c3C(=O)C4=C(Oc13)C(=C)C[N+]5(CCCCC5)C4",false,"cp_cat","ADITXIOZDFZRAT-UHFFFAOYSA-N","InChI=1S/C22H24NO5/c1-13-11-23(8-5-4-6-9-23)12-15-17(24)16-19(25-2)14-7-10-27-20(14)22(26-3)21(16)28-18(13)15/h7,10H,1,4-6,8-9,11-12H2,2-3H3/q+1","COc1c2c(=O)c3C[N+]4(CCCCC4)CC(=C)c3oc2c(c2c1cco2)OC","ADITXIOZDFZRAT-UHFFFAOYSA-N","InChI=1S/C22H24NO5/c1-13-11-23(8-5-4-6-9-23)12-15-17(24)16-19(25-2)14-7-10-27-20(14)22(26-3)21(16)28-18(13)15/h7,10H,1,4-6,8-9,11-12H2,2-3H3/q+1","COc1c2c(=O)c3C[N+]4(CCCCC4)CC(=C)c3oc2c(c2c1cco2)OC","C22H24N1O5",1,"382.165447878","383.17272433","405.154668958","400.199273436","381.158171426",441.179300794,2.837,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["116404","116405","8-Quinolinol, 7-bromo-5-chloro-","7-bromo-5-chloroquinolin-8-ol","7640-33-7",{"$error":"#N/A"},"OC1=C(Br)C=C(Cl)C2=C1N=CC=C2;Oc1c(Br)cc(Cl)c2cccnc12",false,"kemimarket;reach_annex_iii","ADJQQSUBKRASQN-UHFFFAOYSA-N","InChI=1S/C9H5BrClNO/c10-6-4-7(11)5-2-1-3-12-8(5)9(6)13/h1-4,13H","Brc1cc(Cl)c2c(c1O)nccc2","ADJQQSUBKRASQN-UHFFFAOYSA-N","InChI=1S/C9H5BrClNO/c10-6-4-7(11)5-2-1-3-12-8(5)9(6)13/h1-4,13H","Brc1cc(Cl)c2c(c1O)nccc2","C9H5Br1Cl1N1O1",0,"256.9243044","257.931580852","279.91352548","274.958129958","255.917027948",315.938157316,3.139,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98111",{"$error":"#N/A"},"2-methyldodecanonitrile",{"$error":"#N/A"},"65644-60-2",{"$error":"#N/A"},"CCCCCCCCCCC(C)C#N",false,"reach_annex_iii","ADJWCDXUXUVWNV-UHFFFAOYSA-N","InChI=1S/C13H25N/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-11H2,1-2H3","CCCCCCCCCCC(C#N)C","ADJWCDXUXUVWNV-UHFFFAOYSA-N","InChI=1S/C13H25N/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-11H2,1-2H3","CCCCCCCCCCC(C#N)C","C13H25N1",0,"195.19869981","196.205976262","218.18792089","213.232525368","194.191423358",254.212552726,5.698,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121671","121672","9,10-Anthracenedione, 1,8-diphenoxy-","1,8-diphenoxyanthraquinone","82-17-7",{"$error":"#N/A"},"O=C1C2=CC=CC(OC3=CC=CC=C3)=C2C(=O)C2=C1C=CC=C2OC1=CC=CC=C1;O=C1c2cccc(Oc3ccccc3)c2C(=O)c4c(Oc5ccccc5)cccc14",false,"kemimarket;reach_annex_iii","ADJYQFBOMQAMAI-UHFFFAOYSA-N","InChI=1S/C26H16O4/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H","O=C1c2cccc(c2C(=O)c2c1cccc2Oc1ccccc1)Oc1ccccc1","ADJYQFBOMQAMAI-UHFFFAOYSA-N","InChI=1S/C26H16O4/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H","O=C1c2cccc(c2C(=O)c2c1cccc2Oc1ccccc1)Oc1ccccc1","C26H16O4",0,"392.104858992","393.112135444","415.094080072","410.13868455","391.09758254",451.118711908,6.07,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39344",{"$error":"#N/A"},"Diperoxysuccinic acid",{"$error":"#N/A"},"2279-96-1",{"$error":"#N/A"},"OOC(=O)CCC(=O)OO",false,"reach_annex_iii","ADKBGLXGTKOWIU-UHFFFAOYSA-N","InChI=1S/C4H6O6/c5-3(9-7)1-2-4(6)10-8/h7-8H,1-2H2","OOC(=O)CCC(=O)OO","ADKBGLXGTKOWIU-UHFFFAOYSA-N","InChI=1S/C4H6O6/c5-3(9-7)1-2-4(6)10-8/h7-8H,1-2H2","OOC(=O)CCC(=O)OO","C4H6O6",0,"150.016437912","151.023714364","173.005658992","168.05026347","149.00916146",209.030290828,-1.708,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71237",{"$error":"#N/A"},"Hygrine",{"$error":"#N/A"},"496-49-1",{"$error":"#N/A"},"CN1CCC[C@@H]1CC(C)=O",false,"reach_annex_iii","ADKXZIOQKHHDNQ-UHFFFAOYSA-N","InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3","CC(=O)CC1CCCN1C","ADKXZIOQKHHDNQ-MRVPVSSYSA-N","InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1","CC(=O)C[C@H]1CCCN1C","C8H15N1O1",0,"141.11536411","142.122640562","164.10458519","159.149189668","140.108087658",200.129217026,0.411,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86533",{"$error":"#N/A"},"NULL",{"$error":"#N/A"},"5914-16-9",{"$error":"#N/A"},"Cc1oc2ccc(O)cc2c1C(=O)c3ccc(C)cc3",false,"cp_cat","ADKYMHQFXZVDKW-UHFFFAOYSA-N","InChI=1S/C17H14O3/c1-10-3-5-12(6-4-10)17(19)16-11(2)20-15-8-7-13(18)9-14(15)16/h3-9,18H,1-2H3","Cc1ccc(cc1)C(=O)c1c(C)oc2c1cc(O)cc2","ADKYMHQFXZVDKW-UHFFFAOYSA-N","InChI=1S/C17H14O3/c1-10-3-5-12(6-4-10)17(19)16-11(2)20-15-8-7-13(18)9-14(15)16/h3-9,18H,1-2H3","Cc1ccc(cc1)C(=O)c1c(C)oc2c1cc(O)cc2","C17H14O3",0,"266.094294308","267.10157076","289.083515388","284.128119866","265.087017856",325.108147224,3.804,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61413",{"$error":"#N/A"},"SODIUM MYRISTOYL ISETHIONATE",{"$error":"#N/A"},"37747-10-7",{"$error":"#N/A"},"CCCCCCCCCCCCCC(=O)OCC[S](O)(=O)=O",false,"norman;cosing","ADLFDNOTASDSPT-UHFFFAOYSA-N","InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17)21-14-15-22(18,19)20/h2-15H2,1H3,(H,18,19,20)","CCCCCCCCCCCCCC(=O)OCCS(=O)(=O)O","ADLFDNOTASDSPT-UHFFFAOYSA-N","InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17)21-14-15-22(18,19)20/h2-15H2,1H3,(H,18,19,20)","CCCCCCCCCCCCCC(=O)OCCS(=O)(=O)O","C16H32O5S1",0,"336.197044854","337.204321306","359.186265934","354.230870412","335.189768402",395.21089777,5.641,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8768",{"$error":"#N/A"},"Tetraphenoxysilane",{"$error":"#N/A"},"1174-72-7",{"$error":"#N/A"},"O(C1=CC=CC=C1)[Si](OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1",false,"kemimarket","ADLSSRLDGACTEX-UHFFFAOYSA-N","InChI=1S/C24H20O4Si/c1-5-13-21(14-6-1)25-29(26-22-15-7-2-8-16-22,27-23-17-9-3-10-18-23)28-24-19-11-4-12-20-24/h1-20H","c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1","ADLSSRLDGACTEX-UHFFFAOYSA-N","InChI=1S/C24H20O4Si/c1-5-13-21(14-6-1)25-29(26-22-15-7-2-8-16-22,27-23-17-9-3-10-18-23)28-24-19-11-4-12-20-24/h1-20H","c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1","C24H20O4Si1",0,"400.11308561","401.120362062","423.10230669","418.146911168","399.105809158",459.126938526,7.876,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100858",{"$error":"#N/A"},"Ammonium 2-[(2-hydroxyethyl)(1-oxooctadecyl)amino]ethyl] maleate",{"$error":"#N/A"},"67815-97-8",{"$error":"#N/A"},"N.CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)\\C=C\\C(O)=O",false,"reach_annex_iii","ADLXKXIDPBSDJR-UHFFFAOYSA-N","InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31/h18-19,28H,2-17,20-23H2,1H3,(H,30,31)","CCCCCCCCCCCCCCCCCC(=O)N(CCOC(=O)C=CC(=O)O)CCO","ADLXKXIDPBSDJR-VHEBQXMUSA-N","InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31/h18-19,28H,2-17,20-23H2,1H3,(H,30,31)/b19-18+","CCCCCCCCCCCCCCCCCC(=O)N(CCOC(=O)/C=C/C(=O)O)CCO","C26H47N1O6",0,"469.340338234","470.347614686","492.329559314","487.374163792","468.333061782",528.35419115,7.626,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21883","50805","(E)-2-NONENOIC ACID","Nonenoic acid","14812-03-4","29830-11-3","CCCCCC/C=C/C(O)=O",false,"cp_cat;reach_annex_iii","ADLXTJMPCFOTOO-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)","CCCCCCC=CC(=O)O","ADLXTJMPCFOTOO-BQYQJAHWSA-N","InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+","CCCCCC/C=C/C(=O)O","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,3.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61152",{"$error":"#N/A"},"Non-2-enoic acid","non-2-enoic acid;2-Nonenoic acid","3760-11-0",{"$error":"#N/A"},"CCCCCC\\C=C/C(O)=O",false,"reach_annex_iii;cp_cat","ADLXTJMPCFOTOO-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)","CCCCCCC=CC(=O)O","ADLXTJMPCFOTOO-FPLPWBNLSA-N","InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-","CCCCCC/C=C\\C(=O)O","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,3.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61153","61154","Non-2-enoic acid","non-2-enoic acid;2-Nonenoic acid","3760-11-0",{"$error":"#N/A"},"CCCCCCC=CC(=O)O;CCCCCCC=CC(O)=O",false,"efsa;kemimarket","ADLXTJMPCFOTOO-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)","CCCCCCC=CC(=O)O","ADLXTJMPCFOTOO-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)","CCCCCCC=CC(=O)O","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,3.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 2","flavorant = 2","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["89030","96280","Ethyl 2-amino-a-(hydroxyimino)thiazol-4-acetate","ethyl (Z)-2-amino-?-(hydroxyimino)thiazol-4-acetate;Ethyl (Z)-2-amino-a-(hydroxyimino)thiazol-4-acetate","60845-81-0","64485-82-1","CCOC(=O)C(=N\\O)/c1csc(N)n1",false,"reach_annex_iii;cp_cat","ADMYAFKCTFUJBJ-UHFFFAOYSA-N","InChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,5H,2H2,1H3,(H2,8,9)","CCOC(=O)C(c1csc(n1)N)N=O","ADMYAFKCTFUJBJ-UHFFFAOYSA-N","InChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,5H,2H2,1H3,(H2,8,9)","CCOC(=O)C(c1csc(n1)N)N=O","C7H9N3O3S1",0,"215.036461908","216.04373836","238.025682988","233.070287466","214.029185456",274.050314824,-0.224,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144547",{"$error":"#N/A"},"Spirolide F",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CC1CC(OC1=O)C2=C(C3/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC(=O)C3(CC2)CCC(C)CN)(C)O)C)O)\\C)C",false,"efsa","ADNABQGXTLLQSS-UHFFFAOYSA-N","InChI=1S/C42H65NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20,26,28-29,31,33-36,44,47H,1,8-19,21-24,43H2,2-7H3","NCC(CCC12CCC(=C(C2C=C(C)C(O)CC2OC3(CC2C)CCC2(OC(CC(=C)CCCC1=O)CCC2(C)O)O3)C)C1OC(=O)C(C1)C)C","ADNABQGXTLLQSS-UHFFFAOYSA-N","InChI=1S/C42H65NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20,26,28-29,31,33-36,44,47H,1,8-19,21-24,43H2,2-7H3","NCC(CCC12CCC(=C(C2C=C(C)C(O)CC2OC3(CC2C)CCC2(OC(CC(=C)CCCC1=O)CCC2(C)O)O3)C)C1OC(=O)C(C1)C)C\t|c:17|","C42H65N1O8",0,"711.47101805","712.478294502","734.46023913","729.504843608","710.463741598",770.484870966,3.549,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4354",{"$error":"#N/A"},"Isobutyl valerate","isobutyl valerate;Pentanoic acid, 2-methylpropyl ester","10588-10-0",{"$error":"#N/A"},"CCCCC(=O)OCC(C)C",false,"kemimarket;reach_annex_iii;cp_cat","ADNADZOSMJDVIS-UHFFFAOYSA-N","InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3","CCCCC(=O)OCC(C)C","ADNADZOSMJDVIS-UHFFFAOYSA-N","InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3","CCCCC(=O)OCC(C)C","C9H18O2",0,"158.130679816","159.137956268","181.119900896","176.164505374","157.123403364",217.144532732,2.71,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 2","flavorant = 2","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["55131","55132","Ketone, (p-hydroxyphenyl) 2-pyridyl","p-hydroxyphenyl 2-pyridyl ketone","33077-70-2",{"$error":"#N/A"},"OC1=CC=C(C=C1)C(=O)C1=CC=CC=N1;Oc1ccc(cc1)C(=O)c2ccccn2",false,"kemimarket;reach_annex_iii","ADNZLHSXIAPURS-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c14-10-6-4-9(5-7-10)12(15)11-3-1-2-8-13-11/h1-8,14H","Oc1ccc(cc1)C(=O)c1ccccn1","ADNZLHSXIAPURS-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c14-10-6-4-9(5-7-10)12(15)11-3-1-2-8-13-11/h1-8,14H","Oc1ccc(cc1)C(=O)c1ccccn1","C12H9N1O2",0,"199.063328538","200.07060499","222.052549618","217.097154096","198.056052086",258.077181454,2.007,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["45494","96811;100347","heptadecene","Heptadecene;Alkenes, C&amp;gt;10 ?-;POLY(C20-28 OLEFIN);Alkenes, C>10 .alpha.-;Heptadec-1-ene;heptadec-1-ene","26266-05-7","64743-02-8;6765-39-5","CCCCCCCCCCCCCCCC=C",false,"reach_annex_iii;cp_cat;cosing;oecd_hpv","ADOBXTDBFNCOBN-UHFFFAOYSA-N","InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3","CCCCCCCCCCCCCCCC=C","ADOBXTDBFNCOBN-UHFFFAOYSA-N","InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3","CCCCCCCCCCCCCCCC=C","C17H34",0,"238.266051088","239.27332754","261.255272168","256.299876646","237.258774636",297.279904004,9.647,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"detected = 2; arts_crafts = 1; clay = 1; consumer_use_ACToRUseDB = 1; dental = 1; industrial_manufacturing_ACToRUseDB = 1; personal_care = 1; tools = 1; toothbrush = 1; toys = 1","ACToR Assays and Lists = 3; ACToR UseDB = 2"]
["47645","59556","3-methyl-4-(pyrrolidin-1-yl)benzenediazonium hexafluoroarsenate","Benzenediazonium, 3-methyl-4-(1-pyrrolidinyl)-, tetrafluoroborate(1-);3-methyl-4-(pyrrolidin-1-yl)benzenediazonium tetrafluoroborate","27569-09-1","36422-95-4","Cc1cc(ccc1N2CCCC2)[N+]#N.F[As-](F)(F)(F)(F)F;[F-][B+3]([F-])([F-])[F-].CC1=C(C=CC(=C1)[N+]#N)N1CCCC1",false,"cp_cat;kemimarket","ADOGRHNJEKVFAC-UHFFFAOYSA-N","InChI=1S/C11H14N3/c1-9-8-10(13-12)4-5-11(9)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3/q+1","N#[N+]c1ccc(c(c1)C)N1CCCC1","ADOGRHNJEKVFAC-UHFFFAOYSA-N","InChI=1S/C11H14N3/c1-9-8-10(13-12)4-5-11(9)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3/q+1","N#[N+]c1ccc(c(c1)C)N1CCCC1","C11H14N3",1,"188.118772478","189.12604893","211.107993558","206.152598036","187.111496026",247.132625394,2.595,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107155",{"$error":"#N/A"},"Alkenes, C10-16",{"$error":"#N/A"},"68991-52-6",{"$error":"#N/A"},"CCCCCCCCC\\C=C\\C",false,"cp_cat;oecd_hpv","ADOQBZAVKYCFOI-UHFFFAOYSA-N","InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3","CCCCCCCCCC=CC","ADOQBZAVKYCFOI-HWKANZROSA-N","InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+","CCCCCCCCC/C=C/C","C12H24",0,"168.187800768","169.19507722","191.177021848","186.221626326","167.180524316",227.201653684,6.757,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["128458","128459","2,4-Dichloro-6-(tetradecyloxy)-1,3,5-triazine","2,4-dichloro-6-(tetradecyloxy)-1,3,5-triazine","85665-57-2",{"$error":"#N/A"},"CCCCCCCCCCCCCCOC1=NC(Cl)=NC(Cl)=N1;CCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1",false,"kemimarket;reach_annex_iii","ADPXJENOKRHJCX-UHFFFAOYSA-N","InChI=1S/C17H29Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-17-21-15(18)20-16(19)22-17/h2-14H2,1H3","CCCCCCCCCCCCCCOc1nc(Cl)nc(n1)Cl","ADPXJENOKRHJCX-UHFFFAOYSA-N","InChI=1S/C17H29Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-17-21-15(18)20-16(19)22-17/h2-14H2,1H3","CCCCCCCCCCCCCCOc1nc(Cl)nc(n1)Cl","C17H29Cl2N3O1",0,"361.168767998","362.17604445","384.157989078","379.202593556","360.161491546",420.182620914,8.004,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53466",{"$error":"#N/A"},"N-(DL-2-bromopropionyl)-DL-alanine",{"$error":"#N/A"},"31654-38-3",{"$error":"#N/A"},"CC(Br)C(=O)NC(C)C(O)=O",false,"reach_annex_iii","ADQOGAQFIJCUCU-UHFFFAOYSA-N","InChI=1S/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)","CC(C(=O)O)NC(=O)C(Br)C","ADQOGAQFIJCUCU-UHFFFAOYSA-N","InChI=1S/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)","CC(C(=O)O)NC(=O)C(Br)C","C6H10Br1N1O3",0,"222.98440609","223.991682542","245.97362717","241.018231648","221.977129638",281.998259006,0.486,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96020",{"$error":"#N/A"},"[Name confidential or not available]","Pyrrolizidine","643-20-9",{"$error":"#N/A"},"C1CC2CCCN2C1",false,"kemimarket;reach_annex_iii","ADRDEXBBJTUCND-UHFFFAOYSA-N","InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2","C1CN2C(C1)CCC2","ADRDEXBBJTUCND-UHFFFAOYSA-N","InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2","C1CN2C(C1)CCC2","C7H13N1",0,"111.104799426","112.112075878","134.094020506","129.138624984","110.097522974",170.118652342,1.112,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["45999","46000","Diphenyl isodecyl phosphite","isodecyl diphenyl phosphite;Isodecyl diphenyl phosphite","26544-23-0",{"$error":"#N/A"},"CC(C)CCCCCCCOP(Oc1ccccc1)Oc1ccccc1;CC(C)CCCCCCCOP(Oc1ccccc1)Oc2ccccc2",false,"norman;cp_cat;oecd_hpv","ADRNSOYXKABLGT-UHFFFAOYSA-N","InChI=1S/C22H31O3P/c1-20(2)14-8-4-3-5-13-19-23-26(24-21-15-9-6-10-16-21)25-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3","CC(CCCCCCCOP(Oc1ccccc1)Oc1ccccc1)C","ADRNSOYXKABLGT-UHFFFAOYSA-N","InChI=1S/C22H31O3P/c1-20(2)14-8-4-3-5-13-19-23-26(24-21-15-9-6-10-16-21)25-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3","CC(CCCCCCCOP(Oc1ccccc1)Oc1ccccc1)C","C22H31O3P1",0,"374.201081342","375.208357794","397.190302422","392.2349069","373.19380489",433.214934258,8.246,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35188","35189","1,8-Dichloronaphthalene","1 , 8-dichloronaphthalene;1,8-dichloronaphthalene","2050-74-0",{"$error":"#N/A"},"ClC1=CC=CC2=CC=CC(Cl)=C12;Clc1cccc2cccc(Cl)c12",false,"kemimarket;reach_annex_iii;tedx2","ADRYPAGQXFMVFP-UHFFFAOYSA-N","InChI=1S/C10H6Cl2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H","Clc1cccc2c1c(Cl)ccc2","ADRYPAGQXFMVFP-UHFFFAOYSA-N","InChI=1S/C10H6Cl2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H","Clc1cccc2c1c(Cl)ccc2","C10H6Cl2",0,"195.984655612","196.991932064","218.973876692","214.01848117","194.97737916",254.998508528,4.532,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100196","100197;100198;105175","N-Methyl perfluoropentane sulfonamidoethyl methacrylate","2-[methyl[(undecafluoropentyl)sulphonyl]amino]ethyl methacrylate;2-Propenoic acid, 2-methyl-, 2-[methyl[(undecafluoropentyl)sulfonyl]amino]ethyl ester;POLYFLGSID_882577;2-Propenoic acid, 2-methyl-, 2-[[(heptadecafluorooctyl) sulfonyl]methylamino]ethyl ester, polymer with 2-[methyl[(nonafluorobutyl)sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[methyl[(pentadecafluoroheptyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[me","67584-60-5","68555-92-0","C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C(=C)C;CN(CCOC(=O)C(C)=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;CN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;CCCCCCCCCCCCCCCCCCOC(=O)C(C)=C.CN(CCOC(=O)C(C)=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CN(CCOC(=O)C(C)=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CN(CCOC(=O)C(C)=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CN(CCOC(=O)C(C)=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CN(CCOC(=O)C(C)=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"norman;reach_annex_iii;cp_cat;kemimarket;pfastrier;sfishfluoro","ADSKDYCFRLKFDJ-UHFFFAOYSA-N","InChI=1S/C12H12F11NO4S/c1-6(2)7(25)28-5-4-24(3)29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h1,4-5H2,2-3H3","CN(S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOC(=O)C(=C)C","ADSKDYCFRLKFDJ-UHFFFAOYSA-N","InChI=1S/C12H12F11NO4S/c1-6(2)7(25)28-5-4-24(3)29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h1,4-5H2,2-3H3","CN(S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOC(=O)C(=C)C","C12H12F11N1O4S1",0,"475.031138804","476.038415256","498.020359884","493.064964362","474.023862352",534.04499172,4.687,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"impregnation = 5; industrial_manufacturing_ACToRUseDB = 1; leather = 1; paper = 1; textile = 1; wood = 1","SPIN UC62 = 4; ACToR UseDB = 1; SPIN detpcat = 1"]
["72388","72389","2-Butylpyridine","2-butylpyridine","5058-19-5",{"$error":"#N/A"},"CCCCC1=CC=CC=N1;CCCCc1ccccn1",false,"kemimarket;efsa;reach_annex_iii;cp_cat","ADSOSINJPNKUJK-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3","CCCCc1ccccn1","ADSOSINJPNKUJK-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3","CCCCc1ccccn1","C9H13N1",0,"135.104799426","136.112075878","158.094020506","153.138624984","134.097522974",194.118652342,2.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 2","flavorant = 2","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["141057",{"$error":"#N/A"},"m-[4-(2-cyanoethyl)-4,5-dihydro-5-oxo-3-[4-[(1-oxohexadecyl)amino]phenyl]-1H-pyrazol-1-yl]benzenesulphonic acid",{"$error":"#N/A"},"94944-74-8",{"$error":"#N/A"},"CCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C2=NN(C(=O)C2CCC#N)c3cccc(c3)[S](O)(=O)=O",false,"reach_annex_iii","ADSVMOOPQPIGEI-UHFFFAOYSA-N","InChI=1S/C34H46N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-32(39)36-28-23-21-27(22-24-28)33-31(19-16-25-35)34(40)38(37-33)29-17-15-18-30(26-29)44(41,42)43/h15,17-18,21-24,26,31H,2-14,16,19-20H2,1H3,(H,36,39)(H,41,42,43)","CCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C1=NN(C(=O)C1CCC#N)c1cccc(c1)S(=O)(=O)O","ADSVMOOPQPIGEI-UHFFFAOYSA-N","InChI=1S/C34H46N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-32(39)36-28-23-21-27(22-24-28)33-31(19-16-25-35)34(40)38(37-33)29-17-15-18-30(26-29)44(41,42)43/h15,17-18,21-24,26,31H,2-14,16,19-20H2,1H3,(H,36,39)(H,41,42,43)","CCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C1=NN(C(=O)C1CCC#N)c1cccc(c1)S(=O)(=O)O","C34H46N4O5S1",0,"622.318891342","623.326167794","645.308112422","640.3527169","621.31161489",681.332744258,8.497,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62342",{"$error":"#N/A"},"2-Propenamide, N-[3-(dimethylamino)propyl]-","N-(3-(Dimethylamino)propyl) acrylamide;N-[3-(dimethylamino)propyl]acrylamide","3845-76-9",{"$error":"#N/A"},"CN(C)CCCNC(=O)C=C",false,"kemimarket;stoffident;norman;cp_cat;oecd_hpv","ADTJPOBHAXXXFS-UHFFFAOYSA-N","InChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)","C=CC(=O)NCCCN(C)C","ADTJPOBHAXXXFS-UHFFFAOYSA-N","InChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)","C=CC(=O)NCCCN(C)C","C8H16N2O1",0,"156.126263152","157.133539604","179.115484232","174.16008871","155.1189867",215.140116068,0.213,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"monomer = 1","monomer = 1","fluid_property_modulator = 3; industrial_manufacturing_ACToRUseDB = 1; manufacturing = 1; paper = 1; sewage_treatment = 1","SPIN detpcat = 2; SPIN NACE = 2; ACToR UseDB = 1; SPIN UC62 = 1"]
["42828","42829","2-Carboxy-4,6-dinitrochlorobenzene","2-chloro-3,5-dinitrobenzoic acid","2497-91-8",{"$error":"#N/A"},"OC(=O)C1=C(Cl)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O;OC(=O)c1cc(cc(c1Cl)[N+]([O-])=O)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","ADTKEYLCJYYHHH-UHFFFAOYSA-N","InChI=1S/C7H3ClN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)","[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])Cl","ADTKEYLCJYYHHH-UHFFFAOYSA-N","InChI=1S/C7H3ClN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)","[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])Cl","C7H3Cl1N2O6",0,"245.967963546","246.975239998","268.957184626","264.001789104","244.960687094",304.981816462,2.043,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96933",{"$error":"#N/A"},"[Name confidential or not available]","Benzoic acid, 2-hydroxy-5-[2-[4-[3-(4-sulfophenyl)-1-triazenyl][1,1-biphenyl]-4-yl]diazenyl]-, sodium salt (1:2)","6486-29-9",{"$error":"#N/A"},"COc1ccc(\\C=C\\C(=O)Nc2ccc(cc2)C(N)=O)cc1",false,"reach_annex_iii;cp_cat","ADUAASDQTXSPNT-UHFFFAOYSA-N","InChI=1S/C17H16N2O3/c1-22-15-9-2-12(3-10-15)4-11-16(20)19-14-7-5-13(6-8-14)17(18)21/h2-11H,1H3,(H2,18,21)(H,19,20)","COc1ccc(cc1)C=CC(=O)Nc1ccc(cc1)C(=O)N","ADUAASDQTXSPNT-NYYWCZLTSA-N","InChI=1S/C17H16N2O3/c1-22-15-9-2-12(3-10-15)4-11-16(20)19-14-7-5-13(6-8-14)17(18)21/h2-11H,1H3,(H2,18,21)(H,19,20)/b11-4+","COc1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1)C(=O)N","C17H16N2O3",0,"296.116092392","297.123368844","319.105313472","314.14991795","295.10881594",355.129945308,2.067,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83960","89781","Prenalterol","prenalterol;(S)-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenol hydrochloride","57526-81-5","61260-05-7","CC(C)NC[C@H](O)COc1ccc(O)cc1;[Cl-].CC(C)NC[C@H](O)COc1ccc(O)cc1.[H+]",false,"reach_annex_iii;cp_cat","ADUKCCWBEDSMEB-UHFFFAOYSA-N","InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3","OC(COc1ccc(cc1)O)CNC(C)C","ADUKCCWBEDSMEB-NSHDSACASA-N","InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1","O[C@H](COc1ccc(cc1)O)CNC(C)C","C12H19N1O3",0,"225.136493478","226.14376993","248.125714558","243.170319036","224.129217026",284.150346394,1.356,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["48565","83961","4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenol hydrochloride","Prenalterol;prenalterol","2829-84-7","57526-81-5","[H+].[Cl-].CC(C)NCC(O)COc1ccc(O)cc1;CC(C)NCC(O)COC1=CC=C(O)C=C1",false,"reach_annex_iii;kemimarket","ADUKCCWBEDSMEB-UHFFFAOYSA-N","InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3","OC(COc1ccc(cc1)O)CNC(C)C","ADUKCCWBEDSMEB-UHFFFAOYSA-N","InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3","OC(COc1ccc(cc1)O)CNC(C)C","C12H19N1O3",0,"225.136493478","226.14376993","248.125714558","243.170319036","224.129217026",284.150346394,1.356,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 3; drug_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["79949","79950","Benzeneamine, 4,4',4''-methylidynetris- (9CI)","4,4',4''-methylidynetrianiline","548-61-8",{"$error":"#N/A"},"NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1;Nc1ccc(cc1)C(c1ccc(N)cc1)c1ccc(N)cc1",false,"kemimarket;norman","ADUMIBSPEHFSLA-UHFFFAOYSA-N","InChI=1S/C19H19N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19H,20-22H2","Nc1ccc(cc1)C(c1ccc(cc1)N)c1ccc(cc1)N","ADUMIBSPEHFSLA-UHFFFAOYSA-N","InChI=1S/C19H19N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19H,20-22H2","Nc1ccc(cc1)C(c1ccc(cc1)N)c1ccc(cc1)N","C19H19N3",0,"289.157897638","290.16517409","312.147118718","307.191723196","288.150621186",348.171750554,3.204,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69871","90073;90074","2-hydroxy-N-phenylacetamide","2-Acetamidophenol;2'-hydroxyacetanilide","4746-61-6","614-80-2","CC(=O)Nc1ccccc1O;CC(=O)NC1=C(O)C=CC=C1",false,"norman;kemimarket;mzclouddb;tox21sl;toxcast;reach_annex_iii","ADVGKWPZRIDURE-UHFFFAOYSA-N","InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)","CC(=O)Nc1ccccc1O","ADVGKWPZRIDURE-UHFFFAOYSA-N","InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)","CC(=O)Nc1ccccc1O","C8H9N1O2",0,"151.063328538","152.07060499","174.052549618","169.097154096","150.056052086",210.077181454,1.299,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54714",{"$error":"#N/A"},"Ethyl cycloheptanecarboxylate",{"$error":"#N/A"},"32777-26-7",{"$error":"#N/A"},"CCOC(=O)C1CCCCCC1",false,"kemimarket;reach_annex_iii","ADVNPUHITOJNRW-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h9H,2-8H2,1H3","CCOC(=O)C1CCCCCC1","ADVNPUHITOJNRW-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h9H,2-8H2,1H3","CCOC(=O)C1CCCCCC1","C10H18O2",0,"170.130679816","171.137956268","193.119900896","188.164505374","169.123403364",229.144532732,3.146,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6766",{"$error":"#N/A"},"3-Sulfinoalanine",{"$error":"#N/A"},"1115-65-7",{"$error":"#N/A"},"NC(C[S](O)=O)C(O)=O",false,"cp_cat","ADVPTQAUNPRNPO-UHFFFAOYSA-N","InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)","OS(=O)CC(C(=O)O)N","ADVPTQAUNPRNPO-UHFFFAOYSA-N","InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)","OS(=O)CC(C(=O)O)N","C3H7N1O4S1",0,"153.009578444","154.016854896","175.998799524","171.043404002","152.002301992",212.02343136,-5.235,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123021",{"$error":"#N/A"},"1,8-diamino-2,4,5,7-tetrachloroanthraquinone",{"$error":"#N/A"},"83578-92-1",{"$error":"#N/A"},"Nc1c(Cl)cc(Cl)c2C(=O)c3c(Cl)cc(Cl)c(N)c3C(=O)c12",false,"reach_annex_iii","ADWASFABXNYXBP-UHFFFAOYSA-N","InChI=1S/C14H6Cl4N2O2/c15-3-1-5(17)11(19)9-7(3)13(21)8-4(16)2-6(18)12(20)10(8)14(9)22/h1-2H,19-20H2","Clc1cc(Cl)c2c(c1N)C(=O)c1c(C2=O)c(Cl)cc(c1N)Cl","ADWASFABXNYXBP-UHFFFAOYSA-N","InChI=1S/C14H6Cl4N2O2/c15-3-1-5(17)11(19)9-7(3)13(21)8-4(16)2-6(18)12(20)10(8)14(9)22/h1-2H,19-20H2","Clc1cc(Cl)c2c(c1N)C(=O)c1c(C2=O)c(Cl)cc(c1N)Cl","C14H6Cl4N2O2",0,"373.918338292","374.925614744","396.907559372","391.95216385","372.91106184",432.932191208,3.962,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11220",{"$error":"#N/A"},"C.I. Direct Blue 80",{"$error":"#N/A"},"12222-00-3",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].[Cu++].[Cu++].[O-]C1=C(C=CC(=C1)C1=CC([O-])=C(C=C1)N=NC1=C2C=CC(=CC2=CC(=C1[O-])S([O-])(=O)=O)S([O-])(=O)=O)N=NC1=C2C=CC(=CC2=CC(=C1[O-])S([O-])(=O)=O)S([O-])(=O)=O",false,"kemimarket","ADWHYAHVPXIYJU-UHFFFAOYSA-N","InChI=1S/C32H22N4O16S4/c37-25-11-15(1-7-23(25)33-35-29-21-5-3-19(53(41,42)43)9-17(21)13-27(31(29)39)55(47,48)49)16-2-8-24(26(38)12-16)34-36-30-22-6-4-20(54(44,45)46)10-18(22)14-28(32(30)40)56(50,51)52/h1-14,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)","Oc1cc(ccc1N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)O)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O","ADWHYAHVPXIYJU-UHFFFAOYSA-N","InChI=1S/C32H22N4O16S4/c37-25-11-15(1-7-23(25)33-35-29-21-5-3-19(53(41,42)43)9-17(21)13-27(31(29)39)55(47,48)49)16-2-8-24(26(38)12-16)34-36-30-22-6-4-20(54(44,45)46)10-18(22)14-28(32(30)40)56(50,51)52/h1-14,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)","Oc1cc(ccc1N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)O)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O","C32H22N4O16S4",0,"845.991363584","846.998640036","868.980584664","864.025189142","844.984087132",905.0052165,6.056,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10464","10465","Imidacloprid urea","Imidacloprid-urea","120868-66-8",{"$error":"#N/A"},"ClC1=CC=C(CN2CCNC2=O)C=N1;Clc2ncc(CN1CCNC1=O)cc2",false,"massbankref;mzclouddb;swisspest;norman","ADWTYURAFSWNSU-UHFFFAOYSA-N","InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)","O=C1NCCN1Cc1ccc(nc1)Cl","ADWTYURAFSWNSU-UHFFFAOYSA-N","InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)","O=C1NCCN1Cc1ccc(nc1)Cl","C9H10Cl1N3O1",0,"211.05123968","212.058516132","234.04046076","229.085065238","210.043963228",270.065092596,0.451,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"food_residue = 3; pesticide = 3; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 6; ACToR UseDB = 1"]
["115349",{"$error":"#N/A"},"Disodium 1-amino-4-[[2-[[[4-chloro-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]methyl]-4-methyl-6-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate",{"$error":"#N/A"},"75198-92-4",{"$error":"#N/A"},"[Na+].[Na+].COCCOc1nc(Cl)nc(NCc2cc(C)cc(c2Nc3cc(c(N)c4C(=O)c5ccccc5C(=O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1",false,"reach_annex_iii","ADXCUSNLZAIHJJ-UHFFFAOYSA-N","InChI=1S/C28H25ClN6O10S2/c1-13-9-14(12-31-27-33-26(29)34-28(35-27)45-8-7-44-2)23(19(10-13)47(41,42)43)32-17-11-18(46(38,39)40)22(30)21-20(17)24(36)15-5-3-4-6-16(15)25(21)37/h3-6,9-11,32H,7-8,12,30H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,31,33,34,35)","COCCOc1nc(NCc2cc(C)cc(c2Nc2cc(S(=O)(=O)O)c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)nc(n1)Cl","ADXCUSNLZAIHJJ-UHFFFAOYSA-N","InChI=1S/C28H25ClN6O10S2/c1-13-9-14(12-31-27-33-26(29)34-28(35-27)45-8-7-44-2)23(19(10-13)47(41,42)43)32-17-11-18(46(38,39)40)22(30)21-20(17)24(36)15-5-3-4-6-16(15)25(21)37/h3-6,9-11,32H,7-8,12,30H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,31,33,34,35)","COCCOc1nc(NCc2cc(C)cc(c2Nc2cc(S(=O)(=O)O)c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)nc(n1)Cl","C28H25Cl1N6O10S2",0,"704.07621023","705.083486682","727.06543131","722.110035788","703.068933778",763.090063146,3.827,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21024",{"$error":"#N/A"},"Tasosartan",{"$error":"#N/A"},"145733-36-4",{"$error":"#N/A"},"Cc1nc(C)c2CCC(=O)N(Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)c2n1",false,"cp_cat","ADXGNEYLLLSOAR-UHFFFAOYSA-N","InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)","Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2","ADXGNEYLLLSOAR-UHFFFAOYSA-N","InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)","Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2","C23H21N7O1",0,"411.180758362","412.188034814","434.169979442","429.21458392","410.17348191",470.194611278,4.26,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["86552",{"$error":"#N/A"},"3-(1,1,2,3,3,3-hexafluoropropoxy)propene","Â 3-(1,1,2,3,3,3-Hexafluoropropoxy)propene","59158-81-5",{"$error":"#N/A"},"FC(C(F)(F)F)C(F)(F)OCC=C",false,"sfishfluoro;reach_annex_iii","ADXLBHULARLUSE-UHFFFAOYSA-N","InChI=1S/C6H6F6O/c1-2-3-13-6(11,12)4(7)5(8,9)10/h2,4H,1,3H2","C=CCOC(C(C(F)(F)F)F)(F)F","ADXLBHULARLUSE-UHFFFAOYSA-N","InChI=1S/C6H6F6O/c1-2-3-13-6(11,12)4(7)5(8,9)10/h2,4H,1,3H2","C=CCOC(C(C(F)(F)F)F)(F)F","C6H6F6O1",0,"208.032284012","209.039560464","231.021505092","226.06610957","207.02500756",267.046136928,3.27,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82995",{"$error":"#N/A"},"Disodium 8-hydroxy-7-[(6-sulphonato-2-naphthyl)azo]quinoline-5-sulphonate",{"$error":"#N/A"},"56932-43-5",{"$error":"#N/A"},"[Na+].[Na+].[O-][S](=O)(=O)c1ccc2cc(N\\N=C\\3C=C(c4cccnc4C3=O)[S]([O-])(=O)=O)ccc2c1",false,"reach_annex_iii","ADXLFCOUQHVWQG-UHFFFAOYSA-N","InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,16H,(H,24,25,26)(H,27,28,29)","O=C1C(N=Nc2ccc3c(c2)ccc(c3)S(=O)(=O)O)C=C(c2c1nccc2)S(=O)(=O)O","ADXLFCOUQHVWQG-QURGRASLSA-N","InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,16H,(H,24,25,26)(H,27,28,29)/b22-21+","O=C1C(/N=N/c2ccc3c(c2)ccc(c3)S(=O)(=O)O)C=C(c2c1nccc2)S(=O)(=O)O","C19H13N3O7S2",0,"459.019491246","460.026767698","482.008712326","477.053316804","458.012214794",518.033344162,1.336,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29017","100488","N,N-dimethyltridecylamine","N,N-Dimethyltridecylamine;Amines, C10-16-alkyldimethyl","17373-29-4","67700-98-5","CCCCCCCCCCCCCN(C)C",false,"kemimarket;reach_annex_iii;cp_cat;oecd_hpv","ADXNPXDFKKWVGE-UHFFFAOYSA-N","InChI=1S/C15H33N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h4-15H2,1-3H3","CCCCCCCCCCCCCN(C)C","ADXNPXDFKKWVGE-UHFFFAOYSA-N","InChI=1S/C15H33N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h4-15H2,1-3H3","CCCCCCCCCCCCCN(C)C","C15H33N1",0,"227.261300066","228.268576518","250.250521146","245.295125624","226.254023614",286.275152982,6.534,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"child_use = 1; consumer_use_ACToRUseDB = 1; detected = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["80958",{"$error":"#N/A"},"1-(hydroxymethyl)-5-oxo-L-proline","1-(Hydroxymethyl)-5-oxo-L-proline","55525-34-3",{"$error":"#N/A"},"OCN1[C@@H](CCC1=O)C(O)=O",false,"kemimarket;reach_annex_iii","ADXZNWSXVJABKX-UHFFFAOYSA-N","InChI=1S/C6H9NO4/c8-3-7-4(6(10)11)1-2-5(7)9/h4,8H,1-3H2,(H,10,11)","OCN1C(=O)CCC1C(=O)O","ADXZNWSXVJABKX-BYPYZUCNSA-N","InChI=1S/C6H9NO4/c8-3-7-4(6(10)11)1-2-5(7)9/h4,8H,1-3H2,(H,10,11)/t4-/m0/s1","OCN1C(=O)CC[C@H]1C(=O)O","C6H9N1O4",0,"159.053157778","160.06043423","182.042378858","177.086983336","158.045881326",218.067010694,-0.828,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99384",{"$error":"#N/A"},"1-(hydroxymethyl)-5-oxo-DL-proline",{"$error":"#N/A"},"66702-19-0",{"$error":"#N/A"},"OCN1C(CCC1=O)C(O)=O",false,"reach_annex_iii","ADXZNWSXVJABKX-UHFFFAOYSA-N","InChI=1S/C6H9NO4/c8-3-7-4(6(10)11)1-2-5(7)9/h4,8H,1-3H2,(H,10,11)","OCN1C(=O)CCC1C(=O)O","ADXZNWSXVJABKX-UHFFFAOYSA-N","InChI=1S/C6H9NO4/c8-3-7-4(6(10)11)1-2-5(7)9/h4,8H,1-3H2,(H,10,11)","OCN1C(=O)CCC1C(=O)O","C6H9N1O4",0,"159.053157778","160.06043423","182.042378858","177.086983336","158.045881326",218.067010694,-0.828,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99285",{"$error":"#N/A"},"2,3-epoxypropyl nitrate",{"$error":"#N/A"},"6659-62-7",{"$error":"#N/A"},"[O-][N+](=O)OCC1CO1",false,"reach_annex_iii","ADZAAKGRMMGJKM-UHFFFAOYSA-N","InChI=1S/C3H5NO4/c5-4(6)8-2-3-1-7-3/h3H,1-2H2","[O-][N+](=O)OCC1CO1","ADZAAKGRMMGJKM-UHFFFAOYSA-N","InChI=1S/C3H5NO4/c5-4(6)8-2-3-1-7-3/h3H,1-2H2","[O-][N+](=O)OCC1CO1","C3H5N1O4",0,"119.02185765","120.029134102","142.01107873","137.055683208","118.014581198",178.035710566,0.0899999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122356",{"$error":"#N/A"},"2,4-dinitro-6-[[2-(phenylamino)-1-naphthyl]azo]phenol",{"$error":"#N/A"},"82980-51-6",{"$error":"#N/A"},"[O-][N+](=O)C1=CC(=N/Nc2c(Nc3ccccc3)ccc4ccccc24)\\C(=O)C(=C1)[N+]([O-])=O",false,"reach_annex_iii","ADZKKXXFSSOBDU-UHFFFAOYSA-N","InChI=1S/C22H15N5O5/c28-22-19(12-16(26(29)30)13-20(22)27(31)32)24-25-21-17-9-5-4-6-14(17)10-11-18(21)23-15-7-2-1-3-8-15/h1-13,19,23H","[O-][N+](=O)C1=CC(N=Nc2c(ccc3c2cccc3)Nc2ccccc2)C(=O)C(=C1)[N+](=O)[O-]","ADZKKXXFSSOBDU-OCOZRVBESA-N","InChI=1S/C22H15N5O5/c28-22-19(12-16(26(29)30)13-20(22)27(31)32)24-25-21-17-9-5-4-6-14(17)10-11-18(21)23-15-7-2-1-3-8-15/h1-13,19,23H/b25-24+","[O-][N+](=O)C1=CC(/N=N/c2c(ccc3c2cccc3)Nc2ccccc2)C(=O)C(=C1)[N+](=O)[O-]","C22H15N5O5",0,"429.10731863","430.114595082","452.09653971","447.141144188","428.100042178",488.121171546,5.334,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27736",{"$error":"#N/A"},"N-formyl-L-glutamic acid",{"$error":"#N/A"},"1681-96-5",{"$error":"#N/A"},"OC(=O)CCC(NC=O)C(O)=O",false,"cp_cat","ADZLWSMFHHHOBV-UHFFFAOYSA-N","InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","O=CNC(C(=O)O)CCC(=O)O","ADZLWSMFHHHOBV-UHFFFAOYSA-N","InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","O=CNC(C(=O)O)CCC(=O)O","C6H9N1O5",0,"175.048072398","176.05534885","198.037293478","193.081897956","174.040795946",234.061925314,-1.143,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96392","96393","Ethiozin","ethiozin","64529-56-2",{"$error":"#N/A"},"CCSC1=NN=C(C(=O)N1N)C(C)(C)C;CCSc1nnc(c(=O)n1N)C(C)(C)C",false,"stoffident;cp_cat;tedx2;norman","ADZSGNDOZREKJK-UHFFFAOYSA-N","InChI=1S/C9H16N4OS/c1-5-15-8-12-11-6(9(2,3)4)7(14)13(8)10/h5,10H2,1-4H3","CCSc1nnc(c(=O)n1N)C(C)(C)C","ADZSGNDOZREKJK-UHFFFAOYSA-N","InChI=1S/C9H16N4OS/c1-5-15-8-12-11-6(9(2,3)4)7(14)13(8)10/h5,10H2,1-4H3","CCSc1nnc(c(=O)n1N)C(C)(C)C","C9H16N4O1S1",0,"228.104481902","229.111758354","251.093702982","246.13830746","227.09720545",287.118334818,1.069,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 2; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["24535",{"$error":"#N/A"},"ROSTAFUROXIN",{"$error":"#N/A"},"156722-18-8",{"$error":"#N/A"},"C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5",false,"cp_cat","AEAPORIZZWBIEX-UHFFFAOYSA-N","InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3","OC1CCC2(C(C1)CCC1C2CCC2(C1(O)CCC2(O)c1ccoc1)C)C","AEAPORIZZWBIEX-DTBDINHYSA-N","InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1","O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@]2(O)c1ccoc1)C)C","C23H34O4",0,"374.245709568","375.25298602","397.234930648","392.279535126","373.238433116",433.259562484,3.469,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18482","55712","2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctanoic acid","Perfluorooctanoic acid;Perfluorooctanoic Acid;Perfluorooctanoic acid (PFOA);Pentadecafluorooctanoic acid (PFOA);Pentadecafluorooctanoic acid;perfluorooctanoic acid;PERFLUOROOCTANOIC ACID;PFOA","13973-14-3","335-67-1","OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F;FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)",false,"normanct15;sfishfluoro;norman","AEBAYKKLSQLBDU-UHFFFAOYSA-N","InChI=1S/C8H2F14O2/c9-1(10)3(11,12)5(15,16)7(19,20)8(21,22)6(17,18)4(13,14)2(23)24/h1H,(H,23,24)","FC(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F","AEBAYKKLSQLBDU-UHFFFAOYSA-N","InChI=1S/C8H2F14O2/c9-1(10)3(11,12)5(15,16)7(19,20)8(21,22)6(17,18)4(13,14)2(23)24/h1H,(H,23,24)","FC(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F","C8H2F14O2",0,"395.983124104","396.990400556","418.972345184","414.016949662","394.975847652",454.99697702,5.389,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66772","66773;135797;140584;140585","SODIUM OLEOYL LACTY- LATE","SODIUM OLEOYL LACTYLATE;Sodium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl oleate;2-(1-carboxyethoxy)-1-methyl-2-oxoethyl oleate;Ammonium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl oleate;Potassium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl oleate","42415-80-5","93777-89-0;94313-68-5;94313-69-6","[Na+].CCCCCCCC\\C=C/CCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O;CCCCCCCC\\C=C/CCCCCCCC(=O)OC(C)C(=O)OC(C)C(O)=O;[NH4+].CCCCCCCC\\C=C/CCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O;[K+].CCCCCCCC\\C=C/CCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O",false,"norman;cosing;reach_annex_iii","AEBDQINWULSXIX-UHFFFAOYSA-N","InChI=1S/C24H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27)","CCCCCCCCC=CCCCCCCCC(=O)OC(C(=O)OC(C(=O)O)C)C","AEBDQINWULSXIX-QXMHVHEDSA-N","InChI=1S/C24H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27)/b12-11-","CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C(=O)OC(C(=O)O)C)C","C24H42O6",0,"426.298139064","427.305415516","449.287360144","444.331964622","425.290862612",485.31199198,8.65,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["31710","31711","2,4,6-Trichloronitrobenzene","1,3,5-trichloro-2-nitrobenzene","18708-70-8",{"$error":"#N/A"},"[O-][N+](=O)C1=C(Cl)C=C(Cl)C=C1Cl;[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl",false,"kemimarket;nemilist;tox21sl;reach_annex_iii","AEBJDOTVYMITIA-UHFFFAOYSA-N","InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H","Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl","AEBJDOTVYMITIA-UHFFFAOYSA-N","InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H","Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl","C6H2Cl3N1O2",0,"224.915111444","225.922387896","247.904332524","242.948937002","223.907834992",283.92896436,3.78,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58972",{"$error":"#N/A"},"cyclopentane-1,3-disulphonyl difluoride",{"$error":"#N/A"},"35944-73-1",{"$error":"#N/A"},"F[S](=O)(=O)C1CCC(C1)[S](F)(=O)=O",false,"cp_cat","AEBJPMMMKMMACK-UHFFFAOYSA-N","InChI=1S/C5H8F2O4S2/c6-12(8,9)4-1-2-5(3-4)13(7,10)11/h4-5H,1-3H2","FS(=O)(=O)C1CCC(C1)S(=O)(=O)F","AEBJPMMMKMMACK-UHFFFAOYSA-N","InChI=1S/C5H8F2O4S2/c6-12(8,9)4-1-2-5(3-4)13(7,10)11/h4-5H,1-3H2","FS(=O)(=O)C1CCC(C1)S(=O)(=O)F","C5H8F2O4S2",0,"233.983206596","234.990483048","256.972427676","252.017032154","232.975930144",292.997059512,0.146,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137518",{"$error":"#N/A"},"4-[(2-chloro-4-nitrophenyl)azo]-N-[2-(dodecyloxy)ethyl]-N-ethyl-aniline",{"$error":"#N/A"},"93964-88-6",{"$error":"#N/A"},"CCCCCCCCCCCCOCCN(CC)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+]([O-])=O",false,"reach_annex_iii","AECRWDRUAXJGIE-UHFFFAOYSA-N","InChI=1S/C28H41ClN4O3/c1-3-5-6-7-8-9-10-11-12-13-21-36-22-20-32(4-2)25-16-14-24(15-17-25)30-31-28-19-18-26(33(34)35)23-27(28)29/h14-19,23H,3-13,20-22H2,1-2H3","CCCCCCCCCCCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC","AECRWDRUAXJGIE-UHFFFAOYSA-N","InChI=1S/C28H41ClN4O3/c1-3-5-6-7-8-9-10-11-12-13-21-36-22-20-32(4-2)25-16-14-24(15-17-25)30-31-28-19-18-26(33(34)35)23-27(28)29/h14-19,23H,3-13,20-22H2,1-2H3","CCCCCCCCCCCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC","C28H41Cl1N4O3",0,"516.286718922","517.293995374","539.275940002","534.32054448","515.27944247",575.300571838,10.998,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70068",{"$error":"#N/A"},"MANGIFERIN",{"$error":"#N/A"},"4773-96-0",{"$error":"#N/A"},"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O",false,"cosing","AEDDIBAIWPIIBD-UHFFFAOYSA-N","InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2","OCC1OC(C(C(C1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O","AEDDIBAIWPIIBD-ZJKJAXBQSA-N","InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1","OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O","C19H18O11",0,"422.084911396","423.092187848","445.074132476","440.118736954","421.077634944",481.098764312,0.948999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"skin protectant = 1","skinprotecting = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["92884",{"$error":"#N/A"},"Heptanamide",{"$error":"#N/A"},"628-62-6",{"$error":"#N/A"},"CCCCCCC(N)=O",false,"cp_cat","AEDIXYWIVPYNBI-UHFFFAOYSA-N","InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)","CCCCCCC(=O)N","AEDIXYWIVPYNBI-UHFFFAOYSA-N","InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)","CCCCCCC(=O)N","C7H15N1O1",0,"129.11536411","130.122640562","152.10458519","147.149189668","128.108087658",188.129217026,1.721,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["19362","21188;58237;97298;97299","N-dodecyl-?-alanine, compound with 2,2,2-nitrilotriethanol (1:1)","TEA-LAURAMINOPROPIONATE;.beta.-Alanine, N-dodecyl-;3-dodecylaminopropionic acid;LAURAMINOPROPIONIC ACID;Sodium N-dodecyl-ß-alaninate;SODIUM LAURAMINOPROPIONATE;sodium N-dodecyl-?-alaninate;DEA-LAURAMINOPRO- PIONATE;.beta.-Alanine, N-dodecyl-, compd. with 2,2'-iminobis[ethanol] (1:1)","14171-00-7","1462-54-0;3546-96-1;65104-36-1","CCCCCCCCCCCCNCCC(O)=O.OCCN(CCO)CCO;CCCCCCCCCCCCNCCC(O)=O;[Na].CCCCCCCCCCCCNCCC(O)=O;CCCCCCCCCCCCNCCC(O)=O.OCCNCCO;OCCNCCO.CCCCCCCCCCCCNCCC(O)=O",true,"cosing;cp_cat;kemimarket;reach_annex_iii;norman;eucosmetics","AEDQNOLIADXSBB-UHFFFAOYSA-N","InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18/h16H,2-14H2,1H3,(H,17,18)","CCCCCCCCCCCCNCCC(=O)O","AEDQNOLIADXSBB-UHFFFAOYSA-N","InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18/h16H,2-14H2,1H3,(H,17,18)","CCCCCCCCCCCCNCCC(=O)O","C15H31N1O2",0,"257.235479242","258.242755694","280.224700322","275.2693048","256.22820279",316.249332158,5.266,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"surfactant = 4","antistatic = 1; cleansing = 1; hairconditioning = 1; surfactant = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["122810",{"$error":"#N/A"},"isobutyl (S)-2-chloropropionate","Isobutyl (S)-2-chloropropionate","83261-15-8",{"$error":"#N/A"},"CC(C)COC(=O)[C@H](C)Cl",false,"norman;oecd_hpv","AEEGJNJYJCGJFZ-UHFFFAOYSA-N","InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3","CC(COC(=O)C(Cl)C)C","AEEGJNJYJCGJFZ-LURJTMIESA-N","InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1","CC(COC(=O)[C@@H](Cl)C)C","C7H13Cl1O2",0,"164.060407366","165.067683818","187.049628446","182.094232924","163.053130914",223.074260282,1.849,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91738",{"$error":"#N/A"},"Isobutyl 2-chloropropionate",{"$error":"#N/A"},"62108-67-2",{"$error":"#N/A"},"CC(C)COC(=O)C(C)Cl",false,"reach_annex_iii","AEEGJNJYJCGJFZ-UHFFFAOYSA-N","InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3","CC(COC(=O)C(Cl)C)C","AEEGJNJYJCGJFZ-UHFFFAOYSA-N","InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3","CC(COC(=O)C(Cl)C)C","C7H13Cl1O2",0,"164.060407366","165.067683818","187.049628446","182.094232924","163.053130914",223.074260282,1.849,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42473",{"$error":"#N/A"},"2-[[4-(m-tolylazo)-m-tolyl]azo]-p-cresol",{"$error":"#N/A"},"2475-42-5",{"$error":"#N/A"},"Cc1cccc(c1)N=Nc2ccc(N\\N=C\\3C=C(C)C=CC3=O)cc2C",false,"reach_annex_iii","AEFKAZWZCMGLOK-UHFFFAOYSA-N","InChI=1S/C21H20N4O/c1-14-5-4-6-17(11-14)22-24-19-9-8-18(13-16(19)3)23-25-20-12-15(2)7-10-21(20)26/h4-13,20H,1-3H3","CC1=CC(C(=O)C=C1)N=Nc1ccc(c(c1)C)N=Nc1cccc(c1)C","AEFKAZWZCMGLOK-OXRFQDLDSA-N","InChI=1S/C21H20N4O/c1-14-5-4-6-17(11-14)22-24-19-9-8-18(13-16(19)3)23-25-20-12-15(2)7-10-21(20)26/h4-13,20H,1-3H3/b24-22?,25-23+","CC1=CC(C(=O)C=C1)/N=N/c1ccc(c(c1)C)N=Nc1cccc(c1)C","C21H20N4O1",0,"344.1637113","345.170987752","367.15293238","362.197536858","343.156434848",403.177564216,5.595,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95482",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"6406-47-9",{"$error":"#N/A"},"CC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1",false,"reach_annex_iii","AEHAXKWVTORIOE-UHFFFAOYSA-N","InChI=1S/C16H14BrN3O2S/c1-10(21)18-13-5-7-14(8-6-13)19-16(23)20-15(22)11-3-2-4-12(17)9-11/h2-9H,1H3,(H,18,21)(H2,19,20,22,23)","CC(=O)Nc1ccc(cc1)NC(=S)NC(=O)c1cccc(c1)Br","AEHAXKWVTORIOE-UHFFFAOYSA-N","InChI=1S/C16H14BrN3O2S/c1-10(21)18-13-5-7-14(8-6-13)19-16(23)20-15(22)11-3-2-4-12(17)9-11/h2-9H,1H3,(H,18,21)(H2,19,20,22,23)","CC(=O)Nc1ccc(cc1)NC(=S)NC(=O)c1cccc(c1)Br","C16H14Br1N3O2S1",0,"390.999010348","392.0062868","413.988231428","409.032835906","389.991733896",450.012863264,3.497,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["20897",{"$error":"#N/A"},"Hexane-1-sulphonyl chloride",{"$error":"#N/A"},"14532-24-2",{"$error":"#N/A"},"CCCCCC[S](Cl)(=O)=O",false,"reach_annex_iii","AEHJDQSLTMFLQO-UHFFFAOYSA-N","InChI=1S/C6H13ClO2S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3","CCCCCCS(=O)(=O)Cl","AEHJDQSLTMFLQO-UHFFFAOYSA-N","InChI=1S/C6H13ClO2S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3","CCCCCCS(=O)(=O)Cl","C6H13Cl1O2S1",0,"184.032478096","185.039754548","207.021699176","202.066303654","183.025201644",243.046331012,2.497,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30199","30200","Pyridalyl","pyridalyl;Pyridine, 2-[3-[2,6-dichloro-4-[(3,3-dichloro-2-propen-1-yl)oxy]phenoxy]propoxy]-5-(trifluoromethyl)-","179101-81-6",{"$error":"#N/A"},"FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1;FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1",false,"kemimarket;stoffident;toxcast;norman;cp_cat","AEHJMNVBLRLZKK-UHFFFAOYSA-N","InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2","ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl","AEHJMNVBLRLZKK-UHFFFAOYSA-N","InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2","ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl","C18H14Cl4F3N1O3",0,"488.967988758","489.97526521","511.957209838","507.001814316","487.960712306",547.981841674,7.29,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 18; active_ingredient = 5; pesticide_conventional = 3; food_additive = 2; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 19; ACToR UseDB = 1"]
["43720",{"$error":"#N/A"},"Iso Sildenafil",{"$error":"#N/A"},"253178-46-0",{"$error":"#N/A"},"CCCC1=C2NC(=NC(=O)C2=NN1C)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1",false,"mzclouddb","AEHJOHLAUWUPQW-UHFFFAOYSA-N","InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)","CCCc1n(C)nc2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C","AEHJOHLAUWUPQW-UHFFFAOYSA-N","InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)","CCCc1n(C)nc2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C","C22H30N6O4S1",0,"474.20492423","475.212200682","497.19414531","492.238749788","473.197647778",533.218777146,3.475,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124624","124625","N-(4-(Acetylamino)-2-chloro-5-methoxyphenyl)-3-oxobutyramide","N-[4-(acetylamino)-2-chloro-5-methoxyphenyl]-3-oxobutyramide","84176-82-9",{"$error":"#N/A"},"COC1=C(NC(C)=O)C=C(Cl)C(NC(=O)CC(C)=O)=C1;COc1cc(NC(=O)CC(C)=O)c(Cl)cc1NC(C)=O",false,"kemimarket;reach_annex_iii","AEHKSCQHBUCHTF-UHFFFAOYSA-N","InChI=1S/C13H15ClN2O4/c1-7(17)4-13(19)16-10-6-12(20-3)11(5-9(10)14)15-8(2)18/h5-6H,4H2,1-3H3,(H,15,18)(H,16,19)","COc1cc(NC(=O)CC(=O)C)c(cc1NC(=O)C)Cl","AEHKSCQHBUCHTF-UHFFFAOYSA-N","InChI=1S/C13H15ClN2O4/c1-7(17)4-13(19)16-10-6-12(20-3)11(5-9(10)14)15-8(2)18/h5-6H,4H2,1-3H3,(H,15,18)(H,16,19)","COc1cc(NC(=O)CC(=O)C)c(cc1NC(=O)C)Cl","C13H15Cl1N2O4",0,"298.07203469","299.079311142","321.06125577","316.105860248","297.064758238",357.08588760600003,1.542,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70370","70371","Hydroxymetronidazole (MNZOH)","1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole","4812-40-2",{"$error":"#N/A"},"[O-][N+](=O)c1cnc(n1CCO)CO;OCCN1C(CO)=NC=C1[N+]([O-])=O",false,"norman;itnantibiotic;mzclouddb;ujibade","AEHPOYAOLCAMIU-UHFFFAOYSA-N","InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2","OCCn1c(CO)ncc1[N+](=O)[O-]","AEHPOYAOLCAMIU-UHFFFAOYSA-N","InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2","OCCn1c(CO)ncc1[N+](=O)[O-]","C6H9N3O4",0,"187.059305798","188.06658225","210.048526878","205.093131356","186.052029346",246.073158714,-1.18,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91845","91846","(Ethylthio)benzene","(ethylthio)benzene","622-38-8",{"$error":"#N/A"},"CCSC1=CC=CC=C1;CCSc1ccccc1",false,"kemimarket;reach_annex_iii","AEHWKBXBXYNPCX-UHFFFAOYSA-N","InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","CCSc1ccccc1","AEHWKBXBXYNPCX-UHFFFAOYSA-N","InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","CCSc1ccccc1","C8H10S1",0,"138.05032105","139.057597502","161.03954213","156.084146608","137.043044598",197.064173966,3.122,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92121",{"$error":"#N/A"},"Sodium 5-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-4-hydroxytoluene-3-sulphonate",{"$error":"#N/A"},"6232-55-9",{"$error":"#N/A"},"[Na+].CC1=CC(=N/NC2C(=NN(C2=O)c3ccccc3)C)\\C(=O)C(=C1)[S]([O-])(=O)=O",false,"reach_annex_iii","AEHYOONTKZPIIM-UHFFFAOYSA-N","InChI=1S/C17H16N4O5S/c1-10-8-13(16(22)14(9-10)27(24,25)26)18-19-15-11(2)20-21(17(15)23)12-6-4-3-5-7-12/h3-9,13,15H,1-2H3,(H,24,25,26)","CC1=CC(N=NC2C(=NN(C2=O)c2ccccc2)C)C(=O)C(=C1)S(=O)(=O)O","AEHYOONTKZPIIM-VHEBQXMUSA-N","InChI=1S/C17H16N4O5S/c1-10-8-13(16(22)14(9-10)27(24,25)26)18-19-15-11(2)20-21(17(15)23)12-6-4-3-5-7-12/h3-9,13,15H,1-2H3,(H,24,25,26)/b19-18+","CC1=CC(/N=N/C2C(=NN(C2=O)c2ccccc2)C)C(=O)C(=C1)S(=O)(=O)O","C17H16N4O5S1",0,"388.084140382","389.091416834","411.073361462","406.11796594","387.07686393",447.097993298,0.79,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108228","108229","Avilamycin C",{"$error":"#N/A"},"69787-80-0",{"$error":"#N/A"},"Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@H](OC4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[C@H]2[C@H]([C@@]([C@H](O1)C)(C(C)O)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C;COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@@](O)(C(C)O)[C@@H]2OCO[C@@H]42)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)C6=C(C)C(Cl)=C(O)C(Cl)=C6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O",false,"norman;itnantibiotic","AEIFATUAVHHRBC-UHFFFAOYSA-N","InChI=1S/C61H90Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-34,39-45,47-52,55-57,64-69,72H,15-20H2,1-14H3","COCC1OC(OC2OCC3C(C2OC(=O)C(C)C)OC2(O3)OC(C)C(C3C2OCO3)(O)C(O)C)C(C(C1OC1OC(C)C(C(C1O)OC1OC(C)C2C(C1)(C)OC1(O2)CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC(=O)c1c(C)c(Cl)c(c(c1OC)Cl)O)OC)O)OC","AEIFATUAVHHRBC-GYPCSUJESA-N","InChI=1S/C61H90Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-34,39-45,47-52,55-57,64-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,27?,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1","COC[C@H]1O[C@@H](O[C@@H]2OC[C@H]3[C@H]([C@H]2OC(=O)C(C)C)O[C@@]2(O3)O[C@H](C)[C@@]([C@H]3[C@H]2OCO3)(O)C(O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]2[C@](C1)(C)OC1(O2)C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)OC(=O)c1c(C)c(Cl)c(c(c1OC)Cl)O)OC)O)OC","C61H90Cl2O32",0,"1404.47922614","1405.486502592","1427.46844722","1422.513051698","1403.471949688",1463.493079056,-0.0750000000000003,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6812",{"$error":"#N/A"},"1,2-Octanediol","octane-1,2-diol;CAPRYLYL GLYCOL","1117-86-8",{"$error":"#N/A"},"CCCCCCC(O)CO",false,"eucosmetics;kemimarket;stoffident;tox21sl;toxcast;norman;cosing;cp_cat","AEIJTFQOBWATKX-UHFFFAOYSA-N","InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3","CCCCCCC(CO)O","AEIJTFQOBWATKX-UHFFFAOYSA-N","InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3","CCCCCCC(CO)O","C8H18O2",0,"146.130679816","147.137956268","169.119900896","164.164505374","145.123403364",205.144532732,1.886,"FALSE","lynx cream gel apollo = 1; lynx cream gel attract = 1; lynx shower gel smoothing = 1; simple facial cream protecting light moisturiser spf 15 = 1; simple kind to skin + beauty balm = 1; toniandguy messy salt spray (men) = 1; toniandguy volume plumping whip (glamour) = 1; toniandguy wave memoriser (classic) = 1; tresemme conditioner mend and restore (split remedy) = 1; tresemme mask mend and restore (split remedy) = 1; tresemme serum split end mend (split remedy) = 1; tresemme shampoo 7 day smooth (keratin smooth) = 1; tresemme shampoo mend and restore (split remedy) = 1; vaseline hand cream antibac = 1; vaseline hand cream uv protection = 1","ingredient list = 15","personal care: hair styling; NOC = 4; personal care: face cream/moisturizer; NOC = 2; personal care: hair conditioning treatment; NOC = 2; personal care: hand/body lotion; NOC = 2; personal care: shampoo; NOC = 2; personal care: hair conditioner; NOC = 1; personal care: hair styling; spray = 1","hair styling products for hold, shine, or texture = 4; hair conditioning and moisturizing treatments for occasional use = 2; lotions and creams primarily for hands and body = 2; moisturizers, lotions, and creams for primarily treating the face (excluding eye-specific products) = 2; shampoos, including dual shampoo/conditioner products = 2; body cleaners, washes, shower gels = 1; hair styling products for hold, shine, or texture (spray or aerosol formulation specified) = 1; rinse-out everyday hair conditioners (excluding combo shampoo/conditioner products) = 1","skin conditioner = 4","preservative = 9; hair conditioning agent = 3; skin conditioning agent = 3; emollient = 1; hairconditioning = 1; humectant = 1; skinconditioning = 1","personal_care = 17; cosmetics = 11; manufacturing = 5; detected = 3; pesticide = 3; chemical = 2; consumer_use = 2; eye = 2; face = 2; inert_ingredient = 2; lips = 2; lotion = 2; preservatives = 2; sunscreen = 2; wash = 2; biocidal = 1; body = 1; cleaning_washing = 1; drug = 1; fragrance = 1; human = 1; hygiene = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; laundry = 1; perfume = 1; personal_care_ACToRUseDB = 1; soap = 1","Retail Product Categories/Walmart = 11; ACToR Assays and Lists = 5; ACToR UseDB = 3; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; SPIN Industrial sector = 2; SPIN NACE = 2; SPIN UC62 = 2; Dow Chemical Company = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1; SPIN detpcat = 1"]
["109205",{"$error":"#N/A"},"Bromomethylcyclopropane","bromomethylcyclopropane","7051-34-5",{"$error":"#N/A"},"BrCC1CC1",false,"kemimarket;reach_annex_iii;cp_cat","AEILLAXRDHDKDY-UHFFFAOYSA-N","InChI=1S/C4H7Br/c5-3-4-1-2-4/h4H,1-3H2","BrCC1CC1","AEILLAXRDHDKDY-UHFFFAOYSA-N","InChI=1S/C4H7Br/c5-3-4-1-2-4/h4H,1-3H2","BrCC1CC1","C4H7Br1",0,"133.973113124","134.980389576","156.962334204","152.006938682","132.965836672",192.98696604,2.051,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["93440","93441","2-tert-Butylaniline","2-tert-butylaniline","6310-21-0",{"$error":"#N/A"},"CC(C)(C)C1=CC=CC=C1N;CC(C)(C)c1ccccc1N",false,"kemimarket;reach_annex_iii","AEIOZWYBDBVCGW-UHFFFAOYSA-N","InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3","Nc1ccccc1C(C)(C)C","AEIOZWYBDBVCGW-UHFFFAOYSA-N","InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3","Nc1ccccc1C(C)(C)C","C10H15N1",0,"149.12044949","150.127725942","172.10967057","167.154275048","148.113173038",208.134302406,2.811,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5115","5116;5117","1-(1H-pyrrol-2-yl)propan-1-one","2-Propionylpyrrole","1073-26-3",{"$error":"#N/A"},"CCC(=O)c1[nH]ccc1;CCC(=O)C1=CC=CN1;CCC(=O)c1ccc[nH]1",false,"reach_annex_iii;cp_cat;kemimarket;efsa","AEJPPSRYXGEVDT-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3","CCC(=O)c1ccc[nH]1","AEJPPSRYXGEVDT-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3","CCC(=O)c1ccc[nH]1","C7H9N1O1",0,"123.068413918","124.07569037","146.057634998","141.102239476","122.061137466",182.082266834,0.962,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 4; flavor = 3; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["3497","3498","Benzenepropanol, .alpha.-ethyl-.alpha.-methyl-","PHENETHYL METHYL ETHYL CARBINOL;3-methyl-1-phenylpentan-3-ol;3-Methyl-1-phenylpentan-3-ol;3-Methyl-1-phenylpentan-3-ol.","10415-87-9",{"$error":"#N/A"},"CCC(C)(O)CCC1=CC=CC=C1;CCC(C)(O)CCc1ccccc1",false,"eucosmetics;efsa;norman;cosing;reach_annex_iii;cp_cat","AEJRTNBCFUOSEM-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3","CCC(CCc1ccccc1)(O)C","AEJRTNBCFUOSEM-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3","CCC(CCc1ccccc1)(O)C","C12H18O1",0,"178.135765196","179.143041648","201.124986276","196.169590754","177.128488744",237.149618112,2.962,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 8","flavorant = 6; fragrance = 1; perfuming = 1","food_additive = 2; food_contact = 2; consumer_use = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 5; ACToR UseDB = 1"]
["27369",{"$error":"#N/A"},"1-(methylamino)propan-2-ol",{"$error":"#N/A"},"16667-45-1",{"$error":"#N/A"},"CNCC(C)O",false,"reach_annex_iii","AEKHFLDILSDXBL-UHFFFAOYSA-N","InChI=1S/C4H11NO/c1-4(6)3-5-2/h4-6H,3H2,1-2H3","CNCC(O)C","AEKHFLDILSDXBL-UHFFFAOYSA-N","InChI=1S/C4H11NO/c1-4(6)3-5-2/h4-6H,3H2,1-2H3","CNCC(O)C","C4H11N1O1",0,"89.084063982","90.091340434","112.073285062","107.11788954","88.07678753",148.097916898,-0.425,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122110",{"$error":"#N/A"},"PUBCHEM_13075981","5H-Dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-3,5,17-triol, octadecahydro-17-(3-hydroxy-1-propynyl)-10,13-dimethyl-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-","82543-17-7",{"$error":"#N/A"},"C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)C#CCO",false,"stoffident","AEKIUMMMGNCKSL-UHFFFAOYSA-N","InChI=1S/C24H34O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,4-5,7-12H2,1-2H3","OCC#CC1(O)C2CC2C2C1(C)CCC1C2C2CC2C2(C1(C)CCC(C2)O)O","AEKIUMMMGNCKSL-FQKVVJEISA-N","InChI=1S/C24H34O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,4-5,7-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1","OCC#C[C@]1(O)[C@H]2C[C@H]2[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H]2C[C@H]2[C@]2([C@]1(C)CC[C@@H](C2)O)O","C24H34O4",0,"386.245709568","387.25298602","409.234930648","404.279535126","385.238433116",445.259562484,2.106,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122111",{"$error":"#N/A"},"PUBCHEM_13075981","5H-Dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-3,5,17-triol, octadecahydro-17-(3-hydroxy-1-propynyl)-10,13-dimethyl-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-","82543-17-7",{"$error":"#N/A"},"CC12CCC3C(C4CC4C4(O)CC(O)CCC34C)C1C1CC1C2(O)C#CCO",false,"norman","AEKIUMMMGNCKSL-UHFFFAOYSA-N","InChI=1S/C24H34O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,4-5,7-12H2,1-2H3","OCC#CC1(O)C2CC2C2C1(C)CCC1C2C2CC2C2(C1(C)CCC(C2)O)O","AEKIUMMMGNCKSL-UHFFFAOYSA-N","InChI=1S/C24H34O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,4-5,7-12H2,1-2H3","OCC#CC1(O)C2CC2C2C1(C)CCC1C2C2CC2C2(C1(C)CCC(C2)O)O","C24H34O4",0,"386.245709568","387.25298602","409.234930648","404.279535126","385.238433116",445.259562484,2.106,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42330",{"$error":"#N/A"},"3-(2-thienyl)acrylamide",{"$error":"#N/A"},"24654-26-0",{"$error":"#N/A"},"NC(=O)/C=C/c1sccc1",false,"reach_annex_iii","AEKLLKXWNJVXKT-UHFFFAOYSA-N","InChI=1S/C7H7NOS/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H2,8,9)","NC(=O)C=Cc1cccs1","AEKLLKXWNJVXKT-ONEGZZNKSA-N","InChI=1S/C7H7NOS/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H2,8,9)/b4-3+","NC(=O)/C=C/c1cccs1","C7H7N1O1S1",0,"153.024834584","154.032111036","176.014055664","171.058660142","152.017558132",212.0386875,0.243,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80113",{"$error":"#N/A"},"3-(phenylmethylene)octan-2-one",{"$error":"#N/A"},"54951-59-6",{"$error":"#N/A"},"CCCCC\\C(=C\\c1ccccc1)C(C)=O",false,"reach_annex_iii","AEKMJNFNQGGLDT-UHFFFAOYSA-N","InChI=1S/C15H20O/c1-3-4-6-11-15(13(2)16)12-14-9-7-5-8-10-14/h5,7-10,12H,3-4,6,11H2,1-2H3","CCCCCC(=Cc1ccccc1)C(=O)C","AEKMJNFNQGGLDT-QINSGFPZSA-N","InChI=1S/C15H20O/c1-3-4-6-11-15(13(2)16)12-14-9-7-5-8-10-14/h5,7-10,12H,3-4,6,11H2,1-2H3/b15-12-","CCCCC/C(=C/c1ccccc1)/C(=O)C","C15H20O1",0,"216.15141526","217.158691712","239.14063634","234.185240818","215.144138808",275.165268176,4.523,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3666","3667","1-benzyl-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide","1-Benzyl-4-((4-chlorophenyl)amino)piperidine-4-carboxamide","1045-51-8",{"$error":"#N/A"},"NC(=O)C1(CCN(CC1)Cc2ccccc2)Nc3ccc(Cl)cc3;NC(=O)C1(CCN(CC2=CC=CC=C2)CC1)NC1=CC=C(Cl)C=C1",false,"reach_annex_iii;kemimarket","AEKOWUCMHAZKCM-UHFFFAOYSA-N","InChI=1S/C19H22ClN3O/c20-16-6-8-17(9-7-16)22-19(18(21)24)10-12-23(13-11-19)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H2,21,24)","Clc1ccc(cc1)NC1(CCN(CC1)Cc1ccccc1)C(=O)N","AEKOWUCMHAZKCM-UHFFFAOYSA-N","InChI=1S/C19H22ClN3O/c20-16-6-8-17(9-7-16)22-19(18(21)24)10-12-23(13-11-19)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H2,21,24)","Clc1ccc(cc1)NC1(CCN(CC1)Cc1ccccc1)C(=O)N","C19H22Cl1N3O1",0,"343.145140064","344.152416516","366.134361144","361.178965622","342.137863612",402.15899298,2.803,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11238",{"$error":"#N/A"},"3-[[4-[[2-chloro-4-(methylsulphonyl)phenyl]azo]-3-methylphenyl]ethylamino]propiononitrile",{"$error":"#N/A"},"12223-30-2",{"$error":"#N/A"},"CCN(CCC#N)c1ccc(N=Nc2ccc(cc2)[S](C)(=O)=O)c(C)c1Cl",false,"reach_annex_iii","AEKPJOFWOXYCQJ-UHFFFAOYSA-N","InChI=1S/C19H21ClN4O2S/c1-4-24(13-5-12-21)18-11-10-17(14(2)19(18)20)23-22-15-6-8-16(9-7-15)27(3,25)26/h6-11H,4-5,13H2,1-3H3","N#CCCN(c1ccc(c(c1Cl)C)N=Nc1ccc(cc1)S(=O)(=O)C)CC","AEKPJOFWOXYCQJ-UHFFFAOYSA-N","InChI=1S/C19H21ClN4O2S/c1-4-24(13-5-12-21)18-11-10-17(14(2)19(18)20)23-22-15-6-8-16(9-7-15)27(3,25)26/h6-11H,4-5,13H2,1-3H3","N#CCCN(c1ccc(c(c1Cl)C)N=Nc1ccc(cc1)S(=O)(=O)C)CC","C19H21Cl1N4O2S1",0,"404.107374392","405.114650844","427.096595472","422.14119995","403.10009794",463.121227308,4.291,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13414","13415","FABESETRON","Fabesetron","129300-27-2",{"$error":"#N/A"},"Cc1[nH]cnc1C[C@H]2CCc3n(C2=O)c4ccccc4c3C;CC1=C(C[C@H]2CCC3=C(C)C4=C(C=CC=C4)N3C2=O)N=CN1",false,"cp_cat;mzclouddb","AEKQMJRJRAHOAP-UHFFFAOYSA-N","InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)","Cc1[nH]cnc1CC1CCc2n(C1=O)c1ccccc1c2C","AEKQMJRJRAHOAP-CYBMUJFWSA-N","InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1","Cc1[nH]cnc1C[C@H]1CCc2n(C1=O)c1ccccc1c2C","C18H19N3O1",0,"293.152812258","294.16008871","316.142033338","311.186637816","292.145535806",352.166665174,2.618,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["109358",{"$error":"#N/A"},"1,9-Dichlorodibenzofuran",{"$error":"#N/A"},"70648-14-5",{"$error":"#N/A"},"ClC1=C2C(OC3=CC=CC(Cl)=C23)=CC=C1",false,"t3db","AEKSGHBVWJHELW-UHFFFAOYSA-N","InChI=1S/C12H6Cl2O/c13-7-3-1-5-9-11(7)12-8(14)4-2-6-10(12)15-9/h1-6H","Clc1cccc2c1c1c(Cl)cccc1o2","AEKSGHBVWJHELW-UHFFFAOYSA-N","InChI=1S/C12H6Cl2O/c13-7-3-1-5-9-11(7)12-8(14)4-2-6-10(12)15-9/h1-6H","Clc1cccc2c1c1c(Cl)cccc1o2","C12H6Cl2O1",0,"235.979570232","236.986846684","258.968791312","254.01339579","234.97229378",294.993423148,4.665,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9542",{"$error":"#N/A"},"4-fluorobenzonitrile",{"$error":"#N/A"},"1194-02-1",{"$error":"#N/A"},"Fc1ccc(cc1)C#N",false,"reach_annex_iii","AEKVBBNGWBBYLL-UHFFFAOYSA-N","InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H","N#Cc1ccc(cc1)F","AEKVBBNGWBBYLL-UHFFFAOYSA-N","InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H","N#Cc1ccc(cc1)F","C7H4F1N1",0,"121.032777338","122.04005379","144.021998418","139.066602896","120.025500886",180.046630254,1.906,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54746",{"$error":"#N/A"},"Methyl (2E,5E)-hepta-2,5-dienoate",{"$error":"#N/A"},"32793-93-4",{"$error":"#N/A"},"COC(=O)\\C=C\\C\\C=C\\C",false,"reach_annex_iii","AEKZTVSCWKESCZ-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-4,6-7H,5H2,1-2H3","CC=CCC=CC(=O)OC","AEKZTVSCWKESCZ-FZWLCVONSA-N","InChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+","C/C=C/C/C=C/C(=O)OC","C8H12O2",0,"140.083729624","141.091006076","163.072950704","158.117555182","139.076453172",199.09758254,2.437,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16589",{"$error":"#N/A"},"tranylcypromine sulphate",{"$error":"#N/A"},"13492-01-8",{"$error":"#N/A"},"[NH3+][C@H]1C[C@@H]1c2ccccc2.[NH3+][C@@H]3C[C@H]3c4ccccc4.[O-][S]([O-])(=O)=O",true,"cp_cat","AELCINSCMGFISI-UHFFFAOYSA-N","InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2","NC1CC1c1ccccc1","AELCINSCMGFISI-BDAKNGLRSA-N","InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m1/s1","N[C@H]1C[C@@H]1c1ccccc1","C9H11N1",0,"133.089149362","134.096425814","156.078370442","151.12297492","132.08187291",192.103002278,1.357,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16589","24006;60605","tranylcypromine sulphate","Tranylcypromine;tranylcypromine;TRANYLCYPROMINE","13492-01-8","155-09-9;3721-26-4","[NH3+][C@H]1C[C@@H]1c2ccccc2.[NH3+][C@@H]3C[C@H]3c4ccccc4.[O-][S]([O-])(=O)=O;N[C@@H]1C[C@H]1C1=CC=CC=C1;N[C@@H]1C[C@H]1c2ccccc2",true,"cp_cat;kemimarket;stoffident;swisspharma","AELCINSCMGFISI-UHFFFAOYSA-N","InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2","NC1CC1c1ccccc1","AELCINSCMGFISI-DTWKUNHWSA-N","InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1","N[C@@H]1C[C@H]1c1ccccc1","C9H11N1",0,"133.089149362","134.096425814","156.078370442","151.12297492","132.08187291",192.103002278,1.357,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 13; food = 4; antidepressant = 2; cosmetics = 2; drug_ACToRUseDB = 2; personal_care = 2; prohibited_ASEAN = 2; antianxiety = 1; monoamine = 1; oxidase_inhibitor = 1","ACToR Assays and Lists = 15; Drugbank = 4; ACToR UseDB = 2"]
["24005","24007;24008","Tranylcypromine","tranylcypromine","155-09-9",{"$error":"#N/A"},"[H][C@@]1(N)CC1([H])C1=CC=CC=C1;N[C@@H]1CC1c1ccccc1;N[C@@H]1CC1c2ccccc2",false,"t3db;norman;reach_annex_iii;cp_cat","AELCINSCMGFISI-UHFFFAOYSA-N","InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2","NC1CC1c1ccccc1","AELCINSCMGFISI-YGPZHTELSA-N","InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8?,9-/m1/s1","N[C@@H]1CC1c1ccccc1","C9H11N1",0,"133.089149362","134.096425814","156.078370442","151.12297492","132.08187291",192.103002278,1.357,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117521",{"$error":"#N/A"},"epinephrine sulfate",{"$error":"#N/A"},"77469-50-2",{"$error":"#N/A"},"CNC[C@H](O)c1ccc(O[S](O)(=O)=O)c(O)c1",false,"cp_cat","AELFRHHZGTVYGJ-UHFFFAOYSA-N","InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)","CNCC(c1ccc(c(c1)O)OS(=O)(=O)O)O","AELFRHHZGTVYGJ-QMMMGPOBSA-N","InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1","CNC[C@@H](c1ccc(c(c1)O)OS(=O)(=O)O)O","C9H13N1O6S1",0,"263.046357876","264.053634328","286.035578956","281.080183434","262.039081424",322.060210792,-1.569,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112635",{"$error":"#N/A"},"eltenac",{"$error":"#N/A"},"72895-88-6",{"$error":"#N/A"},"OC(=O)Cc1cscc1Nc2c(Cl)cccc2Cl",false,"cp_cat","AELILMBZWCGOSB-UHFFFAOYSA-N","InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)","OC(=O)Cc1cscc1Nc1c(Cl)cccc1Cl","AELILMBZWCGOSB-UHFFFAOYSA-N","InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)","OC(=O)Cc1cscc1Nc1c(Cl)cccc1Cl","C12H9Cl2N1O2S1",0,"300.973104688","301.98038114","323.962325768","319.006930246","299.965828236",359.986957604,3.622,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["95100",{"$error":"#N/A"},"3-ethyl-2-[2-[[3-(2-hydroxyethyl)-6-methoxy-5-methyl-3H-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methylbenzothiazolium iodide",{"$error":"#N/A"},"63815-94-1",{"$error":"#N/A"},"[I-].CCC(C=C1Sc2cc(OC)c(C)cc2N1CCO)=Cc3sc4cc(OC)c(C)cc4[n+]3CC",false,"reach_annex_iii","AELVMMNAXGMNRK-UHFFFAOYSA-N","InChI=1S/C27H33N2O3S2/c1-7-19(13-26-28(8-2)20-11-17(3)22(31-5)15-24(20)33-26)14-27-29(9-10-30)21-12-18(4)23(32-6)16-25(21)34-27/h11-16,30H,7-10H2,1-6H3/q+1","OCCn1c(=CC(=Cc2sc3c([n+]2CC)cc(c(c3)OC)C)CC)sc2c1cc(C)c(c2)OC","AELVMMNAXGMNRK-UHFFFAOYSA-N","InChI=1S/C27H33N2O3S2/c1-7-19(13-26-28(8-2)20-11-17(3)22(31-5)15-24(20)33-26)14-27-29(9-10-30)21-12-18(4)23(32-6)16-25(21)34-27/h11-16,30H,7-10H2,1-6H3/q+1","OCCn1c(=CC(=Cc2sc3c([n+]2CC)cc(c(c3)OC)C)CC)sc2c1cc(C)c(c2)OC","C27H33N2O3S2",1,"497.193259396","498.200535848","520.182480476","515.227084954","496.185982944",556.207112312,6.308,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93191","93192","4-Androstene-3,17-dione","Androstenedione;4-Androstenedione","63-05-8",{"$error":"#N/A"},"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C;C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O",false,"dntscreen;kemimarket;massbankref;mzclouddb;nemilist;oehha;stoffident;tox21sl;toxcast;t3db;norman;cp_cat","AEMFNILZOJDQLW-UHFFFAOYSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C","AEMFNILZOJDQLW-QAGGRKNESA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C","C19H26O2",0,"286.193280072","287.200556524","309.182501152","304.22710563","285.18600362",345.207132988,3.028,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 7; dea_abuse_concern = 6; human_metabolite = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 9; ACToR UseDB = 1"]
["47437","47438","Propanenitrile, 3-[[2-(2-cyanoethoxy)ethyl]phenylamino]-","3-[[2-(2-cyanoethoxy)ethyl]phenylamino]propiononitrile","27419-90-5",{"$error":"#N/A"},"N#CCCOCCN(CCC#N)C1=CC=CC=C1;N#CCCOCCN(CCC#N)c1ccccc1",false,"kemimarket;reach_annex_iii","AEMNOPYAEDEKIP-UHFFFAOYSA-N","InChI=1S/C14H17N3O/c15-8-4-10-17(11-13-18-12-5-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2","N#CCCOCCN(c1ccccc1)CCC#N","AEMNOPYAEDEKIP-UHFFFAOYSA-N","InChI=1S/C14H17N3O/c15-8-4-10-17(11-13-18-12-5-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2","N#CCCOCCN(c1ccccc1)CCC#N","C14H17N3O1",0,"243.137162194","244.144438646","266.126383274","261.170987752","242.129885742",302.15101511,1.343,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["132877","141333","polygalacturonic acid","Bis(alpha-D-galacturonato-O4,O6)magnesium;Bis(a-D-galacturonato-O4,O6)magnesium","9046-38-2","95100-20-2","O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O;[Mg++].O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O.O[C@H]1O[C@@H]([C@H]([O-])[C@H](O)[C@H]1O)C(O)=O",false,"cp_cat;kemimarket","AEMOLEFTQBMNLQ-UHFFFAOYSA-N","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)","OC1OC(C(=O)O)C(C(C1O)O)O","AEMOLEFTQBMNLQ-BKBMJHBISA-N","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1","O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O","C6H10O7",0,"194.04265266","195.049929112","217.03187374","212.076478218","193.035376208",253.056505576,-1.54,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22454",{"$error":"#N/A"},"Galacturonic acid","Galacturonic Acid","14982-50-4",{"$error":"#N/A"},"O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O",false,"reach_annex_iii;cp_cat","AEMOLEFTQBMNLQ-UHFFFAOYSA-N","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)","OC1OC(C(=O)O)C(C(C1O)O)O","AEMOLEFTQBMNLQ-DTEWXJGMSA-N","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1","O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O","C6H10O7",0,"194.04265266","195.049929112","217.03187374","212.076478218","193.035376208",253.056505576,-1.54,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76138","76139;84047;104669","Niflumic acid met 7 -194","D-glucopyranuronic acid;DL-Glucuronic acid;glucuronic acid;Glucuronic acid;GLUCURONIC ACID;D-Galacturonic acid;GALACTURONIC ACID;D-galactopyranuronic acid","528-16-5","576-37-4;685-73-4","OC1C(O)C(O)C(O)C(C(O)=O)O1;OC1OC(C(O)C(O)C1O)C(O)=O",false,"norman;reach_annex_iii;cosing;cp_cat","AEMOLEFTQBMNLQ-UHFFFAOYSA-N","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)","OC1OC(C(=O)O)C(C(C1O)O)O","AEMOLEFTQBMNLQ-UHFFFAOYSA-N","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)","OC1OC(C(=O)O)C(C(C1O)O)O","C6H10O7",0,"194.04265266","195.049929112","217.03187374","212.076478218","193.035376208",253.056505576,-1.54,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141333",{"$error":"#N/A"},"Bis(alpha-D-galacturonato-O4,O6)magnesium","Bis(a-D-galacturonato-O4,O6)magnesium","95100-20-2",{"$error":"#N/A"},"[Mg++].O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O.O[C@H]1O[C@@H]([C@H]([O-])[C@H](O)[C@H]1O)C(O)=O",true,"kemimarket","AEMOLEFTQBMNLQ-UHFFFAOYSA-N","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)","OC1OC(C(=O)O)C(C(C1O)O)O","AEMOLEFTQBMNLQ-VKWJUBDSSA-N","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2?,3+,4-,6-/m0/s1","O[C@H]1O[C@H](C(=O)O)C([C@@H]([C@H]1O)O)O","C6H10O7",0,"194.04265266","195.049929112","217.03187374","212.076478218","193.035376208",253.056505576,-1.54,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36492","36493","Acetamide, N-(2-nitrosophenyl)-","N-(2-nitrosophenyl)acetamide","21354-01-8",{"$error":"#N/A"},"CC(=O)NC1=C(C=CC=C1)N=O;CC(=O)Nc1ccccc1N=O",false,"kemimarket;reach_annex_iii","AEMQSBVTDQQBGB-UHFFFAOYSA-N","InChI=1S/C8H8N2O2/c1-6(11)9-7-4-2-3-5-8(7)10-12/h2-5H,1H3,(H,9,11)","O=Nc1ccccc1NC(=O)C","AEMQSBVTDQQBGB-UHFFFAOYSA-N","InChI=1S/C8H8N2O2/c1-6(11)9-7-4-2-3-5-8(7)10-12/h2-5H,1H3,(H,9,11)","O=Nc1ccccc1NC(=O)C","C8H8N2O2",0,"164.058577516","165.065853968","187.047798596","182.092403074","163.051301064",223.072430432,1.245,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32965","44822;45226;48701;57932;63762;93426;97362;100694;102246;102671;103513;104308;105618;118990;118991;118992","Potassium hydroxyacetate","potassium hydroxyacetate;POLY(GLYCOLIC ACID);Glycolic acid sodium salt;Sodium glycollate;sodium glycollate;SODIUM GLYCOLATE;AMMONIUM GLYCOLATE;Acetic acid, 2-hydroxy-, ammonium salt (1:1);Lithium hydroxyacetate;Dihydroxyacetaldehyde;4-[(m-aminophenyl)azo]benzene-1,3-diamine hydroxyacetate;Morpholinium hydroxyacetate;Hydroxyacetic acid, compound with 4,4'-[m-phenylenebis(azo)]bis(benzene-1,3-diamine) acetate formate;(2-hydroxyethyl)ammonium hydroxyacetate;tris(2-hydroxyethyl)ammonium hydroxyacetate;Acetic acid, hydroxy-, reaction products with triethanolamine;Acetic acid ethenyl ester, polymer with ethenol, cyclic acetal with butanal;Glycolic acid;glycollic acid;GLYCOLIC ACID;Glycollic acid","1932-50-9","25904-89-6;26124-68-5;2836-32-0;35249-89-9;39663-84-8;631-59-4;65122-46-5;67785-98-2;68083-37-4;68141-00-4;68299-02-5;68442-62-6;68648-78-2;79-14-1","[K+].OCC([O-])=O;[K+].OC(=O)C[O-];OCC(O)=O;[Na+].OCC([O-])=O;[NH4+].OCC([O-])=O;[Li+].OCC([O-])=O;OC(O)C=O;Nc1cccc(c1)N=Nc2ccc(N)cc2N.OCC(O)=O;OCC(O)=O.C1COCCN1;CC(O)=O.Nc1ccc(N=Nc2cccc(c2)N=Nc3ccc(N)cc3N)c(N)c1.OCC(O)=O.OC=O;NCCO.OCC(O)=O;OCCN(CCO)CCO.OCC(O)=O;OCCN(CCO)CCO.OCC([O-])=O;CCCC=O.CC(=O)OC=C.OC=C(O)O;C(C(=O)O)O",false,"reach_annex_iii;cp_cat;kemimarket;cosing;efsa;eucosmetics;mzclouddb;nioshicsc;stoffident;tox21sl;toxcast;norman;oecd_hpv;t3db","AEMRFAOFKBGASW-UHFFFAOYSA-N","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)","OCC(=O)O","AEMRFAOFKBGASW-UHFFFAOYSA-N","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)","OCC(=O)O","C2H4O3",0,"76.016043988","77.02332044","99.005265068","94.049869546","75.008767536",135.029896904,-1.117,"FALSE","kaboom shower tub mtr ing en = 196; st ives scrub renew and firm = 196","ingredient list = 392","inside the home: bathroom cleaner; NOC = 196; personal care: face scrub; NOC = 196","bathtub, tile, and toilet surface cleaners = 196; facial cleansing products containing exfoliating particles (excluding products for acne) = 196","buffer = 1372","antibacterial agent = 196; antimicrobial = 196; buffering = 196; buffering agent = 196; cleaner = 196; cleaning agent ph adjuster = 196; pH adjuster = 196; pH regulating agent = 196; skin conditioning agent = 196","manufacturing = 495; cleaning_washing = 306; pesticide = 189; metals = 90; personal_care = 90; industrial = 81; surface_treatment = 72; consumer_use = 63; cosmetics = 54; food = 54; agricultural = 45; beverage = 45; chemical = 45; electrical = 45; paper = 45; process_regulator = 45; textile = 45; active_ingredient = 36; colorant = 36; detergent = 36; inert_ingredient = 36; resource_extraction = 36; water_treatment = 36; adhesive = 27; antimicrobial = 27; biocide = 27; building_material = 27; facility = 27; food_contact = 27; food_service = 27; gas = 27; raw_material = 27; soap = 27; animal = 18; automotive_care = 18; construction = 18; crop = 18; detected = 18; disinfectant = 18; drug = 18; face = 18; filler = 18; flooring = 18; fluid_property_modulator = 18; food_production = 18; fuel = 18; human_metabolite = 18; hunting = 18; lotion = 18; oil = 18; plastics = 18; polish = 18; solvent = 18; toilets = 18; wash = 18; antimicrobial_ACToRUseDB = 9; antioxidant = 9; bathroom = 9; body = 9; casting_agent = 9; child_use = 9; cigarettes = 9; computer = 9; consumer_use_ACToRUseDB = 9; cream = 9; dishwashing = 9; drug_ACToRUseDB = 9; electronics = 9; enclosed = 9; export = 9; furniture = 9; hand = 9; industrial_manufacturing_ACToRUseDB = 9; inert_ACToRUseDB = 9; insulation = 9; keratolytic = 9; laboratory = 9; machines = 9; minerals = 9; mining = 9; non_agricultural = 9; oxidant = 9; perfume = 9; pesticide_ACToRUseDB = 9; photographic = 9; preservatives = 9; printing = 9; radio = 9; rubber = 9; skin = 9; softener = 9; stoves = 9; TV = 9; wood = 9","SPIN Industrial sector = 378; SPIN detpcat = 333; ACToR Assays and Lists = 270; SPIN NACE = 261; SPIN UC62 = 135; Retail Product Categories/Walmart = 99; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 81; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 72; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 63; ACToR UseDB = 54; Drugbank = 9; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 9"]
["35417",{"$error":"#N/A"},"2-propylpyridine 1-oxide",{"$error":"#N/A"},"20609-07-8",{"$error":"#N/A"},"CCCc1cccc[n+]1[O-]",false,"reach_annex_iii","AEMUJNMHHWNVSA-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5H2,1H3","CCCc1cccc[n+]1[O-]","AEMUJNMHHWNVSA-UHFFFAOYSA-N","InChI=1S/C8H11NO/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5H2,1H3","CCCc1cccc[n+]1[O-]","C8H11N1O1",0,"137.084063982","138.091340434","160.073285062","155.11788954","136.07678753",196.097916898,2.472,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103209",{"$error":"#N/A"},"Sodium 3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-1-naphthyl]azo]benzenesulphonate",{"$error":"#N/A"},"68227-55-4",{"$error":"#N/A"},"[Na+].COc1ccccc1NC(=O)C2=Cc3ccccc3C(=N/Nc4cccc(c4)[S]([O-])(=O)=O)\\C2=O",false,"reach_annex_iii","AENDVISHWGGOBY-UHFFFAOYSA-N","InChI=1S/C24H19N3O6S/c1-33-21-12-5-4-11-20(21)25-24(29)19-13-15-7-2-3-10-18(15)22(23(19)28)27-26-16-8-6-9-17(14-16)34(30,31)32/h2-14,22H,1H3,(H,25,29)(H,30,31,32)","COc1ccccc1NC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1cccc(c1)S(=O)(=O)O","AENDVISHWGGOBY-CYYJNZCTSA-N","InChI=1S/C24H19N3O6S/c1-33-21-12-5-4-11-20(21)25-24(29)19-13-15-7-2-3-10-18(15)22(23(19)28)27-26-16-8-6-9-17(14-16)34(30,31)32/h2-14,22H,1H3,(H,25,29)(H,30,31,32)/b27-26+","COc1ccccc1NC(=O)C1=Cc2ccccc2C(C1=O)/N=N/c1cccc(c1)S(=O)(=O)O","C24H19N3O6S1",0,"477.099456088","478.10673254","500.088677168","495.133281646","476.092179636",536.113309004,3.158,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52104","52105","2,3-Dimethyl-1-(4-nitrophenyl)-3-pyrazolin-5-one","2,3-dimethyl-1-(4-nitrophenyl)-3-pyrazolin-5-one","30672-30-1",{"$error":"#N/A"},"CN1N(C(=O)C=C1C)C1=CC=C(C=C1)[N+]([O-])=O;CN1N(C(=O)C=C1C)c2ccc(cc2)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AENIZEZXKCBOIO-UHFFFAOYSA-N","InChI=1S/C11H11N3O3/c1-8-7-11(15)13(12(8)2)9-3-5-10(6-4-9)14(16)17/h3-7H,1-2H3","Cc1cc(=O)n(n1C)c1ccc(cc1)[N+](=O)[O-]","AENIZEZXKCBOIO-UHFFFAOYSA-N","InChI=1S/C11H11N3O3/c1-8-7-11(15)13(12(8)2)9-3-5-10(6-4-9)14(16)17/h3-7H,1-2H3","Cc1cc(=O)n(n1C)c1ccc(cc1)[N+](=O)[O-]","C11H11N3O3",0,"233.080041242","234.087317694","256.069262322","251.1138668","232.07276479",292.093894158,1.213,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56723","56724;140374","4-(1,4-dihydro-4-oxo-2-thioxo-3(2H)-quinazolinyl)benzenesulphonic acid","4-(1,4-Dihydro-4-oxo-2-thioxo-3(2H)-quinazolinyl)benzenesulphonic acid;Ammonium 4-(1,4-dihydro-4-oxo-2-thioxo-3(2H)-quinazolinyl)benzenesulphonate","34330-07-9","94276-05-8","O[S](=O)(=O)c1ccc(cc1)N2C(=S)Nc3ccccc3C2=O;OS(=O)(=O)C1=CC=C(C=C1)N1C(=S)NC2=CC=CC=C2C1=O;[NH4+].[O-][S](=O)(=O)c1ccc(cc1)N2C(=S)Nc3ccccc3C2=O",false,"reach_annex_iii;kemimarket","AENMRVKTNNJRNW-UHFFFAOYSA-N","InChI=1S/C14H10N2O4S2/c17-13-11-3-1-2-4-12(11)15-14(21)16(13)9-5-7-10(8-6-9)22(18,19)20/h1-8H,(H,15,21)(H,18,19,20)","S=c1[nH]c2ccccc2c(=O)n1c1ccc(cc1)S(=O)(=O)O","AENMRVKTNNJRNW-UHFFFAOYSA-N","InChI=1S/C14H10N2O4S2/c17-13-11-3-1-2-4-12(11)15-14(21)16(13)9-5-7-10(8-6-9)22(18,19)20/h1-8H,(H,15,21)(H,18,19,20)","S=c1[nH]c2ccccc2c(=O)n1c1ccc(cc1)S(=O)(=O)O","C14H10N2O4S2",0,"334.00819828","335.015474732","356.99741936","352.042023838","333.000921828",393.022051196,2.695,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60091","77638;77639","2-ethylthioisonicotinamide monohydrochloride","Ethionamide","3684-73-9","536-33-4","[H+].[Cl-].CCc1cc(ccn1)C(N)=S;CCC1=NC=CC(=C1)C(N)=S;CCc1cc(ccn1)C(N)=S",false,"reach_annex_iii;kemimarket;oehha;tox21sl;toxcast;cp_cat","AEOCXXJPGCBFJA-UHFFFAOYSA-N","InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)","CCc1nccc(c1)C(=S)N","AEOCXXJPGCBFJA-UHFFFAOYSA-N","InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)","CCc1nccc(c1)C(=S)N","C8H10N2S1",0,"166.05646907","167.063745522","189.04569015","184.090294628","165.049192618",225.070321986,0.793,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 8; cosmetics = 2; personal_care = 2; prohibited_ASEAN = 2; antitubercular = 1; drug_ACToRUseDB = 1; fatty_acid = 1; leprostatic = 1; synthesis_inhibitor = 1","ACToR Assays and Lists = 7; Drugbank = 3; ACToR UseDB = 1"]
["131277",{"$error":"#N/A"},"Phenol, 3-[(1S)-1-(methylamino)ethyl]-","3-[(1S)-1-(methylamino)ethyl]phenol","894079-42-6",{"$error":"#N/A"},"CNC(C)c1cccc(O)c1",false,"norman","AEOMELCUDZBIFY-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(10-2)8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3","CNC(c1cccc(c1)O)C","AEOMELCUDZBIFY-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(10-2)8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3","CNC(c1cccc(c1)O)C","C9H13N1O1",0,"151.099714046","152.106990498","174.088935126","169.133539604","150.092437594",210.113566962,1.654,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["131276",{"$error":"#N/A"},"Phenol, 3-[(1S)-1-(methylamino)ethyl]-","3-[(1S)-1-(methylamino)ethyl]phenol","894079-42-6",{"$error":"#N/A"},"CN[C@@H](C)C1=CC(O)=CC=C1",false,"stoffident","AEOMELCUDZBIFY-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(10-2)8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3","CNC(c1cccc(c1)O)C","AEOMELCUDZBIFY-ZETCQYMHSA-N","InChI=1S/C9H13NO/c1-7(10-2)8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3/t7-/m0/s1","CN[C@H](c1cccc(c1)O)C","C9H13N1O1",0,"151.099714046","152.106990498","174.088935126","169.133539604","150.092437594",210.113566962,1.654,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55800",{"$error":"#N/A"},"CICLOPRAMINE",{"$error":"#N/A"},"33545-56-1",{"$error":"#N/A"},"CNC1CCN2c3ccccc3CCc4cccc1c24",false,"cp_cat","AEOOLRRTECSMIN-UHFFFAOYSA-N","InChI=1S/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3","CNC1CCN2c3c1cccc3CCc1c2cccc1","AEOOLRRTECSMIN-UHFFFAOYSA-N","InChI=1S/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3","CNC1CCN2c3c1cccc3CCc1c2cccc1","C18H20N2",0,"264.16264866","265.169925112","287.15186974","282.196474218","263.155372208",323.176501576,3.582,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52487",{"$error":"#N/A"},"N-(2-(2-Oxoimidazolidin-1-yl)ethyl)acrylamide","N-[2-(2-oxoimidazolidin-1-yl)ethyl]acrylamide","3089-22-3",{"$error":"#N/A"},"C=CC(=O)NCCN1CCNC1=O",false,"kemimarket;reach_annex_iii","AEOWXQHGSWPUER-UHFFFAOYSA-N","InChI=1S/C8H13N3O2/c1-2-7(12)9-3-5-11-6-4-10-8(11)13/h2H,1,3-6H2,(H,9,12)(H,10,13)","C=CC(=O)NCCN1CCNC1=O","AEOWXQHGSWPUER-UHFFFAOYSA-N","InChI=1S/C8H13N3O2/c1-2-7(12)9-3-5-11-6-4-10-8(11)13/h2H,1,3-6H2,(H,9,12)(H,10,13)","C=CC(=O)NCCN1CCNC1=O","C8H13N3O2",0,"183.100776686","184.108053138","206.089997766","201.134602244","182.093500234",242.114629602,-0.926,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41265",{"$error":"#N/A"},"4-(2-cyanophenoxy)-6-hydroxypyrimidine",{"$error":"#N/A"},"240802-59-9",{"$error":"#N/A"},"Oc1cc(Oc2ccccc2C#N)ncn1",false,"norman","AEPJWPTWMHUKLG-UHFFFAOYSA-N","InChI=1S/C11H7N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h1-5,7H,(H,13,14,15)","N#Cc1ccccc1Oc1ncnc(c1)O","AEPJWPTWMHUKLG-UHFFFAOYSA-N","InChI=1S/C11H7N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h1-5,7H,(H,13,14,15)","N#Cc1ccccc1Oc1ncnc(c1)O","C11H7N3O2",0,"213.053826494","214.061102946","236.043047574","231.087652052","212.046550042",272.06767941,1.983,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79716","79717","1,2,4,5-Tetramethyl-3,6-dinitrobenzene","1,2,4,5-tetramethyl-3,6-dinitrobenzene","5465-13-4",{"$error":"#N/A"},"CC1=C(C)C(=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O;Cc1c(C)c(c(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AEPQXGFMAZTUEA-UHFFFAOYSA-N","InChI=1S/C10H12N2O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3","Cc1c(C)c([N+](=O)[O-])c(c(c1[N+](=O)[O-])C)C","AEPQXGFMAZTUEA-UHFFFAOYSA-N","InChI=1S/C10H12N2O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3","Cc1c(C)c([N+](=O)[O-])c(c(c1[N+](=O)[O-])C)C","C10H12N2O4",0,"224.079706884","225.086983336","247.068927964","242.113532442","223.072430432",283.0935598,2.71,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32966","32967","Nonanedioic acid, bis(phenylmethyl) ester","Dibenzyl azelate","1932-84-9",{"$error":"#N/A"},"O=C(CCCCCCCC(=O)OCC1=CC=CC=C1)OCC1=CC=CC=C1;O=C(CCCCCCCC(=O)OCc1ccccc1)OCc2ccccc2",false,"kemimarket;reach_annex_iii","AEPUKSBIJZXFCI-UHFFFAOYSA-N","InChI=1S/C23H28O4/c24-22(26-18-20-12-6-4-7-13-20)16-10-2-1-3-11-17-23(25)27-19-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2","O=C(OCc1ccccc1)CCCCCCCC(=O)OCc1ccccc1","AEPUKSBIJZXFCI-UHFFFAOYSA-N","InChI=1S/C23H28O4/c24-22(26-18-20-12-6-4-7-13-20)16-10-2-1-3-11-17-23(25)27-19-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2","O=C(OCc1ccccc1)CCCCCCCC(=O)OCc1ccccc1","C23H28O4",0,"368.198759376","369.206035828","391.187980456","386.232584934","367.191482924",427.212612292,5.775,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4544",{"$error":"#N/A"},"2-cyanoethyl acrylate","2-Cyanoethyl prop-2-enoate","106-71-8",{"$error":"#N/A"},"C=CC(=O)OCCC#N",false,"kemimarket;reach_annex_iii;cp_cat","AEPWOCLBLLCOGZ-UHFFFAOYSA-N","InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2","C=CC(=O)OCCC#N","AEPWOCLBLLCOGZ-UHFFFAOYSA-N","InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2","C=CC(=O)OCCC#N","C6H7N1O2",0,"125.047678474","126.054954926","148.036899554","143.081504032","124.040402022",184.06153139,0.184,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 4; adhesive = 2; automotive = 1; colorant = 1; industrial_manufacturing_ACToRUseDB = 1; machines = 1; radio = 1; TV = 1","SPIN NACE = 4; SPIN detpcat = 2; ACToR UseDB = 1; SPIN UC62 = 1"]
["1014","88122","tetrahydropalmatine","TETRAHYDROPALMATINE HCL","10097-84-4","6024-85-7","[Cl-].COc1ccc2CC3[NH+](CCc4cc(OC)c(OC)cc34)Cc2c1OC",false,"cp_cat;cosing","AEQDJSLRWYMAQI-UHFFFAOYSA-N","InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3","COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC","AEQDJSLRWYMAQI-UHFFFAOYSA-N","InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3","COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC","C21H25N1O4",0,"355.17835829","356.185634742","378.16757937","373.212183848","354.171081838",414.192211206,2.67,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["19168",{"$error":"#N/A"},"3-(D-apio-ß-D-furanosyloxy)-1,8-dihydroxy-6-methylanthraquinone",{"$error":"#N/A"},"14101-04-3",{"$error":"#N/A"},"Cc1cc(O)c2C(=O)c3c(O)cc(O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3C(=O)c2c1",false,"reach_annex_iii","AEQMIFRODRFTJF-UHFFFAOYSA-N","InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3","OCC1(O)COC(C1O)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C","AEQMIFRODRFTJF-SLFFLAALSA-N","InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1","OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C","C20H18O9",0,"402.095082156","403.102358608","425.084303236","420.128907714","401.087805704",461.108935072,1.221,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76766",{"$error":"#N/A"},"4-[(4-chloro-2-methylphenyl)azo]-N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide",{"$error":"#N/A"},"53151-01-2",{"$error":"#N/A"},"Cc1cc(Cl)ccc1N\\N=C2\\C(=O)C(=Cc3ccccc23)C(=O)Nc4cccc(Cl)c4",false,"reach_annex_iii","AEQSTEYPIMWDSB-UHFFFAOYSA-N","InChI=1S/C24H17Cl2N3O2/c1-14-11-17(26)9-10-21(14)28-29-22-19-8-3-2-5-15(19)12-20(23(22)30)24(31)27-18-7-4-6-16(25)13-18/h2-13,22H,1H3,(H,27,31)","Clc1cccc(c1)NC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1ccc(cc1C)Cl","AEQSTEYPIMWDSB-ZQHSETAFSA-N","InChI=1S/C24H17Cl2N3O2/c1-14-11-17(26)9-10-21(14)28-29-22-19-8-3-2-5-15(19)12-20(23(22)30)24(31)27-18-7-4-6-16(25)13-18/h2-13,22H,1H3,(H,27,31)/b29-28+","Clc1cccc(c1)NC(=O)C1=Cc2ccccc2C(C1=O)/N=N/c1ccc(cc1C)Cl","C24H17Cl2N3O2",0,"449.069782234","450.077058686","472.059003314","467.103607792","448.062505782",508.08363515,6.119,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39865","39866;124274","Acetamide, N-[3-[bis[2-(acetyloxy)ethyl]amino]-4-methoxyphenyl]-","2,2'-[[5-acetamido-2-methoxyphenyl]imino]diethyl diacetate;(5-acetamido-2-methoxyphenyl)bis(2-acetoxyethyl)ammonium acetate","23128-51-0","84030-51-3","COC1=C(C=C(NC(C)=O)C=C1)N(CCOC(C)=O)CCOC(C)=O;COc1ccc(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O;COc1ccc(NC(C)=O)cc1[NH+](CCOC(C)=O)CCOC(C)=O.CC([O-])=O",false,"kemimarket;reach_annex_iii","AEQXCNSBJJHGGE-UHFFFAOYSA-N","InChI=1S/C17H24N2O6/c1-12(20)18-15-5-6-17(23-4)16(11-15)19(7-9-24-13(2)21)8-10-25-14(3)22/h5-6,11H,7-10H2,1-4H3,(H,18,20)","COc1ccc(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C","AEQXCNSBJJHGGE-UHFFFAOYSA-N","InChI=1S/C17H24N2O6/c1-12(20)18-15-5-6-17(23-4)16(11-15)19(7-9-24-13(2)21)8-10-25-14(3)22/h5-6,11H,7-10H2,1-4H3,(H,18,20)","COc1ccc(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C","C17H24N2O6",0,"352.163436508","353.17071296","375.152657588","370.197262066","351.156160056",411.177289424,1.462,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80780",{"$error":"#N/A"},"Phytosphingosine","PHYTOSPHINGOSINE;phytosphingosine","554-62-1",{"$error":"#N/A"},"CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO",false,"eucosmetics;mzclouddb;stoffident;norman;cosing;cp_cat","AERBNCYCJBRYDG-UHFFFAOYSA-N","InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3","CCCCCCCCCCCCCCC(C(C(CO)N)O)O","AERBNCYCJBRYDG-KSZLIROESA-N","InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1","CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O","C18H39N1O3",0,"317.292994118","318.30027057","340.282215198","335.326819676","316.285717666",376.306847034,5.027,"FALSE","dove men + care shave balm  hydrate = 2; dove men + care shave balm  sensitive = 2; simple clear skin oil balancing moisturiser = 2; simple facial cream spotless antiblemish moisture = 2; simple facial scrub clear skin oil balancing = 2; simple facial scrub spotless blackhead elminating = 2; simple facial spot liquid spotless skin spot zapper = 2; simple facial wash clear skin oil balancing exfoliating = 2; simple facial wash spotless skin triple active = 2","ingredient list = 18","personal care: face wash; NOC = 6; personal care: face scrub; NOC = 4; personal care: face cream/moisturizer; NOC = 2; personal care: hand/body lotion; NOC = 2","facial cleansing products (excluding scrubs and products for acne) = 6; facial cleansing products containing exfoliating particles (excluding products for acne) = 4; lotions, balms, liquids, and gels for post-shave applications (usually fragranced) = 4; lotions and creams primarily for hands and body = 2; moisturizers, lotions, and creams for primarily treating the face (excluding eye-specific products) = 2","hair conditioner = 4","skin conditioning agent = 18; hairconditioning = 2; skinconditioning = 2","human_metabolite = 22","ACToR Assays and Lists = 22"]
["116946",{"$error":"#N/A"},"cis-1,2-diphenylcyclobutane",{"$error":"#N/A"},"7694-30-6",{"$error":"#N/A"},"C1C[C@H]([C@H]1c2ccccc2)c3ccccc3",false,"cp_cat","AERGGMDNGDDGPI-UHFFFAOYSA-N","InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2","C1CC(C1c1ccccc1)c1ccccc1","AERGGMDNGDDGPI-IYBDPMFKSA-N","InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+","C1C[C@@H]([C@@H]1c1ccccc1)c1ccccc1","C16H16",0,"208.125200512","209.132476964","231.114421592","226.15902607","207.11792406",267.139053428,5.036,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"consumer_use_ACToRUseDB = 1; toys = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["34261",{"$error":"#N/A"},"trans-1,2-diphenylcyclobutane",{"$error":"#N/A"},"20071-09-4",{"$error":"#N/A"},"C1CC(C1c2ccccc2)c3ccccc3",false,"cp_cat","AERGGMDNGDDGPI-UHFFFAOYSA-N","InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2","C1CC(C1c1ccccc1)c1ccccc1","AERGGMDNGDDGPI-UHFFFAOYSA-N","InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2","C1CC(C1c1ccccc1)c1ccccc1","C16H16",0,"208.125200512","209.132476964","231.114421592","226.15902607","207.11792406",267.139053428,5.036,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"consumer_use_ACToRUseDB = 1; toys = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["7877",{"$error":"#N/A"},"zalospirone",{"$error":"#N/A"},"114298-18-9",{"$error":"#N/A"},"O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@@H]34)[C@@H]2C(=O)N1CCCCN5CCN(CC5)c6ncccn6",false,"cp_cat","AERLHOTUXIJQFV-UHFFFAOYSA-N","InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2","O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C2C1C1C=CC2C2C1C=C2","AERLHOTUXIJQFV-RCPZPFRWSA-N","InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+","O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C=C2","C24H29N5O2",0,"419.232125218","420.23940167","442.221346298","437.265950776","418.224848766",478.245978134,1.795,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58660","138063","[4-[[4-(diethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]diethylammonium chloride","[4-[[4-(diethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]diethylammonium hydroxide","3571-36-6","94021-75-7","[Cl-].CCN(CC)c1ccc([CH+]c2ccccc2c3ccc(cc3)N(CC)CC)cc1;[OH-].CCN(CC)c1ccc([CH+]c2ccccc2c3ccc(cc3)N(CC)CC)cc1",false,"reach_annex_iii","AERRSXKWECDVQI-UHFFFAOYSA-N","InChI=1S/C27H34N2/c1-5-28(6-2)25-17-13-22(14-18-25)21-24-11-9-10-12-27(24)23-15-19-26(20-16-23)29(7-3)8-4/h9-20H,5-8,21H2,1-4H3","CCN(c1ccc(cc1)Cc1ccccc1c1ccc(cc1)N(CC)CC)CC","AERRSXKWECDVQI-UHFFFAOYSA-N","InChI=1S/C27H34N2/c1-5-28(6-2)25-17-13-22(14-18-25)21-24-11-9-10-12-27(24)23-15-19-26(20-16-23)29(7-3)8-4/h9-20H,5-8,21H2,1-4H3","CCN(c1ccc(cc1)Cc1ccccc1c1ccc(cc1)N(CC)CC)CC","C27H34N2",0,"386.272199108","387.27947556","409.261420188","404.306024666","385.264922656",445.286052024,8.038,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107027",{"$error":"#N/A"},"N-[3-[[[(4,5-dihydro-2,4-dimethyl-1H-imidazol-1-yl)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]-4,5-dihydro-2,4-dimethyl-1H-imidazole-1-carboxamide",{"$error":"#N/A"},"68975-78-0",{"$error":"#N/A"},"CC1CN(C(=O)NCC2(C)CC(CC(C)(C)C2)NC(=O)N3CC(C)N=C3C)C(=N1)C",false,"reach_annex_iii","AERVMEVXZLZSML-UHFFFAOYSA-N","InChI=1S/C22H38N6O2/c1-14-10-27(16(3)24-14)19(29)23-13-22(7)9-18(8-21(5,6)12-22)26-20(30)28-11-15(2)25-17(28)4/h14-15,18H,8-13H2,1-7H3,(H,23,29)(H,26,30)","CC1CN(C(=N1)C)C(=O)NCC1(C)CC(NC(=O)N2CC(N=C2C)C)CC(C1)(C)C","AERVMEVXZLZSML-UHFFFAOYSA-N","InChI=1S/C22H38N6O2/c1-14-10-27(16(3)24-14)19(29)23-13-22(7)9-18(8-21(5,6)12-22)26-20(30)28-11-15(2)25-17(28)4/h14-15,18H,8-13H2,1-7H3,(H,23,29)(H,26,30)","CC1CN(C(=N1)C)C(=O)NCC1(C)CC(NC(=O)N2CC(N=C2C)C)CC(C1)(C)C","C22H38N6O2",0,"418.305624516","419.312900968","441.294845596","436.339450074","417.298348064",477.319477432,2.562,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89822",{"$error":"#N/A"},"Benzene-1,2,4-triyl triacetate","1,2,4-BENZENETRIACE- TATE;benzene-1,2,4-triyl triacetate;1,2,4-Benzenetriacetate","613-03-6",{"$error":"#N/A"},"CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1",false,"norman;reach_annex_iii;cp_cat","AESFGSJWSUZRGW-UHFFFAOYSA-N","InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3","CC(=O)Oc1ccc(c(c1)OC(=O)C)OC(=O)C","AESFGSJWSUZRGW-UHFFFAOYSA-N","InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3","CC(=O)Oc1ccc(c(c1)OC(=O)C)OC(=O)C","C12H12O6",0,"252.063388104","253.070664556","275.052609184","270.097213662","251.056111652",311.07724102,1.109,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127720",{"$error":"#N/A"},"1-tetradecylimidazolidine-2,4-dione","1-Tetradecylimidazolidine-2,4-dione","85391-29-3",{"$error":"#N/A"},"CCCCCCCCCCCCCCN1CC(=O)NC1=O",false,"kemimarket;reach_annex_iii","AESJECFMHVOYGB-UHFFFAOYSA-N","InChI=1S/C17H32N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(20)18-17(19)21/h2-15H2,1H3,(H,18,20,21)","CCCCCCCCCCCCCCN1CC(=O)NC1=O","AESJECFMHVOYGB-UHFFFAOYSA-N","InChI=1S/C17H32N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(20)18-17(19)21/h2-15H2,1H3,(H,18,20,21)","CCCCCCCCCCCCCCN1CC(=O)NC1=O","C17H32N2O2",0,"296.246378284","297.253654736","319.235599364","314.280203842","295.239101832",355.2602312,5.864,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141384",{"$error":"#N/A"},"(±)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4-benzopyrone",{"$error":"#N/A"},"95272-99-4",{"$error":"#N/A"},"Cc1c(O)c(C)c2OC(CC(=O)c2c1O)c3ccc(O)c(O)c3",false,"reach_annex_iii","AESMRHCYHARBLU-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3","Oc1ccc(cc1O)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O","AESMRHCYHARBLU-UHFFFAOYSA-N","InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3","Oc1ccc(cc1O)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O","C17H16O6",0,"316.094688232","317.101964684","339.083909312","334.12851379","315.08741178",375.108541148,2.236,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42031","51772","1,2,3,4-Tetrachlorodibenzofuran","Tetrachlorodibenzofuran","24478-72-6","30402-14-3","ClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C1",false,"t3db;nemilist","AETAPIFVELRIDN-UHFFFAOYSA-N","InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H","Clc1c(Cl)c(Cl)c(c2c1oc1c2cccc1)Cl","AETAPIFVELRIDN-UHFFFAOYSA-N","InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H","Clc1c(Cl)c(Cl)c(c2c1oc1c2cccc1)Cl","C12H4Cl4O1",0,"303.901625588","304.90890204","326.890846668","321.935451146","302.894349136",362.915478504,5.909,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["24043","24044","2,6-Dimethyl-3-nitropyridine","2,6-dimethyl-3-nitropyridine","15513-52-7",{"$error":"#N/A"},"CC1=NC(C)=C(C=C1)[N+]([O-])=O;Cc1ccc(c(C)n1)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AETHUDGJSSKZKT-UHFFFAOYSA-N","InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3","[O-][N+](=O)c1ccc(nc1C)C","AETHUDGJSSKZKT-UHFFFAOYSA-N","InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3","[O-][N+](=O)c1ccc(nc1C)C","C7H8N2O2",0,"152.058577516","153.065853968","175.047798596","170.092403074","151.051301064",211.072430432,1.292,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10770",{"$error":"#N/A"},"2-Propen-1-one, 1-(2-hydroxyphenyl)-3-phenyl-","2'-hydroxychalcone","1214-47-7",{"$error":"#N/A"},"OC1=C(C=CC=C1)C(=O)C=CC1=CC=CC=C1",false,"kemimarket","AETKQQBRKSELEL-UHFFFAOYSA-N","InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H","O=C(c1ccccc1O)C=Cc1ccccc1","AETKQQBRKSELEL-UHFFFAOYSA-N","InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H","O=C(c1ccccc1O)C=Cc1ccccc1","C15H12O2",0,"224.083729624","225.091006076","247.072950704","242.117555182","223.076453172",283.09758254,3.871,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10771","130911","2-Propen-1-one, 1-(2-hydroxyphenyl)-3-phenyl-","2'-hydroxychalcone;(E)-2'-hydroxychalcone","1214-47-7","888-12-0","Oc1ccccc1C(=O)\\C=C\\c2ccccc2",false,"reach_annex_iii","AETKQQBRKSELEL-UHFFFAOYSA-N","InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H","O=C(c1ccccc1O)C=Cc1ccccc1","AETKQQBRKSELEL-ZHACJKMWSA-N","InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+","O=C(c1ccccc1O)/C=C/c1ccccc1","C15H12O2",0,"224.083729624","225.091006076","247.072950704","242.117555182","223.076453172",283.09758254,3.871,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42065","42066","Hexanedioic acid, bis(phenylmethyl) ester","dibenzyl adipate;Dibenzyl adipate","2451-84-5",{"$error":"#N/A"},"O=C(CCCCC(=O)OCC1=CC=CC=C1)OCC1=CC=CC=C1;O=C(CCCCC(=O)OCc1ccccc1)OCc2ccccc2",false,"kemimarket;reach_annex_iii;cp_cat","AEUORZZHALJMBM-UHFFFAOYSA-N","InChI=1S/C20H22O4/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2","O=C(OCc1ccccc1)CCCCC(=O)OCc1ccccc1","AEUORZZHALJMBM-UHFFFAOYSA-N","InChI=1S/C20H22O4/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2","O=C(OCc1ccccc1)CCCCC(=O)OCc1ccccc1","C20H22O4",0,"326.151809184","327.159085636","349.141030264","344.185634742","325.144532732",385.1656621,4.068,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"food_contact = 1","ACToR Assays and Lists = 1"]
["142368",{"$error":"#N/A"},"Diphenylpentadecane",{"$error":"#N/A"},"97392-70-6",{"$error":"#N/A"},"CCCCCCCCCCCCCCC(c1ccccc1)c2ccccc2",false,"reach_annex_iii","AEUSNXZAJFBBMS-UHFFFAOYSA-N","InChI=1S/C27H40/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-27(25-20-15-13-16-21-25)26-22-17-14-18-23-26/h13-18,20-23,27H,2-12,19,24H2,1H3","CCCCCCCCCCCCCCC(c1ccccc1)c1ccccc1","AEUSNXZAJFBBMS-UHFFFAOYSA-N","InChI=1S/C27H40/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-27(25-20-15-13-16-21-25)26-22-17-14-18-23-26/h13-18,20-23,27H,2-12,19,24H2,1H3","CCCCCCCCCCCCCCC(c1ccccc1)c1ccccc1","C27H40",0,"364.31300128","365.320277732","387.30222236","382.346826838","363.305724828",423.326854196,11.81,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4992","4993;113934;113935","[S-(R*,R*)]-2,2-(ethylenediimino)dibutan-1-ol dihydrochloride","[S-(R*,R*)]-2,2'-(ethylenediimino)dibutan-1-ol dihydrochloride;Ethambutol dihydrochloride;Ethambutol","1070-11-7","74-55-5","[Cl-].[Cl-].CC[C@@H](CO)NCCN[C@@H](CC)CO.[H+].[H+];Cl.Cl.CC[C@@H](CO)NCCN[C@@H](CC)CO;CC[C@@H](CO)NCCN[C@@H](CC)CO;N([C@@H](CC)CO)CCN[C@@H](CC)CO",false,"reach_annex_iii;cp_cat;kemimarket;itnantibiotic;massbankref;stoffident;swisspharma;norman","AEUTYOVWOVBAKS-UHFFFAOYSA-N","InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3","CCC(NCCNC(CO)CC)CO","AEUTYOVWOVBAKS-UWVGGRQHSA-N","InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1","CC[C@H](NCCN[C@H](CO)CC)CO","C10H24N2O2",0,"204.183778028","205.19105448","227.172999108","222.217603586","203.176501576",263.197630944,-0.344,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; antitubercular = 1; discontinued = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 5; ACToR UseDB = 1; Drugbank = 1"]
["936",{"$error":"#N/A"},"?-phenyl-?-butyrolactone",{"$error":"#N/A"},"1008-76-0",{"$error":"#N/A"},"O=C1CCC(O1)c2ccccc2",false,"reach_annex_iii","AEUULUMEYIPECD-UHFFFAOYSA-N","InChI=1S/C10H10O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2","O=C1CCC(O1)c1ccccc1","AEUULUMEYIPECD-UHFFFAOYSA-N","InChI=1S/C10H10O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2","O=C1CCC(O1)c1ccccc1","C10H10O2",0,"162.06807956","163.075356012","185.05730064","180.101905118","161.060803108",221.081932476,2.032,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95280",{"$error":"#N/A"},"Mercaptopropanol",{"$error":"#N/A"},"63947-56-8",{"$error":"#N/A"},"CCC(O)S",false,"reach_annex_iii","AEUVIXACNOXTBX-UHFFFAOYSA-N","InChI=1S/C3H8OS/c1-2-3(4)5/h3-5H,2H2,1H3","CCC(S)O","AEUVIXACNOXTBX-UHFFFAOYSA-N","InChI=1S/C3H8OS/c1-2-3(4)5/h3-5H,2H2,1H3","CCC(S)O","C3H8O1S1",0,"92.029585606","93.036862058","115.018806686","110.063411164","91.022309154",151.043438522,0.633,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66211",{"$error":"#N/A"},"2,5-Diethyl-4-methylthiazole","Thiazole, 2,5-diethyl-4-methyl-","41981-71-9",{"$error":"#N/A"},"CCC1=C(N=C(S1)CC)C",false,"efsa","AEVBKBWVXISVBJ-UHFFFAOYSA-N","InChI=1S/C8H13NS/c1-4-7-6(3)9-8(5-2)10-7/h4-5H2,1-3H3","CCc1nc(c(s1)CC)C","AEVBKBWVXISVBJ-UHFFFAOYSA-N","InChI=1S/C8H13NS/c1-4-7-6(3)9-8(5-2)10-7/h4-5H2,1-3H3","CCc1nc(c(s1)CC)C","C8H13N1S1",0,"155.076870156","156.084146608","178.066091236","173.110695714","154.069593704",214.090723072,1.36,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4403",{"$error":"#N/A"},"Butanedioic acid, didecyl ester","Didecyl succinate","10595-82-1",{"$error":"#N/A"},"CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCC",false,"kemimarket;reach_annex_iii","AEVBUGHMKXBGBL-UHFFFAOYSA-N","InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3","CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCC","AEVBUGHMKXBGBL-UHFFFAOYSA-N","InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3","CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCC","C24H46O4",0,"398.339609952","399.346886404","421.328831032","416.37343551","397.3323335",457.353462868,9.46,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60906",{"$error":"#N/A"},"Sodium 4-[[5-amino-1-(4-chlorophenyl)-3-methyl-1H-pyrazol-4-yl]azo]-2,5-dichlorobenzenesulphonate",{"$error":"#N/A"},"37405-99-5",{"$error":"#N/A"},"[Na+].CC1=NN(C(=N)/C1=N/Nc2cc(Cl)c(cc2Cl)[S]([O-])(=O)=O)c3ccc(Cl)cc3",false,"reach_annex_iii","AEVCOHIBQKQEPG-UHFFFAOYSA-N","InChI=1S/C16H12Cl3N5O3S/c1-8-15(16(20)24(23-8)10-4-2-9(17)3-5-10)22-21-13-6-12(19)14(7-11(13)18)28(25,26)27/h2-7,15,20H,1H3,(H,25,26,27)","Clc1ccc(cc1)N1N=C(C(C1=N)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)O)C","AEVCOHIBQKQEPG-WGMTYIKKSA-N","InChI=1S/C16H12Cl3N5O3S/c1-8-15(16(20)24(23-8)10-4-2-9(17)3-5-10)22-21-13-6-12(19)14(7-11(13)18)28(25,26)27/h2-7,15,20H,1H3,(H,25,26,27)/b20-16?,22-21+","Clc1ccc(cc1)N1N=C(C(C1=N)/N=N/c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C","C16H12Cl3N5O3S1",0,"458.972643154","459.979919606","481.961864234","477.006468712","457.965366702",517.98649607,4.541,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36566",{"$error":"#N/A"},"4-isopropylcyclohexenecarbaldehyde",{"$error":"#N/A"},"21391-98-0",{"$error":"#N/A"},"CC(C)C1CCC(=CC1)C=O",false,"reach_annex_iii","AEVLWICMAHGAMS-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3","O=CC1=CCC(CC1)C(C)C","AEVLWICMAHGAMS-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3","O=CC1=CCC(CC1)C(C)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,3.171,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3472",{"$error":"#N/A"},"Hexanenitrile, 5-oxo-",{"$error":"#N/A"},"10412-98-3",{"$error":"#N/A"},"CC(=O)CCCC#N",false,"kemimarket","AEVMBQIIZGKQRB-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,1H3","N#CCCCC(=O)C","AEVMBQIIZGKQRB-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,1H3","N#CCCCC(=O)C","C6H9N1O1",0,"111.068413918","112.07569037","134.057634998","129.102239476","110.061137466",170.082266834,0.0240000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59630",{"$error":"#N/A"},"(Ethane-1,2-diylbis(((phosphonomethyl)imino)ethane-2,1-diylnitrilobis(methylene)))tetrakisphosphonic acid",{"$error":"#N/A"},"36475-52-2",{"$error":"#N/A"},"OP(O)(=O)CN(CCN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O",false,"kemimarket","AEVPMLJXQLYMMI-UHFFFAOYSA-N","InChI=1S/C12H36N4O18P6/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)","OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O","AEVPMLJXQLYMMI-UHFFFAOYSA-N","InChI=1S/C12H36N4O18P6/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)","OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O","C12H36N4O18P6",0,"710.045029292","711.052305744","733.034250372","728.07885485","709.03775284",769.058882208,-11.688,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2814",{"$error":"#N/A"},"ESTROFURATE",{"$error":"#N/A"},"10322-73-3",{"$error":"#N/A"},"CC(=O)Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)c5cocc5)C3=CCc2c1",false,"cp_cat","AEVUURWLDCELOV-UHFFFAOYSA-N","InChI=1S/C24H26O4/c1-15(25)28-18-4-6-19-16(13-18)3-5-21-20(19)7-10-23(2)22(21)8-11-24(23,26)17-9-12-27-14-17/h4-6,9,12-14,20,22,26H,3,7-8,10-11H2,1-2H3","CC(=O)Oc1ccc2c(c1)CC=C1C2CCC2(C1CCC2(O)c1cocc1)C","AEVUURWLDCELOV-AYVPJYCDSA-N","InChI=1S/C24H26O4/c1-15(25)28-18-4-6-19-16(13-18)3-5-21-20(19)7-10-23(2)22(21)8-11-24(23,26)17-9-12-27-14-17/h4-6,9,12-14,20,22,26H,3,7-8,10-11H2,1-2H3/t20-,22+,23+,24-/m1/s1","CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)c1cocc1)C","C24H26O4",0,"378.183109312","379.190385764","401.172330392","396.21693487","377.17583286",437.196962228,3.756,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["24413",{"$error":"#N/A"},"isobutyryl-coenzyme A",{"$error":"#N/A"},"15621-60-0",{"$error":"#N/A"},"CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23",false,"cp_cat","AEWHYWSPVRZHCT-UHFFFAOYSA-N","InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)","O=C(NCCSC(=O)C(C)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O","AEWHYWSPVRZHCT-UHFFFAOYSA-N","InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)","O=C(NCCSC(=O)C(C)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O","C25H42N7O17P3S1",0,"837.157073154","838.164349606","860.146294234","855.190898712","836.149796702",896.17092607,-5.525,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127413",{"$error":"#N/A"},"Sodium 3-amino-4-(octadecylamino)benzenesulphonate",{"$error":"#N/A"},"85204-33-7",{"$error":"#N/A"},"[Na+].CCCCCCCCCCCCCCCCCCNc1ccc(cc1N)[S]([O-])(=O)=O",false,"reach_annex_iii","AEWZMTVRFCTONS-UHFFFAOYSA-N","InChI=1S/C24H44N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-24-19-18-22(21-23(24)25)30(27,28)29/h18-19,21,26H,2-17,20,25H2,1H3,(H,27,28,29)","CCCCCCCCCCCCCCCCCCNc1ccc(cc1N)S(=O)(=O)O","AEWZMTVRFCTONS-UHFFFAOYSA-N","InChI=1S/C24H44N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-24-19-18-22(21-23(24)25)30(27,28)29/h18-19,21,26H,2-17,20,25H2,1H3,(H,27,28,29)","CCCCCCCCCCCCCCCCCCNc1ccc(cc1N)S(=O)(=O)O","C24H44N2O3S1",0,"440.307264018","441.31454047","463.296485098","458.341089576","439.299987566",499.321116934,8.761,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82048","82049","3,3-dimethylpentane","3,3-Dimethylpentane;Pentane,3,3-dimethyl-","562-49-2",{"$error":"#N/A"},"CCC(C)(C)CC",false,"kemimarket;reach_annex_iii;cp_cat;t3db","AEXMKKGTQYQZCS-UHFFFAOYSA-N","InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3","CCC(CC)(C)C","AEXMKKGTQYQZCS-UHFFFAOYSA-N","InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3","CCC(CC)(C)C","C7H16",0,"100.125200512","101.132476964","123.114421592","118.15902607","99.11792406",159.139053428,4.299,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"adhesive = 3; chemical = 1; consumer_use_ACToRUseDB = 1; industrial_manufacturing_ACToRUseDB = 1; manufacturing = 1; solvent = 1","SPIN UC62 = 3; ACToR UseDB = 2; SPIN detpcat = 1; SPIN NACE = 1"]
["72900","72901","Isopentyl nicotinate",{"$error":"#N/A"},"50917-69-6",{"$error":"#N/A"},"CC(C)CCOC(=O)C1=CN=CC=C1;CC(C)CCOC(=O)c1cccnc1",false,"kemimarket;reach_annex_iii","AEXUAOSTRZAKRT-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-9(2)5-7-14-11(13)10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3","CC(CCOC(=O)c1cccnc1)C","AEXUAOSTRZAKRT-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-9(2)5-7-14-11(13)10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3","CC(CCOC(=O)c1cccnc1)C","C11H15N1O2",0,"193.11027873","194.117555182","216.09949981","211.144104288","192.103002278",252.124131646,2.564,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121667","121668","N-(5-Chloro-9,10-dihydro-9,10-dioxo-1-anthryl)-p-toluenesulphonamide","N-(5-chloro-9,10-dihydro-9,10-dioxo-1-anthryl)-p-toluenesulphonamide","82-14-4",{"$error":"#N/A"},"CC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC2=C1C(=O)C1=C(C(Cl)=CC=C1)C2=O;Cc1ccc(cc1)[S](=O)(=O)Nc2cccc3C(=O)c4c(Cl)cccc4C(=O)c23",false,"kemimarket;reach_annex_iii","AEYNFHFXCAPUQI-UHFFFAOYSA-N","InChI=1S/C21H14ClNO4S/c1-12-8-10-13(11-9-12)28(26,27)23-17-7-3-5-15-19(17)21(25)14-4-2-6-16(22)18(14)20(15)24/h2-11,23H,1H3","Cc1ccc(cc1)S(=O)(=O)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Cl","AEYNFHFXCAPUQI-UHFFFAOYSA-N","InChI=1S/C21H14ClNO4S/c1-12-8-10-13(11-9-12)28(26,27)23-17-7-3-5-15-19(17)21(25)14-4-2-6-16(22)18(14)20(15)24/h2-11,23H,1H3","Cc1ccc(cc1)S(=O)(=O)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Cl","C21H14Cl1N1O4S1",0,"411.033206378","412.04048283","434.022427458","429.067031936","410.025929926",470.047059294,4.86,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129346",{"$error":"#N/A"},"12-hydroxydodecyl methacrylate","12-Hydroxydodecyl methacrylate","86282-42-0",{"$error":"#N/A"},"CC(=C)C(=O)OCCCCCCCCCCCCO",false,"kemimarket;reach_annex_iii","AEZJNQZYZFLLIY-UHFFFAOYSA-N","InChI=1S/C16H30O3/c1-15(2)16(18)19-14-12-10-8-6-4-3-5-7-9-11-13-17/h17H,1,3-14H2,2H3","OCCCCCCCCCCCCOC(=O)C(=C)C","AEZJNQZYZFLLIY-UHFFFAOYSA-N","InChI=1S/C16H30O3/c1-15(2)16(18)19-14-12-10-8-6-4-3-5-7-9-11-13-17/h17H,1,3-14H2,2H3","OCCCCCCCCCCCCOC(=O)C(=C)C","C16H30O3",0,"270.21949482","271.226771272","293.2087159","288.253320378","269.212218368",329.233347736,4.851,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43062","43063","Acetamide, N-[3-[bis(phenylmethyl)amino]-4-methoxyphenyl]-","N-[3-[bis(phenylmethyl)amino]-4-methoxyphenyl]acetamide","25080-14-2",{"$error":"#N/A"},"COC1=CC=C(NC(C)=O)C=C1N(CC1=CC=CC=C1)CC1=CC=CC=C1;COc1ccc(NC(C)=O)cc1N(Cc2ccccc2)Cc3ccccc3",false,"kemimarket;reach_annex_iii","AFABFCARSKKBAV-UHFFFAOYSA-N","InChI=1S/C23H24N2O2/c1-18(26)24-21-13-14-23(27-2)22(15-21)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-15H,16-17H2,1-2H3,(H,24,26)","COc1ccc(cc1N(Cc1ccccc1)Cc1ccccc1)NC(=O)C","AFABFCARSKKBAV-UHFFFAOYSA-N","InChI=1S/C23H24N2O2/c1-18(26)24-21-13-14-23(27-2)22(15-21)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-15H,16-17H2,1-2H3,(H,24,26)","COc1ccc(cc1N(Cc1ccccc1)Cc1ccccc1)NC(=O)C","C23H24N2O2",0,"360.183778028","361.19105448","383.172999108","378.217603586","359.176501576",419.197630944,4.82,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4954","4955;4956;113494","2-methylpentane","2-Methylpentane;Pentane, 2-methyl-;hexanes","107-83-5","73513-42-5","CCCC(C)C",false,"kemimarket;nioshicsc;stoffident;tox21sl;reach_annex_iii;cp_cat;oecd_hpv;norman;t3db","AFABGHUZZDYHJO-UHFFFAOYSA-N","InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3","CCCC(C)C","AFABGHUZZDYHJO-UHFFFAOYSA-N","InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3","CCCC(C)C","C6H14",0,"86.109550448","87.1168269","109.098771528","104.143376006","85.102273996",145.123403364,3.693,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 16; adhesive = 8; cleaning_washing = 8; lubricant = 6; consumer_use = 3; machines = 3; metals = 3; surface_treatment = 3; chemical = 2; electronics = 2; oil = 2; paper = 2; colorant = 1; construction = 1; consumer_use_ACToRUseDB = 1; electrical = 1; export = 1; fluid_property_modulator = 1; industrial = 1; industrial_manufacturing_ACToRUseDB = 1; pesticide = 1; photographic = 1; plastics = 1; process_regulator = 1; propellant = 1; raw_material = 1; solvent = 1; spray = 1; transportation = 1","SPIN detpcat = 20; SPIN NACE = 8; SPIN UC62 = 6; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 4; SPIN Industrial sector = 4; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; Retail Product Categories/Walmart = 3; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; ACToR Assays and Lists = 1; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1"]
["70172","70173;82951;82952;82953;88297;90169;112007;127342","[Name confidential or not available]","pararosaniline;C.I. Basic Red 9;4,4'-(4-iminocyclohexa-2,5-dienylidenemethylene)dianiline hydrochloride;4,4-(4-iminocyclohexa-2,5-dienylidenemethylene)dianiline hydrochloride;C.I. Basic Red 9 monohydrochloride;4,4?-(4-iminocyclohexa-2,5-dienylidenemethylene)dianiline;Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate;4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline mononitrate;PARAROSANILINE EMBONATE;4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline phosphate","479-73-2","569-61-9;6035-94-5;61467-64-9;7232-51-1;85188-06-3","[H+].[Cl-].Nc1ccc(cc1)C(c2ccc(N)cc2)=C3C=CC(=N)C=C3;NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1;Cl.NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1;Nc1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(N)cc1;CC(O)=O.Nc1ccc(cc1)C(c2ccc(N)cc2)=C3C=CC(=N)C=C3;Nc1ccc(cc1)C(c2ccc(N)cc2)=C3C=CC(=N)C=C3.O[N+]([O-])=O;O.O.Nc1ccc(cc1)C(c2ccc(N)cc2)=C3C=CC(=N)C=C3.Nc4ccc(cc4)C(c5ccc(N)cc5)=C6C=CC(=N)C=C6.OC(=O)c7cc8ccccc8c(Cc9c(O)c(cc%10ccccc9%10)C(O)=O)c7O;Nc1ccc(cc1)C(c2ccc(N)cc2)=C3C=CC(=N)C=C3.[O-][P]([O-])([O-])=O",false,"reach_annex_iii;cp_cat;kemimarket;oehha;tox21sl;toxcast;norman","AFAIELJLZYUNPW-UHFFFAOYSA-N","InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2","N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1","AFAIELJLZYUNPW-UHFFFAOYSA-N","InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2","N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1","C19H17N3",0,"287.142247574","288.149524026","310.131468654","305.176073132","286.134971122",346.15610049,3.34,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"cosmetics = 2; personal_care = 2; prohibited_ASEAN = 2","ACToR Assays and Lists = 2"]
["31304","66098;92134","5-amino-9-(dimethylamino)-10-methylbenzo[a]phenoxazin-7-ium chloride","5,9-diaminobenzo[a]phenoxazin-7-ium perchlorate;5-amino-9-(dimethylamino)-10-methylbenzo[a]phenoxazin-7-ium acetate","18472-89-4","41830-80-2;62332-09-6","[Cl-].CN(C)c1cc2[o+]c3cc(N)c4ccccc4c3nc2cc1C;CN(C)c1cc2[o+]c3cc(N)c4ccccc4c3nc2cc1C.CC([O-])=O",false,"reach_annex_iii","AFASYKMGMAPIDL-UHFFFAOYSA-N","InChI=1S/C19H18N3O/c1-11-8-15-17(10-16(11)22(2)3)23-18-9-14(20)12-6-4-5-7-13(12)19(18)21-15/h4-10H,20H2,1-3H3/q+1","CN(c1cc2[o+]c3cc(N)c4c(c3nc2cc1C)cccc4)C","AFASYKMGMAPIDL-UHFFFAOYSA-N","InChI=1S/C19H18N3O/c1-11-8-15-17(10-16(11)22(2)3)23-18-9-14(20)12-6-4-5-7-13(12)19(18)21-15/h4-10H,20H2,1-3H3/q+1","CN(c1cc2[o+]c3cc(N)c4c(c3nc2cc1C)cccc4)C","C19H18N3O1",1,"304.144987226","305.152263678","327.134208306","322.178812784","303.137710774",363.158840142,4.462,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104843",{"$error":"#N/A"},"(Z,E)-(±)-4-(3,7-dimethyloctylidene)-3-methylpent-2-ene-1,5-dioic acid",{"$error":"#N/A"},"68516-38-1",{"$error":"#N/A"},"CC(C)CCCC(C)C/C=C(C(O)=O)/C(C)=C/C(O)=O",false,"reach_annex_iii","AFAUEBFIKITXQG-UHFFFAOYSA-N","InChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)","CC(CC=C(C(=CC(=O)O)C)C(=O)O)CCCC(C)C","AFAUEBFIKITXQG-RWNVEXOMSA-N","InChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b13-10+,14-9-","CC(C/C=C(/C(=C/C(=O)O)/C)\\C(=O)O)CCCC(C)C","C16H26O4",0,"282.183109312","283.190385764","305.172330392","300.21693487","281.17583286",341.196962228,5.258,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104840",{"$error":"#N/A"},"Disodium (Z,E)-(±)-4-(3,7-dimethyloctylidene)-3-methylpent-2-en-1,5-dioate",{"$error":"#N/A"},"68516-33-6",{"$error":"#N/A"},"[Na+].[Na+].CC(C)CCCC(C)C/C=C(C([O-])=O)/C(C)=C/C([O-])=O",false,"reach_annex_iii","AFAUEBFIKITXQG-UHFFFAOYSA-N","InChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)","CC(CC=C(C(=CC(=O)O)C)C(=O)O)CCCC(C)C","AFAUEBFIKITXQG-YYFXDUIESA-N","InChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b13-10?,14-9-","CC(C/C=C(/C(=CC(=O)O)C)\\C(=O)O)CCCC(C)C","C16H26O4",0,"282.183109312","283.190385764","305.172330392","300.21693487","281.17583286",341.196962228,5.258,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5963","5964;12230;12387;76933;109624","1,2-ethanedisulphonic acid","1,2-Ethanedisulfonic acid;Caramiphen edisylate;ethane-1,2-disulphonic acid, compound with 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine (1:1);SODIUM ETHANDISULFONATE, DISODIUM SALT;Disodium 1,2-ethanedisulphonate;NULL","110-04-3","125-86-0;1257-78-9;5325-43-9;7081-50-7","[O-][S](=O)(=O)CC[S]([O-])(=O)=O;OS(=O)(=O)CCS(O)(=O)=O;OS(=O)(=O)CCS(O)(=O)=O.CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1.CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1;CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.O[S](=O)(=O)CC[S](O)(=O)=O;[Na].O[S](=O)(=O)CC[S](O)(=O)=O",false,"reach_annex_iii;kemimarket;cp_cat","AFAXGSQYZLGZPG-UHFFFAOYSA-N","InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)","OS(=O)(=O)CCS(=O)(=O)O","AFAXGSQYZLGZPG-UHFFFAOYSA-N","InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)","OS(=O)(=O)CCS(=O)(=O)O","C2H6O6S2",0,"189.960579372","190.967855824","212.949800452","207.99440493","188.95330292",248.974432288,-2.014,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30041","30042","1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)","1,3-phenylene bis[4-(1,1-dimethylethyl)benzoate]","17831-67-3",{"$error":"#N/A"},"CC(C)(C)C1=CC=C(C=C1)C(=O)OC1=CC(OC(=O)C2=CC=C(C=C2)C(C)(C)C)=CC=C1;CC(C)(C)c1ccc(cc1)C(=O)Oc2cccc(OC(=O)c3ccc(cc3)C(C)(C)C)c2",false,"kemimarket;reach_annex_iii","AFAZGSWKIZVRSR-UHFFFAOYSA-N","InChI=1S/C28H30O4/c1-27(2,3)21-14-10-19(11-15-21)25(29)31-23-8-7-9-24(18-23)32-26(30)20-12-16-22(17-13-20)28(4,5)6/h7-18H,1-6H3","O=C(c1ccc(cc1)C(C)(C)C)Oc1cccc(c1)OC(=O)c1ccc(cc1)C(C)(C)C","AFAZGSWKIZVRSR-UHFFFAOYSA-N","InChI=1S/C28H30O4/c1-27(2,3)21-14-10-19(11-15-21)25(29)31-23-8-7-9-24(18-23)32-26(30)20-12-16-22(17-13-20)28(4,5)6/h7-18H,1-6H3","O=C(c1ccc(cc1)C(C)(C)C)Oc1cccc(c1)OC(=O)c1ccc(cc1)C(C)(C)C","C28H30O4",0,"430.21440944","431.221685892","453.20363052","448.248234998","429.207132988",489.228262356,8.66,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53602","53603","1,2,4-triazole-3-thiol","3-Mercapto-1,2,4-triazole","3179-31-5",{"$error":"#N/A"},"S=C1NNC=N1;SC1=NN=CN1",false,"reach_annex_iii;cp_cat;kemimarket","AFBBKYQYNPNMAT-UHFFFAOYSA-N","InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)","S=c1nc[nH][nH]1","AFBBKYQYNPNMAT-UHFFFAOYSA-N","InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)","S=c1nc[nH][nH]1","C2H3N3S1",0,"101.004767856","102.012044308","123.993988936","119.038593414","99.997491404",160.018620772,-0.431,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"photographic = 3; facility = 1; industrial_manufacturing_ACToRUseDB = 1","ACToR UseDB = 1; SPIN detpcat = 1; SPIN Industrial sector = 1; SPIN UC62 = 1"]
["6357",{"$error":"#N/A"},"Triazamat MII (CL 900056)","RHO 422","110895-51-7",{"$error":"#N/A"},"CN(C)C(=O)n1nc(nc1SCC(O)=O)C(C)(C)C",false,"norman","AFBLYMRPEFNRJG-UHFFFAOYSA-N","InChI=1S/C11H18N4O3S/c1-11(2,3)8-12-9(19-6-7(16)17)15(13-8)10(18)14(4)5/h6H2,1-5H3,(H,16,17)","OC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C","AFBLYMRPEFNRJG-UHFFFAOYSA-N","InChI=1S/C11H18N4O3S/c1-11(2,3)8-12-9(19-6-7(16)17)15(13-8)10(18)14(4)5/h6H2,1-5H3,(H,16,17)","OC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C","C11H18N4O3S1",0,"286.109961206","287.117237658","309.099182286","304.143786764","285.102684754",345.123814122,0.45,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84505","84506","Phenethyl nonanoate",{"$error":"#N/A"},"57943-67-6",{"$error":"#N/A"},"CCCCCCCCC(=O)OCCC1=CC=CC=C1;CCCCCCCCC(=O)OCCc1ccccc1",false,"kemimarket;reach_annex_iii","AFBMLGHBGGLHOF-UHFFFAOYSA-N","InChI=1S/C17H26O2/c1-2-3-4-5-6-10-13-17(18)19-15-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3","CCCCCCCCC(=O)OCCc1ccccc1","AFBMLGHBGGLHOF-UHFFFAOYSA-N","InChI=1S/C17H26O2/c1-2-3-4-5-6-10-13-17(18)19-15-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3","CCCCCCCCC(=O)OCCc1ccccc1","C17H26O2",0,"262.193280072","263.200556524","285.182501152","280.22710563","261.18600362",321.207132988,5.776,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11794",{"$error":"#N/A"},"NAMOXYRATE",{"$error":"#N/A"},"1234-71-5",{"$error":"#N/A"},"CC(CCc1ccc(cc1)c2ccccc2)C(O)=O.CN(C)CCO",true,"cp_cat","AFBOOLAXBCHCNG-UHFFFAOYSA-N","InChI=1S/C17H18O2/c1-13(17(18)19)7-8-14-9-11-16(12-10-14)15-5-3-2-4-6-15/h2-6,9-13H,7-8H2,1H3,(H,18,19)","CC(C(=O)O)CCc1ccc(cc1)c1ccccc1","AFBOOLAXBCHCNG-UHFFFAOYSA-N","InChI=1S/C17H18O2/c1-13(17(18)19)7-8-14-9-11-16(12-10-14)15-5-3-2-4-6-15/h2-6,9-13H,7-8H2,1H3,(H,18,19)","CC(C(=O)O)CCc1ccc(cc1)c1ccccc1","C17H18O2",0,"254.130679816","255.137956268","277.119900896","272.164505374","253.123403364",313.144532732,4.42,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["159","160;47395;50884","N-methylaniline","N-Methylaniline;N-methylanilinium chloride;N-methylanilinium trifluoroacetate","100-61-8","2739-12-0;29885-95-8","CNC1=CC=CC=C1;CNc1ccccc1;[Cl-].C[NH2+]c1ccccc1;C[NH2+]c1ccccc1.[O-]C(=O)C(F)(F)F",false,"frenchlist;heromap;kemimarket;massbankref;nioshicsc;nioshidlh;nioshnpg;normanpri;pprtvweb;stoffident;tox21sl;norman;cp_cat;reach_annex_iii","AFBPFSWMIHJQDM-UHFFFAOYSA-N","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","CNc1ccccc1","AFBPFSWMIHJQDM-UHFFFAOYSA-N","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","CNc1ccccc1","C7H9N1",0,"107.073499298","108.08077575","130.062720378","125.107324856","106.066222846",166.087352214,1.668,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"colorant = 17","colorant = 17","automotive = 4; detected = 4; filler = 3; building_material = 2; child_use = 2; toys = 2; arts_crafts = 1; colorant = 1; colorant_ACToRUseDB = 1; consumer_use_ACToRUseDB = 1; decor = 1; electronics = 1; industrial_manufacturing_ACToRUseDB = 1; insulation = 1; photographic = 1","ACToR Assays and Lists = 9; SPIN detpcat = 4; ACToR UseDB = 3; SPIN UC62 = 1"]
["110744",{"$error":"#N/A"},"3-ethylhexahydro-3-(3-methoxyphenyl)-1-methyl-2H-azepin-2-one",{"$error":"#N/A"},"71556-72-4",{"$error":"#N/A"},"CCC1(CCCCN(C)C1=O)c2cccc(OC)c2",false,"reach_annex_iii","AFBQUXAODCBPRJ-UHFFFAOYSA-N","InChI=1S/C16H23NO2/c1-4-16(10-5-6-11-17(2)15(16)18)13-8-7-9-14(12-13)19-3/h7-9,12H,4-6,10-11H2,1-3H3","CCC1(CCCCN(C1=O)C)c1cccc(c1)OC","AFBQUXAODCBPRJ-UHFFFAOYSA-N","InChI=1S/C16H23NO2/c1-4-16(10-5-6-11-17(2)15(16)18)13-8-7-9-14(12-13)19-3/h7-9,12H,4-6,10-11H2,1-3H3","CCC1(CCCCN(C1=O)C)c1cccc(c1)OC","C16H23N1O2",0,"261.172878986","262.180155438","284.162100066","279.206704544","260.165602534",320.186731902,3.23,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16634",{"$error":"#N/A"},"Tetrahydrofolic acid",{"$error":"#N/A"},"135-16-0",{"$error":"#N/A"},"NC1=NC(=O)C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1",false,"cp_cat","AFBRBXAHXXNJPE-UHFFFAOYSA-N","InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,15,21-22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26,30)","OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNC2C(=N1)C(=O)N=C(N2)N","AFBRBXAHXXNJPE-GYZKLXCISA-N","InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,15,21-22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,25,26,30)/t11-,12-,15?/m0/s1","OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNC2C(=N1)C(=O)N=C(N2)N","C19H23N7O6",0,"445.170981526","446.178257978","468.160202606","463.204807084","444.163705074",504.184834442,-3.123,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51570",{"$error":"#N/A"},"10,11-dehydroimipramine",{"$error":"#N/A"},"303-54-8",{"$error":"#N/A"},"CN(C)CCCN1c2ccccc2C=Cc3ccccc13.OC(=O)\\C=C\\C(O)=O",true,"cp_cat","AFBYHZACPPSJKD-UHFFFAOYSA-N","InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3","CN(CCCN1c2ccccc2C=Cc2c1cccc2)C","AFBYHZACPPSJKD-UHFFFAOYSA-N","InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3","CN(CCCN1c2ccccc2C=Cc2c1cccc2)C","C19H22N2",0,"278.178298724","279.185575176","301.167519804","296.212124282","277.171022272",337.19215164,4.318,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["21146","21147","Tetrabutyltin","tetrabutyltin;Stannane, tetrabutyl-;Tetrabutyltin (TTBT)","1461-25-2",{"$error":"#N/A"},"CCCC[Sn](CCCC)(CCCC)CCCC",false,"frenchlist;kemimarket;nemilist;normanpri;stoffident;tox21sl;toxcast;t3db;norman;pbt_vpvb;cp_cat;oecd_hpv;ec_eds;tedx2","AFCAKJKUYFLYFK-UHFFFAOYSA-N","InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;","CCCC[Sn](CCCC)(CCCC)CCCC","AFCAKJKUYFLYFK-UHFFFAOYSA-N","InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;","CCCC[Sn](CCCC)(CCCC)CCCC","C16H36Sn1",0,"348.183895852","349.191172304","371.173116932","366.21772141","347.1766194",407.197748768,7.252," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"detected = 8; apparel = 3; manufacturing = 3; process_regulator = 3; bags = 2; building_material = 2; decor = 2; phthalates = 2; plastics = 2; bathroom = 1; carpet = 1; clothing = 1; consumer_use = 1; consumer_use_ACToRUseDB = 1; flooring = 1; handwear = 1; industrial_manufacturing_ACToRUseDB = 1; metals = 1; minerals = 1; personal_care_ACToRUseDB = 1; walls = 1","ACToR Assays and Lists = 8; ACToR UseDB = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3"]
["117438","117439;117440;117441","calcium(2+) 3-(acetylamino)propanesulphonate","3-(acetylamino)propanesulphonic acid;Acamprosate;acamprosate","77337-73-6","77337-76-9","[Ca++].CC(=O)NCCC[S]([O-])(=O)=O.CC(=O)NCCC[S]([O-])(=O)=O;CC(=O)NCCCS(O)(=O)=O;CC(O)=NCCCS(O)(=O)=O",true,"cp_cat;reach_annex_iii;kemimarket;massbankref;mzclouddb;stoffident;swisspharma;norman;t3db","AFCGFAGUEYAMAO-UHFFFAOYSA-N","InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)","CC(=O)NCCCS(=O)(=O)O","AFCGFAGUEYAMAO-UHFFFAOYSA-N","InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)","CC(=O)NCCCS(=O)(=O)O","C5H11N1O4S1",0,"181.040878572","182.048155024","204.030099652","199.07470413","180.03360212",240.054731488,-1.044,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 3; alcohol_deterrent = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1; Drugbank = 1"]
["77222",{"$error":"#N/A"},"D-arabino-hexosulose bis(phenylhydrazone)",{"$error":"#N/A"},"534-97-4",{"$error":"#N/A"},"OCC(O)C(O)C(O)C(/C=N/Nc1ccccc1)=N/Nc2ccccc2",false,"reach_annex_iii","AFCPGKVVTICQHY-UHFFFAOYSA-N","InChI=1S/C18H22N4O4/c23-12-16(24)18(26)17(25)15(22-21-14-9-5-2-6-10-14)11-19-20-13-7-3-1-4-8-13/h1-10,16-18,21,23-26H,11-12H2","OCC(C(C(C(=NNc1ccccc1)CN=Nc1ccccc1)O)O)O","AFCPGKVVTICQHY-KWODJUKHSA-N","InChI=1S/C18H22N4O4/c23-12-16(24)18(26)17(25)15(22-21-14-9-5-2-6-10-14)11-19-20-13-7-3-1-4-8-13/h1-10,16-18,21,23-26H,11-12H2/b20-19+,22-15+","OCC(C(C(/C(=N/Nc1ccccc1)/C/N=N/c1ccccc1)O)O)O","C18H22N4O4",0,"358.164105224","359.171381676","381.153326304","376.197930782","357.156828772",417.17795814,1.774,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47930",{"$error":"#N/A"},"chloro-o-tolylmercury",{"$error":"#N/A"},"2777-37-9",{"$error":"#N/A"},"Cc1ccccc1[Hg]Cl",false,"cp_cat","AFCVKFFKAKDREZ-UHFFFAOYSA-M","InChI=1S/C7H7.ClH.Hg/c1-7-5-3-2-4-6-7;;/h2-5H,1H3;1H;/q;;+1/p-1","Cl[Hg]c1ccccc1C","AFCVKFFKAKDREZ-UHFFFAOYSA-M","InChI=1S/C7H7.ClH.Hg/c1-7-5-3-2-4-6-7;;/h2-5H,1H3;1H;/q;;+1/p-1","Cl[Hg]c1ccccc1C","C7H7Cl1Hg1",0,"327.994270934","329.001547386","350.983492014","346.028096492","326.986994482",387.00812385,2.719," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5696",{"$error":"#N/A"},"3-Methylbutyl heptanoate","3-methylbutyl heptanoate;ISOAMYL HEPTANOATE;3-Methylbutyl Heptanoate.;Isopentyl heptanoate","109-25-1",{"$error":"#N/A"},"CCCCCCC(=O)OCCC(C)C",false,"eucosmetics;kemimarket;efsa;norman;cosing;reach_annex_iii;cp_cat","AFCXVDRTNQNGHS-UHFFFAOYSA-N","InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3","CCCCCCC(=O)OCCC(C)C","AFCXVDRTNQNGHS-UHFFFAOYSA-N","InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3","CCCCCCC(=O)OCCC(C)C","C12H24O2",0,"200.177630008","201.18490646","223.166851088","218.211455566","199.170353556",259.191482924,4.628,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","flavorant = 1; perfuming = 1","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["50405",{"$error":"#N/A"},"cis-11-oxabicyclo[8.1.0]undecane",{"$error":"#N/A"},"29587-92-6",{"$error":"#N/A"},"C1CCCCC2OC2CCC1",false,"reach_annex_iii","AFCZSFUPWLSMSZ-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-2-4-6-8-10-9(11-10)7-5-3-1/h9-10H,1-8H2","C1CCCCC2C(CCC1)O2","AFCZSFUPWLSMSZ-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-2-4-6-8-10-9(11-10)7-5-3-1/h9-10H,1-8H2","C1CCCCC2C(CCC1)O2","C10H18O1",0,"154.135765196","155.143041648","177.124986276","172.169590754","153.128488744",213.149618112,3.382,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["134125","141543;145017","2,2,3-Trifluoro-3-(1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy)propanoic acid","ADO3H-Perfluoro-3-[(3-methoxy-propoxy)propanoic acid], ammonium salt;2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoic acid","919005-14-4","958445-44-8","OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F;[O-]C(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F;O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F",false,"sfishfluoro;frenchlist;normanpri;norman","AFDRCEOKCOUICI-UHFFFAOYSA-N","InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)","OC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F)(F)F","AFDRCEOKCOUICI-UHFFFAOYSA-N","InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)","OC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F)(F)F","C7H2F12O4",0,"377.976146944","378.983423396","400.965368024","396.009972502","376.968870492",436.98999986,3.551,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42574","42575","Naphthalene, 2,7-dinitro-","2,7-dinitronaphthalene","24824-27-9",{"$error":"#N/A"},"[O-][N+](=O)C1=CC2=C(C=C1)C=CC(=C2)[N+]([O-])=O;[O-][N+](=O)c1ccc2ccc(cc2c1)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AFDWAIQLYHEUIW-UHFFFAOYSA-N","InChI=1S/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H","[O-][N+](=O)c1ccc2c(c1)cc(cc2)[N+](=O)[O-]","AFDWAIQLYHEUIW-UHFFFAOYSA-N","InChI=1S/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H","[O-][N+](=O)c1ccc2c(c1)cc(cc2)[N+](=O)[O-]","C10H6N2O4",0,"218.032756692","219.040033144","241.021977772","236.06658225","217.02548024",277.046609608,3.072,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82126","122494;140574;140575","DEA-METHOXYCINNA- MATE","2-Propenoic acid, 3-(4-methoxyphenyl)-, compd. with 2,2'-iminobis[ethanol] (1:1);4-Methoxycinnamic acid;trans-4-methoxycinnamic acid;4-Methoxy-(2E)-cinnamic acid;METHOXYCINNAMIC ACID;(E)-p-methoxycinnamic acid","56265-46-4","830-09-1;943-89-5","COc1ccc(\\C=C\\C(O)=O)cc1.OCCNCCO;COc1ccc(\\C=C\\C(O)=O)cc1;COC1=CC=C(\\C=C\\C(O)=O)C=C1",true,"norman;reach_annex_iii;cp_cat;kemimarket;mzclouddb;cosing","AFDXODALSZRGIH-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)","COc1ccc(cc1)C=CC(=O)O","AFDXODALSZRGIH-QPJJXVBHSA-N","InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+","COc1ccc(cc1)/C=C/C(=O)O","C10H10O3",0,"178.06299418","179.070270632","201.05221526","196.096819738","177.055717728",237.076847096,1.824,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82127","122493","DEA-METHOXYCINNA- MATE","2-Propenoic acid, 3-(4-methoxyphenyl)-, compd. with 2,2'-iminobis[ethanol] (1:1);4-Methoxycinnamic acid;trans-4-methoxycinnamic acid","56265-46-4","830-09-1","OCCNCCO.COC1=CC=C(C=CC(O)=O)C=C1;COC1=CC=C(C=CC(O)=O)C=C1",true,"eucosmetics;massbankref","AFDXODALSZRGIH-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)","COc1ccc(cc1)C=CC(=O)O","AFDXODALSZRGIH-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)","COc1ccc(cc1)C=CC(=O)O","C10H10O3",0,"178.06299418","179.070270632","201.05221526","196.096819738","177.055717728",237.076847096,1.824,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["36542",{"$error":"#N/A"},"trans-bicyclo(4.4.0)decan-1-one",{"$error":"#N/A"},"21370-71-8",{"$error":"#N/A"},"O=C1CCC[C@H]2CCCC[C@H]12",false,"reach_annex_iii","AFEFRXAPJRCTOW-UHFFFAOYSA-N","InChI=1S/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2","O=C1CCCC2C1CCCC2","AFEFRXAPJRCTOW-BDAKNGLRSA-N","InChI=1S/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2/t8-,9+/m1/s1","O=C1CCC[C@@H]2[C@@H]1CCCC2","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.519,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70492",{"$error":"#N/A"},"Bicyclo[4.4.0]decan-1-one",{"$error":"#N/A"},"4832-16-0",{"$error":"#N/A"},"O=C1CCCC2CCCCC12",false,"reach_annex_iii","AFEFRXAPJRCTOW-UHFFFAOYSA-N","InChI=1S/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2","O=C1CCCC2C1CCCC2","AFEFRXAPJRCTOW-UHFFFAOYSA-N","InChI=1S/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2","O=C1CCCC2C1CCCC2","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.519,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32435","72923;87815","Sodium DL-2-hydroxybutyrate","Sodium 2-hydroxybutyrate;(±)-2-hydroxybutyric acid;(+/-)-2-hydroxybutyric acid;DL-2-Hydroxybutyric acid","19054-57-0","5094-24-6;600-15-7","[Na+].CCC(O)C([O-])=O;CCC(O)C(O)=O",false,"reach_annex_iii;kemimarket;cp_cat","AFENDNXGAFYKQO-UHFFFAOYSA-N","InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)","CCC(C(=O)O)O","AFENDNXGAFYKQO-UHFFFAOYSA-N","InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)","CCC(C(=O)O)O","C4H8O3",0,"104.047344116","105.054620568","127.036565196","122.081169674","103.040067664",163.061197032,-0.233,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["96302",{"$error":"#N/A"},"4-[(4-aminophenyl)methyl]-o-toluidine",{"$error":"#N/A"},"64497-21-8",{"$error":"#N/A"},"Cc1cc(Cc2ccc(N)cc2)ccc1N",false,"reach_annex_iii","AFEORBFSJSJGDW-UHFFFAOYSA-N","InChI=1S/C14H16N2/c1-10-8-12(4-7-14(10)16)9-11-2-5-13(15)6-3-11/h2-8H,9,15-16H2,1H3","Nc1ccc(cc1)Cc1ccc(c(c1)C)N","AFEORBFSJSJGDW-UHFFFAOYSA-N","InChI=1S/C14H16N2/c1-10-8-12(4-7-14(10)16)9-11-2-5-13(15)6-3-11/h2-8H,9,15-16H2,1H3","Nc1ccc(cc1)Cc1ccc(c(c1)C)N","C14H16N2",0,"212.131348532","213.138624984","235.120569612","230.16517409","211.12407208",271.145201448,2.58,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104329",{"$error":"#N/A"},"1-(allyloxy)-4-(1-methyl-1-phenylethyl)benzene",{"$error":"#N/A"},"68443-36-7",{"$error":"#N/A"},"CC(C)(c1ccccc1)c2ccc(OCC=C)cc2",false,"reach_annex_iii","AFERVIBWARYXAW-UHFFFAOYSA-N","InChI=1S/C18H20O/c1-4-14-19-17-12-10-16(11-13-17)18(2,3)15-8-6-5-7-9-15/h4-13H,1,14H2,2-3H3","C=CCOc1ccc(cc1)C(c1ccccc1)(C)C","AFERVIBWARYXAW-UHFFFAOYSA-N","InChI=1S/C18H20O/c1-4-14-19-17-12-10-16(11-13-17)18(2,3)15-8-6-5-7-9-15/h4-13H,1,14H2,2-3H3","C=CCOc1ccc(cc1)C(c1ccccc1)(C)C","C18H20O1",0,"252.15141526","253.158691712","275.14063634","270.185240818","251.144138808",311.165268176,5.864,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["120616",{"$error":"#N/A"},"Calcium (6S)-folinate","CALCIUM LEVOFOLINATE;levofolinate","80433-71-2",{"$error":"#N/A"},"[Ca++].NC1=NC(=O)C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC([O-])=O)C([O-])=O)N2C=O)N1",false,"cp_cat","AFFDJSNPCNCZFO-UHFFFAOYSA-N","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)","O=CN1C(CN=C2C1C(=O)N=C(N2)N)CNc1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O","AFFDJSNPCNCZFO-IKCIUXDWSA-N","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)/t12-,13+,15?/m0/s1","O=CN1[C@H](CN=C2C1C(=O)N=C(N2)N)CNc1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O","C20H23N7O7",0,"473.165896146","474.173172598","496.155117226","491.199721704","472.158619694",532.179749062,-3.502,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79192",{"$error":"#N/A"},"Pteroyl-D-glutamic acid",{"$error":"#N/A"},"54353-24-1",{"$error":"#N/A"},"NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O)N1",false,"cp_cat","AFFDJSNPCNCZFO-UHFFFAOYSA-N","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)","O=CN1C(CN=C2C1C(=O)N=C(N2)N)CNc1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O","AFFDJSNPCNCZFO-JVWICGRDSA-N","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)/t12?,13-,15?/m1/s1","O=CN1C(CN=C2C1C(=O)N=C(N2)N)CNc1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O","C20H23N7O7",0,"473.165896146","474.173172598","496.155117226","491.199721704","472.158619694",532.179749062,-3.502,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22267","22268;84584;84585;88292","Folinic acid calcium salt","Leucovorin;Calcium folinate;Pteroyl-D-glutamic acid;Folinic acid;5-formyltetrahydrofolic acid;5-Formyl-5,6,7,8-Tetrahydrofolate;Calcium folinate pentahydrate","1492-18-8","58-05-9;6035-45-6","[Ca++].NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1;[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1;NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1;O.O.O.O.O.[Ca].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1;O.O.O.O.O.[Ca++].NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1",false,"kemimarket;stoffident;reach_annex_iii;cp_cat;swisspharma;tox21sl","AFFDJSNPCNCZFO-UHFFFAOYSA-N","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)","O=CN1C(CN=C2C1C(=O)N=C(N2)N)CNc1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O","AFFDJSNPCNCZFO-OWYJLGKBSA-N","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)/t12?,13-,15?/m0/s1","O=CN1C(CN=C2C1C(=O)N=C(N2)N)CNc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O","C20H23N7O7",0,"473.165896146","474.173172598","496.155117226","491.199721704","472.158619694",532.179749062,-3.502,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22269","120615","Folinic acid calcium salt","Leucovorin;Calcium folinate;Pteroyl-D-glutamic acid;Calcium (6S)-folinate;CALCIUM LEVOFOLINATE;levofolinate","1492-18-8","80433-71-2","[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(NC[C@@]2([H])CNC3=C(N2C=O)C(O)=NC(=N)N3)C=C1)C(O)=O;[Ca++].NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1",false,"t3db;stoffident","AFFDJSNPCNCZFO-UHFFFAOYSA-N","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)","O=CN1C(CN=C2C1C(=NC(=N)N2)O)CNc1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O","AFFDJSNPCNCZFO-QNIGDANOSA-N","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)/t12-,13-,15?/m0/s1","O=CN1[C@H](CN=C2C1C(=NC(=N)N2)O)CNc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O","C20H23N7O7",0,"473.165896146","474.173172598","496.155117226","491.199721704","472.158619694",532.179749062,-1.195,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85815",{"$error":"#N/A"},"(E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne",{"$error":"#N/A"},"58763-67-0",{"$error":"#N/A"},"CCOC(C)OCCCCCC\\C=C\\C#CCC",false,"reach_annex_iii","AFFLAKUHPBBSGC-UHFFFAOYSA-N","InChI=1S/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h8-9,16H,4-5,10-15H2,1-3H3","CCOC(OCCCCCCC=CC#CCC)C","AFFLAKUHPBBSGC-CMDGGOBGSA-N","InChI=1S/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h8-9,16H,4-5,10-15H2,1-3H3/b9-8+","CCOC(OCCCCCC/C=C/C#CCC)C","C16H28O2",0,"252.208930136","253.216206588","275.198151216","270.242755694","251.201653684",311.222783052,5.428,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121644",{"$error":"#N/A"},"mergocriptine",{"$error":"#N/A"},"81968-16-3",{"$error":"#N/A"},"CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(C)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C",false,"cp_cat","AFFLEALSHYGOOD-UHFFFAOYSA-N","InChI=1S/C33H43N5O5/c1-17(2)13-26-30(40)37-12-8-11-27(37)33(42)38(26)31(41)32(43-33,18(3)4)35-29(39)20-14-23-21-9-7-10-24-28(21)22(19(5)34-24)15-25(23)36(6)16-20/h7,9-10,14,17-18,20,25-27,34,42H,8,11-13,15-16H2,1-6H3,(H,35,39)","CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c([nH]3)C)C(C)C)O)C","AFFLEALSHYGOOD-NOURLPFCSA-N","InChI=1S/C33H43N5O5/c1-17(2)13-26-30(40)37-12-8-11-27(37)33(42)38(26)31(41)32(43-33,18(3)4)35-29(39)20-14-23-21-9-7-10-24-28(21)22(19(5)34-24)15-25(23)36(6)16-20/h7,9-10,14,17-18,20,25-27,34,42H,8,11-13,15-16H2,1-6H3,(H,35,39)/t20-,25-,26+,27+,32-,33+/m1/s1","CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)C)C(C)C)O)C","C33H43N5O5",0,"589.326419526","590.333695978","612.315640606","607.360245084","588.319143074",648.340272442,3.219,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43410","56342;98619;101982;129966","1-Decene, homopolymer","1-Decene, polymer with sulfur dioxide;1-Decene, polymer with 1-octene, hydrogenated;Dec-1-ene, homopolymer, hydrogenated Dec-1-ene, oligomers, hydrogenated;1-Decene, homopolymer, hydrogenated;HYDROGENATED POLYDECENE;1-Decene;dec-1-ene;DECENE","25189-70-2","33990-98-6;66070-54-0;68037-01-4;872-05-9","CCCCCCCCC=C;CCCCCCCCC=C.O=[S]=O;CCCCCCCCC=C.CCCCCCC=C",false,"cp_cat;cosing;oecd_hpv;kemimarket;nioshicsc;stoffident;tox21sl;norman","AFFLGGQVNFXPEV-UHFFFAOYSA-N","InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","CCCCCCCCC=C","AFFLGGQVNFXPEV-UHFFFAOYSA-N","InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","CCCCCCCCC=C","C10H20",0,"140.15650064","141.163777092","163.14572172","158.190326198","139.149224188",199.170353556,5.664,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 9; plastics = 3; filler = 2; lubricant = 2; oil = 2; raw_material = 2; resource_extraction = 2; adhesive = 1; chemical = 1; fluid_property_modulator = 1; food_contact = 1; fuel = 1; gas = 1; industrial_manufacturing_ACToRUseDB = 1; machines = 1; metals = 1; paint = 1; rubber = 1; soap = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 5; SPIN NACE = 5; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 4; SPIN UC62 = 4; ACToR Assays and Lists = 1; ACToR UseDB = 1; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1; SPIN detpcat = 1"]
["31679","31680;31681","TBSA","2-(Trifluoromethyl)benzenesulfonamide;2-(trifluoromethyl)benzenesulfonamide;[Name confidential or not available]","1869-24-5",{"$error":"#N/A"},"C1=CC=C(C(=C1)C(F)(F)F)S(=O)(=O)N;NS(=O)(=O)C1=CC=CC=C1C(F)(F)F;NS(=O)(=O)c1ccccc1C(F)(F)F",false,"efsa;stoffident;norman","AFFPZJFLSDVZBV-UHFFFAOYSA-N","InChI=1S/C7H6F3NO2S/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-4H,(H2,11,12,13)","FC(c1ccccc1S(=O)(=O)N)(F)F","AFFPZJFLSDVZBV-UHFFFAOYSA-N","InChI=1S/C7H6F3NO2S/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-4H,(H2,11,12,13)","FC(c1ccccc1S(=O)(=O)N)(F)F","C7H6F3N1O2S1",0,"225.007133772","226.014410224","247.996354852","243.04095933","223.99985732",284.020986688,1.406,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82683","82684","Carvasept","5-chlorocarvacrol;CHLOROCARVACROL","5665-94-1",{"$error":"#N/A"},"CC(C)C1=C(Cl)C=C(C)C(O)=C1;CC(C)c1cc(O)c(C)cc1Cl",false,"kemimarket;swisspharma;reach_annex_iii","AFFXNOIULZQAML-UHFFFAOYSA-N","InChI=1S/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3","CC(c1cc(O)c(cc1Cl)C)C","AFFXNOIULZQAML-UHFFFAOYSA-N","InChI=1S/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3","CC(c1cc(O)c(cc1Cl)C)C","C10H13Cl1O1",0,"184.065492746","185.072769198","207.054713826","202.099318304","183.058216294",243.079345662,3.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82440",{"$error":"#N/A"},"Perfluoromethyl methacrylate","Trifluoromethyl methacrylate","56487-95-7",{"$error":"#N/A"},"CC(=C)C(=O)OC(F)(F)F",false,"kemimarket;reach_annex_iii","AFFZTFNQQHNSEG-UHFFFAOYSA-N","InChI=1S/C5H5F3O2/c1-3(2)4(9)10-5(6,7)8/h1H2,2H3","O=C(C(=C)C)OC(F)(F)F","AFFZTFNQQHNSEG-UHFFFAOYSA-N","InChI=1S/C5H5F3O2/c1-3(2)4(9)10-5(6,7)8/h1H2,2H3","O=C(C(=C)C)OC(F)(F)F","C5H5F3O2",0,"154.024164","155.031440452","177.01338508","172.057989558","153.016887548",213.038016916,1.966,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66519",{"$error":"#N/A"},"Chloroicosane",{"$error":"#N/A"},"42217-02-7",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCCCCl",false,"kemimarket;reach_annex_iii","AFGNVSCTEXUEJE-UHFFFAOYSA-N","InChI=1S/C20H41Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3","CCCCCCCCCCCCCCCCCCCCCl","AFGNVSCTEXUEJE-UHFFFAOYSA-N","InChI=1S/C20H41Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3","CCCCCCCCCCCCCCCCCCCCCl","C20H41Cl1",0,"316.289679022","317.296955474","339.278900102","334.32350458","315.28240257",375.303531938,11.429,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["19292",{"$error":"#N/A"},"aloin","(R)-10-ß-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one;(R)-10-?-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one;Aloin A","1415-73-2",{"$error":"#N/A"},"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O",false,"kemimarket;stoffident","AFHJQYHRLPMKHU-UHFFFAOYSA-N","InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2","OCc1cc(O)c2c(c1)C(C1OC(CO)C(C(C1O)O)O)c1c(C2=O)c(O)ccc1","AFHJQYHRLPMKHU-OSYMLPPYSA-N","InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1","OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1","C21H22O9",0,"418.126382284","419.133658736","441.115603364","436.160207842","417.119105832",477.1402352,-0.287000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; food = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["48717",{"$error":"#N/A"},"ALOIN",{"$error":"#N/A"},"28371-16-6",{"$error":"#N/A"},"OCC1OC(C(O)C(O)C1O)[C@H]2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24",false,"cp_cat","AFHJQYHRLPMKHU-UHFFFAOYSA-N","InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2","OCc1cc(O)c2c(c1)C(C1OC(CO)C(C(C1O)O)O)c1c(C2=O)c(O)ccc1","AFHJQYHRLPMKHU-QVLOPWTGSA-N","InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13?,14-,17?,19?,20?,21?/m0/s1","OCc1cc(O)c2c(c1)[C@@H](C1OC(CO)C(C(C1O)O)O)c1c(C2=O)c(O)ccc1","C21H22O9",0,"418.126382284","419.133658736","441.115603364","436.160207842","417.119105832",477.1402352,-0.287000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["19290","19291;73683","aloin","(R)-10-ß-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one;(R)-10-?-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one;Aloin A;[Name confidential or not available]","1415-73-2","5133-19-7","OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12;OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24",false,"norman;reach_annex_iii;cp_cat","AFHJQYHRLPMKHU-UHFFFAOYSA-N","InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2","OCc1cc(O)c2c(c1)C(C1OC(CO)C(C(C1O)O)O)c1c(C2=O)c(O)ccc1","AFHJQYHRLPMKHU-WEZNYRQKSA-N","InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1","OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1","C21H22O9",0,"418.126382284","419.133658736","441.115603364","436.160207842","417.119105832",477.1402352,-0.287000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63435",{"$error":"#N/A"},"1-isopropoxypropan-2-ol",{"$error":"#N/A"},"3944-36-3",{"$error":"#N/A"},"CC(C)OCC(C)O",false,"reach_annex_iii;cp_cat","AFHJYKBGDDJSRR-UHFFFAOYSA-N","InChI=1S/C6H14O2/c1-5(2)8-4-6(3)7/h5-7H,4H2,1-3H3","CC(OCC(O)C)C","AFHJYKBGDDJSRR-UHFFFAOYSA-N","InChI=1S/C6H14O2/c1-5(2)8-4-6(3)7/h5-7H,4H2,1-3H3","CC(OCC(O)C)C","C6H14O2",0,"118.099379688","119.10665614","141.088600768","136.133205246","117.092103236",177.113232604,0.654,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"colorant = 1; consumer_use_ACToRUseDB = 1; fixative = 1; industrial_manufacturing_ACToRUseDB = 1","ACToR UseDB = 2; SPIN UC62 = 2"]
["65371",{"$error":"#N/A"},"[(methoxycarbonyl)amino][(4-methylphenyl)sulphonyl]acetic acid",{"$error":"#N/A"},"41141-95-1",{"$error":"#N/A"},"COC(=O)NC(C(O)=O)[S](=O)(=O)c1ccc(C)cc1",false,"reach_annex_iii","AFHMCCYRILDPQC-UHFFFAOYSA-N","InChI=1S/C11H13NO6S/c1-7-3-5-8(6-4-7)19(16,17)9(10(13)14)12-11(15)18-2/h3-6,9H,1-2H3,(H,12,15)(H,13,14)","COC(=O)NC(S(=O)(=O)c1ccc(cc1)C)C(=O)O","AFHMCCYRILDPQC-UHFFFAOYSA-N","InChI=1S/C11H13NO6S/c1-7-3-5-8(6-4-7)19(16,17)9(10(13)14)12-11(15)18-2/h3-6,9H,1-2H3,(H,12,15)(H,13,14)","COC(=O)NC(S(=O)(=O)c1ccc(cc1)C)C(=O)O","C11H13N1O6S1",0,"287.046357876","288.053634328","310.035578956","305.080183434","286.039081424",346.060210792,0.713000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60894",{"$error":"#N/A"},"1,1,1,2,2,3,3-heptafluoro-4-iodobutane","Butane, 1,1,1,2,2,3,3-heptafluoro-4-iodo-","374-98-1",{"$error":"#N/A"},"FC(F)(F)C(F)(F)C(F)(F)CI",false,"sfishfluoro;reach_annex_iii","AFHPVXVEXINDFS-UHFFFAOYSA-N","InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2","ICC(C(C(F)(F)F)(F)F)(F)F","AFHPVXVEXINDFS-UHFFFAOYSA-N","InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2","ICC(C(C(F)(F)F)(F)F)(F)F","C4H2F7I1",0,"309.908945464","310.916221916","332.898166544","327.942771022","308.901669012",368.92279838,4.7,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135641",{"$error":"#N/A"},"POLYFLGSID_881020","1,1'-[oxybis[(1-methylethylene)oxy]]bis[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11, 12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol] (EINECS)","93776-03-5",{"$error":"#N/A"},"CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F",false,"sfishfluoro","AFHRHKTUTFIHHJ-UHFFFAOYSA-N","InChI=1S/C38H24F54O5/c1-9(5-95-7-11(93)3-13(39,40)17(45,46)21(53,54)25(61,62)29(69,70)33(77,78)31(73,74)27(65,66)23(57,58)19(49,50)15(43,35(81,82)83)36(84,85)86)97-10(2)6-96-8-12(94)4-14(41,42)18(47,48)22(55,56)26(63,64)30(71,72)34(79,80)32(75,76)28(67,68)24(59,60)20(51,52)16(44,37(87,88)89)38(90,91)92/h9-12,93-94H,3-8H2,1-2H3","CC(OC(COCC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C)COCC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O","AFHRHKTUTFIHHJ-UHFFFAOYSA-N","InChI=1S/C38H24F54O5/c1-9(5-95-7-11(93)3-13(39,40)17(45,46)21(53,54)25(61,62)29(69,70)33(77,78)31(73,74)27(65,66)23(57,58)19(49,50)15(43,35(81,82)83)36(84,85)86)97-10(2)6-96-8-12(94)4-14(41,42)18(47,48)22(55,56)26(63,64)30(71,72)34(79,80)32(75,76)28(67,68)24(59,60)20(51,52)16(44,37(87,88)89)38(90,91)92/h9-12,93-94H,3-8H2,1-2H3","CC(OC(COCC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C)COCC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O","C38H24F54O5",0,"1586.076146668","1587.08342312","1609.065367748","1604.109972226","1585.068870216",1645.089999584,24.2,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92831","92832","1,3-Dihydro-4-methyl-2H-1,5-benzodiazepin-2-one","1,3-dihydro-4-methyl-2H-1,5-benzodiazepin-2-one","6276-48-8",{"$error":"#N/A"},"CC1=NC2=CC=CC=C2NC(=O)C1;CC1=Nc2ccccc2NC(=O)C1",false,"kemimarket;reach_annex_iii","AFHSLLLKMSITIA-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5H,6H2,1H3,(H,12,13)","O=C1CC(=Nc2c(N1)cccc2)C","AFHSLLLKMSITIA-UHFFFAOYSA-N","InChI=1S/C10H10N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5H,6H2,1H3,(H,12,13)","O=C1CC(=Nc2c(N1)cccc2)C","C10H10N2O1",0,"174.07931296","175.086589412","197.06853404","192.113138518","173.072036508",233.093165876,0.378,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82015",{"$error":"#N/A"},"3-[1,1'-biphenyl]-4-yl-3,4-dihydronaphthalen-1(2H)-one",{"$error":"#N/A"},"56181-65-8",{"$error":"#N/A"},"O=C1CC(Cc2ccccc12)c3ccc(cc3)c4ccccc4",false,"reach_annex_iii","AFIAHUCZUURHQW-UHFFFAOYSA-N","InChI=1S/C22H18O/c23-22-15-20(14-19-8-4-5-9-21(19)22)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20H,14-15H2","O=C1CC(Cc2c1cccc2)c1ccc(cc1)c1ccccc1","AFIAHUCZUURHQW-UHFFFAOYSA-N","InChI=1S/C22H18O/c23-22-15-20(14-19-8-4-5-9-21(19)22)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20H,14-15H2","O=C1CC(Cc2c1cccc2)c1ccc(cc1)c1ccccc1","C22H18O1",0,"298.135765196","299.143041648","321.124986276","316.169590754","297.128488744",357.149618112,5.464,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37105","37106","Silane, (4-chlorophenyl)triethoxy-","(4-chlorophenyl)triethoxysilane","21700-74-3",{"$error":"#N/A"},"CCO[Si](OCC)(OCC)C1=CC=C(Cl)C=C1;CCO[Si](OCC)(OCC)c1ccc(Cl)cc1",false,"kemimarket;reach_annex_iii","AFILDYMJSTXBAR-UHFFFAOYSA-N","InChI=1S/C12H19ClO3Si/c1-4-14-17(15-5-2,16-6-3)12-9-7-11(13)8-10-12/h7-10H,4-6H2,1-3H3","CCO[Si](c1ccc(cc1)Cl)(OCC)OCC","AFILDYMJSTXBAR-UHFFFAOYSA-N","InChI=1S/C12H19ClO3Si/c1-4-14-17(15-5-2,16-6-3)12-9-7-11(13)8-10-12/h7-10H,4-6H2,1-3H3","CCO[Si](c1ccc(cc1)Cl)(OCC)OCC","C12H19Cl1O3Si1",0,"274.079198668","275.08647512","297.068419748","292.113024226","273.071922216",333.093051584,4.028,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67447",{"$error":"#N/A"},"5’,5’’’’-(1,1,1-trifluoropropane-2,2-diyl)bis(1,1’:3’,1’’-terphenyl-2’-ol)",{"$error":"#N/A"},"43100-47-6",{"$error":"#N/A"},"CC(c1cc(c(O)c(c1)-c1ccccc1)-c1ccccc1)(c1cc(c(O)c(c1)-c1ccccc1)-c1ccccc1)C(F)(F)F",false,"norman","AFINGIXRSWIXIG-UHFFFAOYSA-N","InChI=1S/C39H29F3O2/c1-38(39(40,41)42,30-22-32(26-14-6-2-7-15-26)36(43)33(23-30)27-16-8-3-9-17-27)31-24-34(28-18-10-4-11-19-28)37(44)35(25-31)29-20-12-5-13-21-29/h2-25,43-44H,1H3","Oc1c(cc(cc1c1ccccc1)C(C(F)(F)F)(c1cc(c2ccccc2)c(c(c1)c1ccccc1)O)C)c1ccccc1","AFINGIXRSWIXIG-UHFFFAOYSA-N","InChI=1S/C39H29F3O2/c1-38(39(40,41)42,30-22-32(26-14-6-2-7-15-26)36(43)33(23-30)27-16-8-3-9-17-27)31-24-34(28-18-10-4-11-19-28)37(44)35(25-31)29-20-12-5-13-21-29/h2-25,43-44H,1H3","Oc1c(cc(cc1c1ccccc1)C(C(F)(F)F)(c1cc(c2ccccc2)c(c(c1)c1ccccc1)O)C)c1ccccc1","C39H29F3O2",0,"586.211964768","587.21924122","609.201185848","604.245790326","585.204688316",645.225817684,12.651,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36023",{"$error":"#N/A"},"3,6-bis[(5-chloro-2-hydroxy-3-sulphophenyl)azo]-4,5-dihydroxynaphthalene-2,7-disulphonic acid",{"$error":"#N/A"},"2103-73-3",{"$error":"#N/A"},"Oc1c(N\\N=C\\2C(=O)C3=C(C=C2[S](O)(=O)=O)C=C(\\C(=N/Nc4cc(Cl)cc(c4O)[S](O)(=O)=O)C3=O)[S](O)(=O)=O)cc(Cl)cc1[S](O)(=O)=O",false,"reach_annex_iii","AFJMFOWGOIVHGP-UHFFFAOYSA-N","InChI=1S/C22H14Cl2N4O16S4/c23-8-3-10(19(29)14(5-8)47(39,40)41)25-27-17-12(45(33,34)35)1-7-2-13(46(36,37)38)18(22(32)16(7)21(17)31)28-26-11-4-9(24)6-15(20(11)30)48(42,43)44/h1-6,17-18,29-30H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)","Clc1cc(N=NC2C(=O)C3=C(C=C2S(=O)(=O)O)C=C(C(C3=O)N=Nc2cc(Cl)cc(c2O)S(=O)(=O)O)S(=O)(=O)O)c(c(c1)S(=O)(=O)O)O","AFJMFOWGOIVHGP-NBHCHVEOSA-N","InChI=1S/C22H14Cl2N4O16S4/c23-8-3-10(19(29)14(5-8)47(39,40)41)25-27-17-12(45(33,34)35)1-7-2-13(46(36,37)38)18(22(32)16(7)21(17)31)28-26-11-4-9(24)6-15(20(11)30)48(42,43)44/h1-6,17-18,29-30H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b27-25+,28-26+","Clc1cc(/N=N/C2C(=O)C3=C(C=C2S(=O)(=O)O)C=C(C(C3=O)/N=N/c2cc(Cl)cc(c2O)S(=O)(=O)O)S(=O)(=O)O)c(c(c1)S(=O)(=O)O)O","C22H14Cl2N4O16S4",0,"787.866468748","788.8737452","810.855689828","805.900294306","786.859192296",846.880321664,0.958,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["105741",{"$error":"#N/A"},"Echitamine",{"$error":"#N/A"},"6871-44-9",{"$error":"#N/A"},"COC(=O)C1(CO)[C@H]\\2C[C@H](O)[C@@]34Nc5ccccc5[C@@]13CC[N@@+]4(C)CC2=C/C",false,"reach_annex_iii","AFJPGVUCVDCFPM-UHFFFAOYSA-N","InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1","COC(=O)C1(CO)C2CC(C34C1(CC[N+]4(CC2=CC)C)c1ccccc1N3)O","AFJPGVUCVDCFPM-OBYWIAIFSA-N","InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1","COC(=O)C1(CO)[C@H]2C[C@@H]([C@]34[C@@]1(CC[N@+]4(C/C/2=C/C)C)c1ccccc1N3)O","C22H29N2O4",1,"385.212732428","386.22000888","408.201953508","403.246557986","384.205455976",444.226585344,0.325,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47979","69702","cis-4-cyclohexene-1,2-dicarboximide","Tetrahydrophthalimide;3,4,5,6-tetrahydrophthalimide","27813-21-4","4720-86-9","O=C1NC(=O)C2=C1CCCC2",false,"kemimarket;reach_annex_iii","AFJWMGOTLUUGHF-UHFFFAOYSA-N","InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H2,(H,9,10,11)","O=C1NC(=O)C2=C1CCCC2","AFJWMGOTLUUGHF-UHFFFAOYSA-N","InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H2,(H,9,10,11)","O=C1NC(=O)C2=C1CCCC2","C8H9N1O2",0,"151.063328538","152.07060499","174.052549618","169.097154096","150.056052086",210.077181454,0.274,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84553","84554","7-(Dimethylamino)-4-methoxy-1-methyl-1,8-naphthyridin-2(1H)-one","7-(dimethylamino)-4-methoxy-1-methyl-1,8-naphthyridin-2(1H)-one","57980-10-6",{"$error":"#N/A"},"COC1=CC(=O)N(C)C2=C1C=CC(=N2)N(C)C;COC1=CC(=O)N(C)c2nc(ccc12)N(C)C",false,"kemimarket;reach_annex_iii","AFKJTHQMVIWPPA-UHFFFAOYSA-N","InChI=1S/C12H15N3O2/c1-14(2)10-6-5-8-9(17-4)7-11(16)15(3)12(8)13-10/h5-7H,1-4H3","COc1cc(=O)n(c2c1ccc(n2)N(C)C)C","AFKJTHQMVIWPPA-UHFFFAOYSA-N","InChI=1S/C12H15N3O2/c1-14(2)10-6-5-8-9(17-4)7-11(16)15(3)12(8)13-10/h5-7H,1-4H3","COc1cc(=O)n(c2c1ccc(n2)N(C)C)C","C12H15N3O2",0,"233.11642675","234.123703202","256.10564783","251.150252308","232.109150298",292.130279666,2.684,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28151","28152","4-Benzyloxybenzyl alcohol","4-benzyloxybenzyl alcohol","1700-30-7",{"$error":"#N/A"},"OCC1=CC(OCC2=CC=CC=C2)=CC=C1;OCc1cccc(OCc2ccccc2)c1",false,"kemimarket;reach_annex_iii","AFKLSWIRJUJWKY-UHFFFAOYSA-N","InChI=1S/C14H14O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2","OCc1cccc(c1)OCc1ccccc1","AFKLSWIRJUJWKY-UHFFFAOYSA-N","InChI=1S/C14H14O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2","OCc1cccc(c1)OCc1ccccc1","C14H14O2",0,"214.099379688","215.10665614","237.088600768","232.133205246","213.092103236",273.113232604,2.836,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41700","41701","4-Cyclohexylcyclohexanol","4-cyclohexylcyclohexanol","2433-14-9",{"$error":"#N/A"},"OC1CCC(CC1)C1CCCCC1;OC1CCC(CC1)C2CCCCC2",false,"kemimarket;reach_annex_iii","AFKMHDZOVNDWLO-UHFFFAOYSA-N","InChI=1S/C12H22O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-13H,1-9H2","OC1CCC(CC1)C1CCCCC1","AFKMHDZOVNDWLO-UHFFFAOYSA-N","InChI=1S/C12H22O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-13H,1-9H2","OC1CCC(CC1)C1CCCCC1","C12H22O1",0,"182.167065324","183.174341776","205.156286404","200.200890882","181.159788872",241.18091824,4.281,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26258",{"$error":"#N/A"},"a-methylphenethyl isothiocyanate",{"$error":"#N/A"},"16220-05-6",{"$error":"#N/A"},"CC(Cc1ccccc1)N=C=S",false,"reach_annex_iii","AFKRLUUCCIMVQP-UHFFFAOYSA-N","InChI=1S/C10H11NS/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3","CC(Cc1ccccc1)N=C=S","AFKRLUUCCIMVQP-UHFFFAOYSA-N","InChI=1S/C10H11NS/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3","CC(Cc1ccccc1)N=C=S","C10H11N1S1",0,"177.061220092","178.068496544","200.050441172","195.09504565","176.05394364",236.075073008,3.846,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60179","60180;60181;120939","penethamate hydroiodide","Penethamate;ephicillin;diethyl(2-(6-(2-phenylacetamido)penicillanoyloxy)ethyl)ammonium iodide;Diethyl(2-(6-(2-phenylacetamido)penicillanoyloxy)ethyl)ammonium iodide","3689-73-4","808-71-9","[I-].CCN(CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc3ccccc3)C2=O.[H+];CCN(CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)CC1=CC=CC=C1)C2=O;CCN(CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C2=O",false,"cp_cat;itnantibiotic;stoffident;norman;reach_annex_iii","AFKRZUUZFWTBCC-UHFFFAOYSA-N","InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)","CCN(CCOC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)Cc1ccccc1)CC","AFKRZUUZFWTBCC-WSTZPKSXSA-N","InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1","CCN(CCOC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)Cc1ccccc1)CC","C22H31N3O4S1",0,"433.203527232","434.210803684","456.192748312","451.23735279","432.19625078",492.217380148,2.512,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["109194","109195","Benzeneethanol, .alpha.-(1-methylethyl)-","3-Methyl-1-phenylbutan-2-ol.;3-methyl-1-phenylbutan-2-ol;METHYL-PHENYLBUTANOL","705-58-8",{"$error":"#N/A"},"CC(C)C(O)CC1=CC=CC=C1;CC(C)C(O)Cc1ccccc1",false,"eucosmetics;norman;cosing;reach_annex_iii;cp_cat","AFLKKLSCQQGOEK-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3","OC(C(C)C)Cc1ccccc1","AFLKKLSCQQGOEK-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3","OC(C(C)C)Cc1ccccc1","C11H16O1",0,"164.120115132","165.127391584","187.109336212","182.15394069","163.11283868",223.133968048,2.484,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["140366","140367","7-Bromo-5-chloroquinolin-ol","7-bromo-5-chloroquinolin-ol","94275-80-6",{"$error":"#N/A"},"ClC1=CC(Br)=CC2=C1C=CC(=O)N2;Clc1cc(Br)cc2NC(=O)C=Cc12",false,"kemimarket;reach_annex_iii","AFLLVELQLSQJHK-UHFFFAOYSA-N","InChI=1S/C9H5BrClNO/c10-5-3-7(11)6-1-2-9(13)12-8(6)4-5/h1-4H,(H,12,13)","Brc1cc(Cl)c2c(c1)[nH]c(=O)cc2","AFLLVELQLSQJHK-UHFFFAOYSA-N","InChI=1S/C9H5BrClNO/c10-5-3-7(11)6-1-2-9(13)12-8(6)4-5/h1-4H,(H,12,13)","Brc1cc(Cl)c2c(c1)[nH]c(=O)cc2","C9H5Br1Cl1N1O1",0,"256.9243044","257.931580852","279.91352548","274.958129958","255.917027948",315.938157316,3.591,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["166",{"$error":"#N/A"},"Cyclohexanone oxime","Cyclohexanone, oxime;cyclohexanone oxime","100-64-1",{"$error":"#N/A"},"ON=C1CCCCC1",false,"kemimarket;stoffident;tox21sl;toxcast;norman;cp_cat;oecd_hpv","AFLQDEOAJRGCOW-UHFFFAOYSA-N","InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h6H,1-5H2","O=NC1CCCCC1","AFLQDEOAJRGCOW-UHFFFAOYSA-N","InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h6H,1-5H2","O=NC1CCCCC1","C6H11N1O1",0,"113.084063982","114.091340434","136.073285062","131.11788954","112.07678753",172.097916898,1.724,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["12529","51403;51404","Nitrogen mustard N-oxide","NITROGEN MUSTARD N-OXIDE;NITROGEN MUSTARD N-OXIDE HYDROCHLORIDE;Nitrogen mustard oxide","126-85-2","302-70-5","C[N+]([O-])(CCCl)CCCl;[H+].[Cl-].C[N+]([O-])(CCCl)CCCl;Cl.C[N+]([O-])(CCCl)CCCl",false,"oehha;tox21sl;cp_cat","AFLXUQUGROGEFA-UHFFFAOYSA-N","InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3","ClCC[N+](CCCl)(C)[O-]","AFLXUQUGROGEFA-UHFFFAOYSA-N","InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3","ClCC[N+](CCCl)(C)[O-]","C5H11Cl2N1O1",0,"171.021769402","172.029045854","194.010990482","189.05559496","170.01449295",230.035622318,0.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"cosmetics = 2; personal_care = 2; prohibited_ASEAN = 2","ACToR Assays and Lists = 2"]
["47637",{"$error":"#N/A"},"Thioproline",{"$error":"#N/A"},"2756-91-4",{"$error":"#N/A"},"SC(=O)C1CCCN1",false,"cp_cat","AFMIFWUUCHCHNN-UHFFFAOYSA-N","InChI=1S/C5H9NOS/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","SC(=O)C1CCCN1","AFMIFWUUCHCHNN-UHFFFAOYSA-N","InChI=1S/C5H9NOS/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","SC(=O)C1CCCN1","C5H9N1O1S1",0,"131.040484648","132.0477611","154.029705728","149.074310206","130.033208196",190.054337564,0.232,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34993","34994","Benzonitrile, 2-bromo-","2-bromobenzonitrile","2042-37-7",{"$error":"#N/A"},"BrC1=CC=CC=C1C#N;Brc1ccccc1C#N",false,"kemimarket;reach_annex_iii","AFMPMSCZPVNPEM-UHFFFAOYSA-N","InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H","N#Cc1ccccc1Br","AFMPMSCZPVNPEM-UHFFFAOYSA-N","InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H","N#Cc1ccccc1Br","C7H4Br1N1",0,"180.952712038","181.95998849","203.941933118","198.986537596","179.945435586",239.966564954,2.543,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27898","27899;27900","Fluoren-9-ol","9-Hydroxyfluorene","1689-64-1",{"$error":"#N/A"},"OC1C2=C(C=CC=C2)C2=C1C=CC=C2;OC1C2=CC=CC=C2C2=CC=CC=C12;OC1c2ccccc2c3ccccc13",false,"kemimarket;t3db;reach_annex_iii","AFMVESZOYKHDBJ-UHFFFAOYSA-N","InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H","OC1c2ccccc2c2c1cccc2","AFMVESZOYKHDBJ-UHFFFAOYSA-N","InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H","OC1c2ccccc2c2c1cccc2","C13H10O1",0,"182.07316494","183.080441392","205.06238602","200.106990498","181.065888488",241.087017856,2.704,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99438",{"$error":"#N/A"},"11ß,17,21-trihydroxypregn-4-ene-3,20-dione 21-methanesulphonate",{"$error":"#N/A"},"6677-96-9",{"$error":"#N/A"},"C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO[S](C)(=O)=O)[C@@]4(C)C[C@H](O)[C@H]23",false,"reach_annex_iii","AFMXNPUMXZCVGU-UHFFFAOYSA-N","InChI=1S/C22H32O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h10,15-17,19,24,26H,4-9,11-12H2,1-3H3","O=C1CCC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C","AFMXNPUMXZCVGU-CWNVBEKCSA-N","InChI=1S/C22H32O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h10,15-17,19,24,26H,4-9,11-12H2,1-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1","O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)C)C)C","C22H32O7S1",0,"440.186874094","441.194150546","463.176095174","458.220699652","439.179597642",499.20072701,0.183,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144207",{"$error":"#N/A"},"1,2,5,6,9-Pentabromo-10-oxocyclododecane",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"BrC1CCC(Br)C(Br)CCC(=O)C(Br)CCC1Br",false,"norman","AFMYYVDAUWFAAQ-UHFFFAOYSA-N","InChI=1S/C12H17Br5O/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-11H,1-6H2","BrC1CCC(Br)C(=O)CCC(C(CCC1Br)Br)Br","AFMYYVDAUWFAAQ-UHFFFAOYSA-N","InChI=1S/C12H17Br5O/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-11H,1-6H2","BrC1CCC(Br)C(=O)CCC(C(CCC1Br)Br)Br","C12H17Br5O1",0,"571.719629664","572.726906116","594.708850744","589.753455222","570.712353212",630.73348258,5.948,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57968",{"$error":"#N/A"},"3,7-dimethyl-2,6-octadienylamine",{"$error":"#N/A"},"35278-77-4",{"$error":"#N/A"},"CC(C)=CCC\\C(C)=C\\CN",false,"reach_annex_iii","AFMZGMJNKXOLEM-UHFFFAOYSA-N","InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8,11H2,1-3H3","NCC=C(CCC=C(C)C)C","AFMZGMJNKXOLEM-JXMROGBWSA-N","InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8,11H2,1-3H3/b10-7+","NC/C=C(/CCC=C(C)C)\\C","C10H19N1",0,"153.151749618","154.15902607","176.140970698","171.185575176","152.144473166",212.165602534,2.457,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92277",{"$error":"#N/A"},"(2E)-3,7-dimethylocta-2,6-dien-1-amine",{"$error":"#N/A"},"6246-48-6",{"$error":"#N/A"},"CC(C)=CCCC(C)=CCN",false,"norman","AFMZGMJNKXOLEM-UHFFFAOYSA-N","InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8,11H2,1-3H3","NCC=C(CCC=C(C)C)C","AFMZGMJNKXOLEM-UHFFFAOYSA-N","InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8,11H2,1-3H3","NCC=C(CCC=C(C)C)C","C10H19N1",0,"153.151749618","154.15902607","176.140970698","171.185575176","152.144473166",212.165602534,2.457,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47711",{"$error":"#N/A"},"2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)amino)ethanol","2-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]ethanol","27607-42-7",{"$error":"#N/A"},"OCCNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"sfishfluoro;reach_annex_iii","AFNLZEWJLHEBLO-UHFFFAOYSA-N","InChI=1S/C12H10F17NO/c13-5(14,1-2-30-3-4-31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30-31H,1-4H2","OCCNCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","AFNLZEWJLHEBLO-UHFFFAOYSA-N","InChI=1S/C12H10F17NO/c13-5(14,1-2-30-3-4-31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30-31H,1-4H2","OCCNCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C12H10F17N1O1",0,"507.04909335","508.056369802","530.03831443","525.082918908","506.041816898",566.062946266,7.065,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55881","55882","2,5,6-trimethylbenzimidazole","2,5,6-Trimethylbenzimidazole","3363-56-2",{"$error":"#N/A"},"Cc1[nH]c2cc(C)c(C)cc2n1;CC1=NC2=C(N1)C=C(C)C(C)=C2",false,"reach_annex_iii;kemimarket","AFNRMRFWCAJQGP-UHFFFAOYSA-N","InChI=1S/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)","Cc1[nH]c2c(n1)cc(c(c2)C)C","AFNRMRFWCAJQGP-UHFFFAOYSA-N","InChI=1S/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)","Cc1[nH]c2c(n1)cc(c(c2)C)C","C10H12N2",0,"160.100048404","161.107324856","183.089269484","178.133873962","159.092771952",219.11390132,2.427,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89911",{"$error":"#N/A"},"sulconazole",{"$error":"#N/A"},"61318-90-9",{"$error":"#N/A"},"Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1",false,"cp_cat","AFNXATANNDIXLG-UHFFFAOYSA-N","InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2","Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1","AFNXATANNDIXLG-UHFFFAOYSA-N","InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2","Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1","C18H15Cl3N2S1",0,"396.00215236","397.009428812","418.99137344","414.035977918","394.994875908",455.016005276,5.993,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["53211","53212","1-butyl-3-(phenylsulphonyl)urea","Phenbutamide","3149-00-6",{"$error":"#N/A"},"CCCCNC(=O)N[S](=O)(=O)c1ccccc1;CCCCNC(=O)NS(=O)(=O)C1=CC=CC=C1",false,"reach_annex_iii;kemimarket","AFOGBLYPWJJVAL-UHFFFAOYSA-N","InChI=1S/C11H16N2O3S/c1-2-3-9-12-11(14)13-17(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)","CCCCNC(=O)NS(=O)(=O)c1ccccc1","AFOGBLYPWJJVAL-UHFFFAOYSA-N","InChI=1S/C11H16N2O3S/c1-2-3-9-12-11(14)13-17(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)","CCCCNC(=O)NS(=O)(=O)c1ccccc1","C11H16N2O3S1",0,"256.088163122","257.095439574","279.077384202","274.12198868","255.08088667",315.102016038,1.747,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136200",{"$error":"#N/A"},"N-[2-[(2-aminoethyl)dodecylamino]ethyl]glycine","N-(2-((2-Aminoethyl)dodecylamino)ethyl)glycine","93839-33-9",{"$error":"#N/A"},"CCCCCCCCCCCC(CCN)NCCNCC(O)=O",false,"reach_annex_iii","AFOIPSSUTUSZGU-UHFFFAOYSA-N","InChI=1S/C18H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-17(12-13-19)21-15-14-20-16-18(22)23/h17,20-21H,2-16,19H2,1H3,(H,22,23)","NCCC(NCCNCC(=O)O)CCCCCCCCCCC","AFOIPSSUTUSZGU-UHFFFAOYSA-N","InChI=1S/C18H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-17(12-13-19)21-15-14-20-16-18(22)23/h17,20-21H,2-16,19H2,1H3,(H,22,23)","NCCC(NCCNCC(=O)O)CCCCCCCCCCC","C18H39N3O2",0,"329.304227518","330.31150397","352.293448598","347.338053076","328.296951066",388.318080434,2.175,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117097","117098","divinyl sulphone","Divinyl sulphone;Divinyl sulfone","77-77-0",{"$error":"#N/A"},"C=C[S](=O)(=O)C=C;C=CS(=O)(=O)C=C",false,"reach_annex_iii;cp_cat;kemimarket","AFOSIXZFDONLBT-UHFFFAOYSA-N","InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2","C=CS(=O)(=O)C=C","AFOSIXZFDONLBT-UHFFFAOYSA-N","InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2","C=CS(=O)(=O)C=C","C4H6O2S1",0,"118.008850162","119.016126614","140.998071242","136.04267572","117.00157371",177.022703078,0.806,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"industrial_manufacturing_ACToRUseDB = 1","ACToR UseDB = 1"]
["126462","126463","2-Methyl-1-naphthaleneacetamide","2-methylnaphthalene-1-acetamide","85-07-4",{"$error":"#N/A"},"CC1=C(CC(N)=O)C2=C(C=CC=C2)C=C1;Cc1ccc2ccccc2c1CC(N)=O",false,"kemimarket;reach_annex_iii;cp_cat","AFOVBPMGZPJPKX-UHFFFAOYSA-N","InChI=1S/C13H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H2,14,15)","NC(=O)Cc1c(C)ccc2c1cccc2","AFOVBPMGZPJPKX-UHFFFAOYSA-N","InChI=1S/C13H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H2,14,15)","NC(=O)Cc1c(C)ccc2c1cccc2","C13H13N1O1",0,"199.099714046","200.106990498","222.088935126","217.133539604","198.092437594",258.113566962,2.424,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 3; consumer_use = 2; fungicide = 1","ACToR Assays and Lists = 2; Retail Product Categories/Walmart = 2"]
["123111",{"$error":"#N/A"},"1,2,7-Trichlorodibenzofuran",{"$error":"#N/A"},"83704-37-4",{"$error":"#N/A"},"ClC1=CC=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C1",false,"t3db","AFOVQGPNOZDUEP-UHFFFAOYSA-N","InChI=1S/C12H5Cl3O/c13-6-1-2-7-10(5-6)16-9-4-3-8(14)12(15)11(7)9/h1-5H","Clc1ccc2c(c1)oc1c2c(Cl)c(cc1)Cl","AFOVQGPNOZDUEP-UHFFFAOYSA-N","InChI=1S/C12H5Cl3O/c13-6-1-2-7-10(5-6)16-9-4-3-8(14)12(15)11(7)9/h1-5H","Clc1ccc2c(c1)oc1c2c(Cl)c(cc1)Cl","C12H5Cl3O1",0,"269.94059791","270.947874362","292.92981899","287.974423468","268.933321458",328.954450826,5.287,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10640","10641;10642;32981;122229","3-Nitrobenzoic acid","3-nitrobenzoic acid;m-nitrobenzoic acid;Ammonium 3-nitrobenzoate;Sodium 3-nitrobenzoate","121-92-6","19328-56-4;827-95-2","OC(=O)C1=CC=CC(=C1)[N+]([O-])=O;OC(=O)c1cccc(c1)[N+]([O-])=O;OC(=O)c1cccc(c1)[N+](O)=O;N.OC(=O)c1cccc(c1)[N+]([O-])=O;[Na+].[O-]C(=O)c1cccc(c1)[N+]([O-])=O",false,"kemimarket;stoffident;tox21sl;toxcast;reach_annex_iii;cp_cat;norman","AFPHTEQTJZKQAQ-UHFFFAOYSA-N","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","OC(=O)c1cccc(c1)[N+](=O)[O-]","AFPHTEQTJZKQAQ-UHFFFAOYSA-N","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","OC(=O)c1cccc(c1)[N+](=O)[O-]","C7H5N1O4",0,"167.02185765","168.029134102","190.01107873","185.055683208","166.014581198",226.035710566,1.529,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; metals = 2; industrial_manufacturing_ACToRUseDB = 1","SPIN NACE = 2; ACToR UseDB = 1"]
["41999",{"$error":"#N/A"},"Dodecyl chloroformate",{"$error":"#N/A"},"24460-74-0",{"$error":"#N/A"},"CCCCCCCCCCCCOC(Cl)=O",false,"kemimarket;reach_annex_iii","AFPOMDNRTZLRMD-UHFFFAOYSA-N","InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3","CCCCCCCCCCCCOC(=O)Cl","AFPOMDNRTZLRMD-UHFFFAOYSA-N","InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3","CCCCCCCCCCCCOC(=O)Cl","C13H25Cl1O2",0,"248.15430775","249.161584202","271.14352883","266.188133308","247.147031298",307.168160666,6.539,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121748",{"$error":"#N/A"},"Acenaphthenequinone",{"$error":"#N/A"},"82-86-0",{"$error":"#N/A"},"O=C1C(=O)c2cccc3cccc1c23",false,"reach_annex_iii","AFPRJLBZLPBTPZ-UHFFFAOYSA-N","InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H","O=C1C(=O)c2c3c1cccc3ccc2","AFPRJLBZLPBTPZ-UHFFFAOYSA-N","InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H","O=C1C(=O)c2c3c1cccc3ccc2","C12H6O2",0,"182.036779432","183.044055884","205.026000512","200.07060499","181.02950298",241.050632348,2.434,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77046","77047","5-Chlorosalicyl alcohol","5-chlorosalicyl alcohol","5330-38-1",{"$error":"#N/A"},"OCC1=C(O)C=CC(Cl)=C1;OCc1cc(Cl)ccc1O",false,"kemimarket;reach_annex_iii","AFPSETMCMFRVPG-UHFFFAOYSA-N","InChI=1S/C7H7ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2","OCc1cc(Cl)ccc1O","AFPSETMCMFRVPG-UHFFFAOYSA-N","InChI=1S/C7H7ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2","OCc1cc(Cl)ccc1O","C7H7Cl1O2",0,"158.013457174","159.020733626","181.002678254","176.047282732","157.006180722",217.02731009,1.856,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101041",{"$error":"#N/A"},"Methyl 4-[(4-chlorophenyl)methylamino]benzoate",{"$error":"#N/A"},"67846-65-5",{"$error":"#N/A"},"COC(=O)c1ccc(cc1)N(C)c2ccc(Cl)cc2",false,"reach_annex_iii","AFQIBKPAYGTAHX-UHFFFAOYSA-N","InChI=1S/C15H14ClNO2/c1-17(14-9-5-12(16)6-10-14)13-7-3-11(4-8-13)15(18)19-2/h3-10H,1-2H3","COC(=O)c1ccc(cc1)N(c1ccc(cc1)Cl)C","AFQIBKPAYGTAHX-UHFFFAOYSA-N","InChI=1S/C15H14ClNO2/c1-17(14-9-5-12(16)6-10-14)13-7-3-11(4-8-13)15(18)19-2/h3-10H,1-2H3","COC(=O)c1ccc(cc1)N(c1ccc(cc1)Cl)C","C15H14Cl1N1O2",0,"275.071306408","276.07858286","298.060527488","293.105131966","274.064029956",334.085159324,4.355,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71479",{"$error":"#N/A"},"3-phenylpyrrolidin-3-ol",{"$error":"#N/A"},"49798-31-4",{"$error":"#N/A"},"OC1(CCNC1)c2ccccc2",false,"reach_annex_iii","AFQYBBFSDHKQJV-UHFFFAOYSA-N","InChI=1S/C10H13NO/c12-10(6-7-11-8-10)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2","OC1(CNCC1)c1ccccc1","AFQYBBFSDHKQJV-UHFFFAOYSA-N","InChI=1S/C10H13NO/c12-10(6-7-11-8-10)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2","OC1(CNCC1)c1ccccc1","C10H13N1O1",0,"163.099714046","164.106990498","186.088935126","181.133539604","162.092437594",222.113566962,1.192,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91944","91945","9-Oxofluorene-4-carboxylic acid","9-oxofluorene-4-carboxylic acid","6223-83-2",{"$error":"#N/A"},"OC(=O)C1=CC=CC2=C1C1=CC=CC=C1C2=O;OC(=O)c1cccc2C(=O)c3ccccc3c12",false,"kemimarket;reach_annex_iii","AFQYQSWTVCNJQT-UHFFFAOYSA-N","InChI=1S/C14H8O3/c15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h1-7H,(H,16,17)","OC(=O)c1cccc2c1c1ccccc1C2=O","AFQYQSWTVCNJQT-UHFFFAOYSA-N","InChI=1S/C14H8O3/c15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h1-7H,(H,16,17)","OC(=O)c1cccc2c1c1ccccc1C2=O","C14H8O3",0,"224.047344116","225.054620568","247.036565196","242.081169674","223.040067664",283.061197032,3.109,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39491","39492","4-Chloro-5-chlorosulphonyl-3-nitrobenzoic acid","4-chloro-5-chlorosulphonyl-3-nitrobenzoic acid","22892-95-1",{"$error":"#N/A"},"OC(=O)C1=CC(=C(Cl)C(=C1)S(Cl)(=O)=O)[N+]([O-])=O;OC(=O)c1cc(c(Cl)c(c1)[S](Cl)(=O)=O)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AFRAGFLBINOHDV-UHFFFAOYSA-N","InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)","OC(=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)Cl)Cl","AFRAGFLBINOHDV-UHFFFAOYSA-N","InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)","OC(=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)Cl)Cl","C7H3Cl2N1O6S1",0,"298.905812976","299.913089428","321.895034056","316.939638534","297.898536524",357.919665892,1.656,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["145280",{"$error":"#N/A"},"Ranitidine met 6 -316",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"S(Cc1oc(CNC)cc1)(CCNC(NC)=CN(=O)=O)=O",false,"norman","AFRJQCUNHMNQKL-UHFFFAOYSA-N","InChI=1S/C12H20N4O4S/c1-13-7-10-3-4-11(20-10)9-21(19)6-5-15-12(14-2)8-16(17)18/h3-4,13H,5-9H2,1-2H3,(H,14,15)","CNCc1ccc(o1)CS(=O)CCN=C(C[N+](=O)[O-])NC","AFRJQCUNHMNQKL-UHFFFAOYSA-N","InChI=1S/C12H20N4O4S/c1-13-7-10-3-4-11(20-10)9-21(19)6-5-15-12(14-2)8-16(17)18/h3-4,13H,5-9H2,1-2H3,(H,14,15)","CNCc1ccc(o1)CS(=O)CC/N=C(\\C[N+](=O)[O-])/NC","C12H20N4O4S1",0,"316.12052589","317.127802342","339.10974697","334.154351448","315.113249438",375.134378806,-1.851,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124788",{"$error":"#N/A"},"1-methyl-3-[(1-phenylethyl)phenyl]indan",{"$error":"#N/A"},"84255-58-3",{"$error":"#N/A"},"CC1CC(c2ccccc12)c3ccccc3C(C)c4ccccc4",false,"reach_annex_iii","AFRNTNXQRVUPKW-UHFFFAOYSA-N","InChI=1S/C24H24/c1-17-16-24(22-14-8-6-12-20(17)22)23-15-9-7-13-21(23)18(2)19-10-4-3-5-11-19/h3-15,17-18,24H,16H2,1-2H3","CC(c1ccccc1C1CC(c2c1cccc2)C)c1ccccc1","AFRNTNXQRVUPKW-UHFFFAOYSA-N","InChI=1S/C24H24/c1-17-16-24(22-14-8-6-12-20(17)22)23-15-9-7-13-21(23)18(2)19-10-4-3-5-11-19/h3-15,17-18,24H,16H2,1-2H3","CC(c1ccccc1C1CC(c2c1cccc2)C)c1ccccc1","C24H24",0,"312.187800768","313.19507722","335.177021848","330.221626326","311.180524316",371.201653684,7.3,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21301",{"$error":"#N/A"},"Ethyl 5-bromovalerate",{"$error":"#N/A"},"14660-52-7",{"$error":"#N/A"},"CCOC(=O)CCCCBr",false,"kemimarket;reach_annex_iii","AFRWBGJRWRHQOV-UHFFFAOYSA-N","InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3","BrCCCCC(=O)OCC","AFRWBGJRWRHQOV-UHFFFAOYSA-N","InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3","BrCCCCC(=O)OCC","C7H13Br1O2",0,"208.009892556","209.017169008","230.999113636","226.043718114","207.002616104",267.023745472,2.313,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69993","69994","Ellagic acid","ELLAGIC ACID;ellagic acid","476-66-4",{"$error":"#N/A"},"OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O;Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34",false,"kemimarket;mzclouddb;tox21sl;cosing;reach_annex_iii;cp_cat","AFSDNFLWKVMVRB-UHFFFAOYSA-N","InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H","Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O","AFSDNFLWKVMVRB-UHFFFAOYSA-N","InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H","Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O","C14H6O8",0,"302.006267152","303.013543604","324.995488232","320.04009271","300.9989907",361.020120068,2.836,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"skin conditioner = 4","skinconditioning = 4","human_metabolite = 2; drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["44370",{"$error":"#N/A"},"Dioleoylglycerol","GLYCERYL DIOLEATE;dioleic acid, diester with glycerol;9-Octadecenoic acid (9Z)-, diester with 1,2,3-prop;Dioleic acid, diester with glycerol","25637-84-7",{"$error":"#N/A"},"CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC",false,"eucosmetics;kemimarket","AFSHUZFNMVJNKX-UHFFFAOYSA-N","InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3","CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)CO","AFSHUZFNMVJNKX-CLFAGFIQSA-N","InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-","CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO","C39H72O5",0,"620.537975404","621.545251856","643.527196484","638.571800962","619.530698952",679.55182832,16.144,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6488",{"$error":"#N/A"},"Vinyl stearate","vinyl stearate","111-63-7",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCC(=O)OC=C",false,"reach_annex_iii;cp_cat","AFSIMBWBBOJPJG-UHFFFAOYSA-N","InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3","CCCCCCCCCCCCCCCCCC(=O)OC=C","AFSIMBWBBOJPJG-UHFFFAOYSA-N","InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3","CCCCCCCCCCCCCCCCCC(=O)OC=C","C20H38O2",0,"310.287180456","311.294456908","333.276401536","328.321006014","309.279904004",369.301033372,9.482,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"food_contact = 1","ACToR Assays and Lists = 1"]
["143185",{"$error":"#N/A"},"carmoxirole",{"$error":"#N/A"},"98323-83-2",{"$error":"#N/A"},"OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1",false,"cp_cat","AFSOIHMEOKEZJF-UHFFFAOYSA-N","InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)","OC(=O)c1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2","AFSOIHMEOKEZJF-UHFFFAOYSA-N","InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)","OC(=O)c1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2","C24H26N2O2",0,"374.199428092","375.206704544","397.188649172","392.23325365","373.19215164",433.213281008,4.483,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["138865",{"$error":"#N/A"},"(R*,R*)-(1)-4,4'-Oxydibutan-2-ol","(R*,R*)-(±)-4,4'-oxydibutan-2-ol","94109-67-8",{"$error":"#N/A"},"C[C@@H](O)CCOCC[C@@H](C)O",false,"kemimarket","AFSYRVDDZGJTIL-UHFFFAOYSA-N","InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3","CC(CCOCCC(O)C)O","AFSYRVDDZGJTIL-HTQZYQBOSA-N","InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1","C[C@H](CCOCC[C@H](O)C)O","C8H18O3",0,"162.125594436","163.132870888","185.114815516","180.159419994","161.118317984",221.139447352,0.238,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138853",{"$error":"#N/A"},"(R*,S*)-(1)-4,4'-Oxydibutan-2-ol","(R*,S*)-(±)-4,4'-oxydibutan-2-ol","94109-56-5",{"$error":"#N/A"},"C[C@@H](O)CCOCC[C@H](C)O",false,"kemimarket","AFSYRVDDZGJTIL-UHFFFAOYSA-N","InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3","CC(CCOCCC(O)C)O","AFSYRVDDZGJTIL-OCAPTIKFSA-N","InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3/t7-,8+","C[C@H](CCOCC[C@@H](O)C)O","C8H18O3",0,"162.125594436","163.132870888","185.114815516","180.159419994","161.118317984",221.139447352,0.238,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121834",{"$error":"#N/A"},"4,4'-oxybisbutan-2-ol",{"$error":"#N/A"},"821-33-0",{"$error":"#N/A"},"CC(O)CCOCCC(C)O",false,"reach_annex_iii","AFSYRVDDZGJTIL-UHFFFAOYSA-N","InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3","CC(CCOCCC(O)C)O","AFSYRVDDZGJTIL-UHFFFAOYSA-N","InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3","CC(CCOCCC(O)C)O","C8H18O3",0,"162.125594436","163.132870888","185.114815516","180.159419994","161.118317984",221.139447352,0.238,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27597",{"$error":"#N/A"},"2,2,4-trimethylhexane",{"$error":"#N/A"},"16747-26-5",{"$error":"#N/A"},"CCC(C)CC(C)(C)C",false,"reach_annex_iii","AFTPEBDOGXRMNQ-UHFFFAOYSA-N","InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3","CCC(CC(C)(C)C)C","AFTPEBDOGXRMNQ-UHFFFAOYSA-N","InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3","CCC(CC(C)(C)C)C","C9H20",0,"128.15650064","129.163777092","151.14572172","146.190326198","127.149224188",187.170353556,5.376,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121297",{"$error":"#N/A"},"1,1-dichloro-1,2,2-trifluoroethane","1,1-DICHLORO-1,2,2-TRIFLUOROETHANE","812-04-4",{"$error":"#N/A"},"FC(F)C(F)(Cl)Cl",false,"trirelease;cp_cat","AFTSHZRGGNMLHC-UHFFFAOYSA-N","InChI=1S/C2HCl2F3/c3-2(4,7)1(5)6/h1H","FC(C(Cl)(Cl)F)F","AFTSHZRGGNMLHC-UHFFFAOYSA-N","InChI=1S/C2HCl2F3/c3-2(4,7)1(5)6/h1H","FC(C(Cl)(Cl)F)F","C2H1Cl2F3",0,"151.940740052","152.948016504","174.929961132","169.97456561","150.9334636",210.954592968,2.818,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"automotive = 4; industrial_manufacturing_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["31768",{"$error":"#N/A"},"3,3'-thiodipropionyl dichloride","3,3'-Thiodipropionyl dichloride","18733-39-6",{"$error":"#N/A"},"ClC(=O)CCSCCC(Cl)=O",false,"kemimarket;reach_annex_iii","AFTXVIIXNFSATO-UHFFFAOYSA-N","InChI=1S/C6H8Cl2O2S/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2","ClC(=O)CCSCCC(=O)Cl","AFTXVIIXNFSATO-UHFFFAOYSA-N","InChI=1S/C6H8Cl2O2S/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2","ClC(=O)CCSCCC(=O)Cl","C6H8Cl2O2S1",0,"213.962205646","214.969482098","236.951426726","231.996031204","212.954929194",272.976058562,1.583,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127138","127139","4,6-Diaminotoluene-2-sulphonic acid","4,6-diaminotoluene-2-sulphonic acid","85153-45-3",{"$error":"#N/A"},"CC1=C(N)C=C(N)C=C1S(O)(=O)=O;Cc1c(N)cc(N)cc1[S](O)(=O)=O",false,"kemimarket;reach_annex_iii","AFUHLZJMSIKUOK-UHFFFAOYSA-N","InChI=1S/C7H10N2O3S/c1-4-6(9)2-5(8)3-7(4)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)","Nc1cc(N)c(c(c1)S(=O)(=O)O)C","AFUHLZJMSIKUOK-UHFFFAOYSA-N","InChI=1S/C7H10N2O3S/c1-4-6(9)2-5(8)3-7(4)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)","Nc1cc(N)c(c(c1)S(=O)(=O)O)C","C7H10N2O3S1",0,"202.04121293","203.048489382","225.03043401","220.075038488","201.033936478",261.055065846,-0.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90286","90287","2,5-dihydroxy-p-benzoquinone","2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-","615-94-1",{"$error":"#N/A"},"OC1=CC(=O)C(=CC1=O)O;OC1=CC(=O)C(O)=CC1=O",false,"reach_annex_iii;kemimarket","AFUIDKJBMQWQIO-UHFFFAOYSA-N","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H2","O=C1CC(=O)C(=O)CC1=O","AFUIDKJBMQWQIO-UHFFFAOYSA-N","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H2","O=C1CC(=O)C(=O)CC1=O","C6H4O4",0,"140.010958608","141.01823506","163.000179688","158.044784166","139.003682156",199.024811524,-1.766,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["134952","134953","2,5-Dimethoxybenzaldehyde","2,5-dimethoxybenzaldehyde","93-02-7",{"$error":"#N/A"},"COC1=CC=C(OC)C(C=O)=C1;COc1ccc(OC)c(C=O)c1",false,"kemimarket;reach_annex_iii","AFUKNJHPZAVHGQ-UHFFFAOYSA-N","InChI=1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3","COc1ccc(c(c1)C=O)OC","AFUKNJHPZAVHGQ-UHFFFAOYSA-N","InChI=1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3","COc1ccc(c(c1)C=O)OC","C9H10O3",0,"166.06299418","167.070270632","189.05221526","184.096819738","165.055717728",225.076847096,1.548,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21678",{"$error":"#N/A"},"TERERSTIGMINE",{"$error":"#N/A"},"147650-57-5",{"$error":"#N/A"},"CCCCCCCNC(=O)Oc1ccc2N(C)[C@H]3ON(C)CC[C@@]3(C)c2c1",false,"cp_cat","AFVACNVFXZVAEU-UHFFFAOYSA-N","InChI=1S/C21H33N3O3/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)27-19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)","CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(OC1N2C)C","AFVACNVFXZVAEU-FPOVZHCZSA-N","InChI=1S/C21H33N3O3/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)27-19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21-/m0/s1","CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(O[C@@H]1N2C)C","C21H33N3O3",0,"375.252191946","376.259468398","398.241413026","393.286017504","374.244915494",434.266044862,4.632,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["38408",{"$error":"#N/A"},"1,3,5-Hexatriene",{"$error":"#N/A"},"2235-12-3",{"$error":"#N/A"},"C=CC=CC=C",false,"kemimarket","AFVDZBIIBXWASR-UHFFFAOYSA-N","InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2","C=CC=CC=C","AFVDZBIIBXWASR-UHFFFAOYSA-N","InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2","C=CC=CC=C","C6H8",0,"80.062600256","81.069876708","103.051821336","98.096425814","79.055323804",139.076453172,2.65,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8304","13025;14253;14454;14689;14690;16648;17813;17814;18345;19586;19801;19802;20461;21423;21498;21562;22070;22468;22469;24968;25620;25621;26130;29980;31355;32301;33307;34653;36031;37214;37590;37592;38238;38239;38456;39609;40056;40351;40903;40905;40906;42455;43775;47497;50437;50438;51735;52716;52954;53388;57309;59092;63498;63821;66861;73289;73876;74520;75274;76128;76129;77327;77328;79003;83077;83078;86032;87312;87313;88971;89632;89651;91276;94624;95874;97089;98707;98708;98758;99350;99865;99866;99867;105198;109163;109164;112436;113440;114705;115193;115194;118231;118232;120854;120892;130650;130827;130828;135773;136419;142237","dolasetron mesylate","1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2a, 6a, 8a, 9ab)-, monomethanesulfonate monohydrate;Saquinavir;saquinavir;10-[2-(dimethylamino)propyl]-N,N-dimethyl-10H-phenothiazine-2-sulphonamide monomethanesulphonate;WIN 55212-2;Methanesulfonic acid--{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone (1/1);Endo-3-(diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulphonate;endo-3-(diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulphonate;Benztropine methylsulfonate;2-(diethylamino)-4-methylpentyl 4-aminobenzoate, monomethanesulphonate;deferoxamine mesilate;Deferoxamine mesilate;Deferoxamine mesylate;CI 1004;amidephrine mesylate;9,10?-dihydro-12-hydroxy-2,5?-diisopropylergotaman-3,6,18-trione monomethanesulphonate;9,10?-dihydro-12-hydroxy-5?-isobutyl-2-isopropylergotaman-3,6,18-trione monomethanesulphonate;Eprosartan Mesylate;Alatrofloxacin mesylate;TROVAFLOXACIN MESYLATE;DELAVIRDINE MESYLATE;Delavirdine Mesylate;Saquinavir mesylate;alatrofloxacin;NELFINAVIR MESYLATE;Nelfinavir mesylate;Rasagiline Mesylate;(4R,5S,6S,7R)-1,3-Bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxyhexahydro-2H-1,3-diazepin-2-one dimethanesulfonate;2H-Indol-2-one, 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-, monomethanesulfonate;1-[(1S,2S)-2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-4-phenylpiperidin-4-olmethanesulfonate trihydrate;GARENOXACIN;(2S)-2-(4-(3-Fluorbenzyloxy)-benzylamino)-propanamid, Methan sulfonat;GEMIFLOXACIN MESYLATE;paroxetine mesylate;Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-, methanesulfonate (1:1);4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide monomethanesulfonate;imatinib;Imatinib mesylate;2-bromo-12-hydroxy-5?-isobutyl-2-isopropylergotaman-3,6,18-trione monomethanesulphonate;Bromocriptine mesylate;[Name confidential or not available];(isopropyl)[(1,2,3,4-tetrahydro-6-methyl-7-nitro-2-quinolyl)methyl]ammonium methanesulphonate;N-[2-(diethylamino)ethyl]-4-methoxy-9-oxoxanthene-1-amine monomethanesulphonate;Thioproperazine dimesilate;thioproperazine dimesilate;silver methanesulphonate;Potassium methanesulphonate;Methanesulfonic acid, potassium salt;5?-benzyl-9,10?-dihydro-12-hydroxy-2-isopropylergotaman-3,6,18-trione monomethanesulphonate;10,11-dihydro-N,N,ß-trimethyl-5H-dibenz[b,f]azepine-5-propylamine monomethanesulphonate;Almitrine;almitrine;N,N'-diallyl-6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine dimethanesulphonate;Almitrine dimethanesulfonate;(tert-butyl)[ß-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate;(tert-butyl)[?-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate;2-chloro-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine monomethanesulphonate;Antazoline mesylate;Mepacrine mesilate;4-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazinium methanesulphonate;Piribedil;piribedil;Gabexate;BQ 22-708;1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazinium methanesulphonate;neomigran, dehydroergotamine, dhe ratiopharm, d-tamin retard l.u.t., dehydroergotamine, orstanorm, Agit, dihydroergotamine (substance), dihydroergotaminum, orstanorm;Dihydroergotamine;dihydroergotamine;2-chloro-6-methylergoline-8ß-acetonitrile monomethanesulphonate;2-chloro-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine dimethanesulphonate;2-[4-(1,3-benzodioxol-5-ylmethyl)piperazinyl]pyrimidinium methanesulphonate;CAMPHOR BENZALKO- NIUM  METHOSULFATE;CAMPHOR BENZALKONIUM METHOSULFATE;methyl N,N,N-trimethyl-4-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]anilinium sulphate;Methyl N,N,N-trimethyl-4-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]anilinium sulphate;Tin methane sulfonic acid;Methanesulfonic acid, tin(2+) salt (2:1);Methanesulfonic acid, tin(2+) salt;Copper methanesulfonate;Gabexate mesilate;Methyl(propyl-9,10-ethano-9(10H)-anthryl)ammonium methanesulphonate;FOY 305;Camostat mesylate;Lisdexamfetamine Dimesylate;4-(p-chlorobenzyl)-6,7-dimethoxyisoquinolinium methanesulphonate;Loprazolam;triazulenone;loprazolam;trioxifene;2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium] dimethanesulphonate;phentolamine mesilate;Phentolamine mesilate;Pergolide;PERGOLIDE MESYLATE;4-ethoxy-2-(4-methoxyphenyl)-1-benzopyrylium methylsulphonate;a-methyl-1H-indole-3-ethylamine monomethanesulphonate;Fenoldopam;FENOLDOPAM MESYLATE;6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(p-hydroxyphenyl)-1H-3-benzazepinium methanesulphonate;1-(3-hydroxy-1,1-diphenylpropyl)piperidinium methanesulphonate;3-carboxy-1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxoquinoline monomethanesulphonate;Pefloxacin mesylate;isoetarine mesilate;Isoetarine mesilate;3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-[(methylamino)methyl]oxazolidin-2-one;Fonazine;dimetiotazine, dimetiotazine, dimetiotazine, dimetiotazine, banistyl, banistyl, banistyl, dimetotiazinum, dimetotiazinum;Dimetotiazine;dimetotiazine;methanesulphonic acid;Methanesulphonic acid;Methanesulfonic acid;Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2,3-dihydro-1,4-benzodioxin-2-yl)-, methanesulfonate (1:1);(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanone methanesulfonate;4-Amino-2-[4-(1,4-benzodioxan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazoline methanesulfonate;Doxazosin mesylate;Hydergine;Ergoloid mesylate;Bis[2-[2-(p-chlorophenoxy)-1-oxoethoxy]ethyl]methylammonium methanesulphonate;SEVITROPIUM MESILATE;3-ethoxycarbonylanilinium methanesulphonate;Ethyl 3-aminobenzoate methanesulfonic acid salt;2,4-dihydroxybenzylammonium methanesulphonate;1,2-dimethyl-5-nitro-1H-imidazolium methanesulphonate;3-[[4-[(4-chlorophenyl)sulphonyl]-4,5-dihydro-1-phenyl-1H-pyrazol-3-yl]oxy]propyl(dimethyl)ammonium methanesulphonate","115956-13-3","127779-20-8;13115-40-7;131543-23-2;132-17-2;135-44-4;138-14-7;139340-56-0;1421-68-7;14271-04-6;14271-05-7;144143-96-4;146961-77-5;147059-75-4;147221-93-0;148692-47-1;149845-06-7;157605-25-9;159989-65-8;161735-79-1;177932-89-7;185021-64-1;189894-57-3;194804-75-6;202825-46-5;210353-53-0;217797-14-3;220127-57-1;22260-51-1;223652-90-2;22982-78-1;23255-93-8;2347-80-0;2386-52-9;2386-56-3;24730-10-7;25332-13-2;27469-53-0;29608-49-9;30392-41-7;3111-70-4;3131-32-6;316-05-2;34775-83-2;3605-01-4;39492-01-8;39715-02-1;42505-79-3;511-12-6;51473-23-5;51888-09-6;52293-23-9;52793-97-2;53408-94-9;54253-62-2;56974-61-9;58902-67-3;59721-28-7;59721-29-8;608137-33-3;61189-88-6;61197-73-7;6190-39-2;63619-84-1;64228-80-4;65-28-1;66104-22-1;66104-23-2;66142-20-9;66654-22-6;67227-56-9;67227-57-0;6856-31-1;70458-95-6;7279-75-6;73423-36-6;7456-24-8;75-75-2;77883-43-3;8067-24-1;80723-12-2;88199-75-1;886-86-2;93777-56-1;93856-85-0;97158-45-7","C[S](O)(=O)=O.O=C1CN2C3CC(C[C@H]2CC1C3)OC(=O)c4c[nH]c5ccccc45;CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4.C[S](O)(=O)=O;CC(CN1c2ccccc2Sc3ccc(cc13)[S](=O)(=O)N(C)C)N(C)C.C[S](O)(=O)=O;CS(O)(=O)=O.CC1=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=C3N1[C@H](CN1CCOCC1)COC3=CC=C2;CN1[C@@H]2CC[C@@H]1CC(C2)OC(c3ccccc3)c4ccccc4.C[S](O)(=O)=O;CS(O)(=O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C1=CC=CC=C1)C1=CC=CC=C1;CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C.C[S](O)(=O)=O;CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.C[S](O)(=O)=O;CS(O)(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN;CC(C)(C)c1cc(/C=C/2SC(=NC2=O)N)cc(c1O)C(C)(C)C.C[S](O)(=O)=O;CNCC(O)c1cccc(N[S](C)(=O)=O)c1.C[S](O)(=O)=O;CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.C[S](O)(=O)=O;CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.C[S](O)(=O)=O;CCCCc1ncc(\\C=C(/Cc2sccc2)C(O)=O)n1Cc3ccc(cc3)C(O)=O.C[S](O)(=O)=O;CS(O)(=O)=O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2CN(C[C@@H]12)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O;C[S](O)(=O)=O.NC1[C@@H]2CN(C[C@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F;CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3.C[S](O)(=O)=O;CC(C)Nc1ccnc(c1)N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3.C[S](O)(=O)=O;CS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=C(C=CC=C2)C=C1;C[C@H](N)C(=O)N[C@@H](C)C(=O)NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F.C[S](O)(=O)=O;Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C.C[S](O)(=O)=O;CS(O)(=O)=O.CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C;C[S](O)(=O)=O.C#CCN[C@@H]1CCc2ccccc12;C[S](O)(=O)=O.Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1;C[S](O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45;O.O.O.C[C@@H]([C@@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3.C[S](O)(=O)=O;C[C@H]1NCc2cc(ccc12)c3ccc4C(=O)C(=CN(C5CC5)c4c3OC(F)F)C(O)=O.C[S](O)(=O)=O;C[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O.C[S](O)(=O)=O;CO\\N=C1/CN(CC1CN)c2nc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4.C[S](O)(=O)=O;C[S](O)(=O)=O.C1C[C@H]([C@@H](CN1)COc2ccc3OCOc3c2)c4ccccc4;CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3.C[S](O)(=O)=O;CS(O)(=O)=O.CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CC=CN=C3)=C(C)C=C2)CC1;CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.C[S](O)(=O)=O;CS(O)(=O)=O.CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C;O.C[C@H]1NCc2cc(ccc12)c3ccc4C(=O)C(=CN(C5CC5)c4c3OC(F)F)C(O)=O.C[S](O)(=O)=O;CC(C)NCC1CCc2cc(C)c(cc2N1)[N+]([O-])=O.C[S](O)(=O)=O;CC[NH+](CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12.C[S]([O-])(=O)=O;CN(C)[S](=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.C[S](O)(=O)=O.C[S](O)(=O)=O;[Ag].C[S](O)(=O)=O;[K+].C[S]([O-])(=O)=O;[K+].CS([O-])(=O)=O;CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O.C[S](O)(=O)=O;CC(CN(C)C)CN1c2ccccc2CCc3ccccc13.C[S](O)(=O)=O;C[S](O)(=O)=O.Fc1ccc(cc1)C(N2CCN(CC2)c3nc(NCC=C)nc(NCC=C)n3)c4ccc(F)cc4;CS(O)(=O)=O.CS(O)(=O)=O.FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1;Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C.C[S](O)(=O)=O;CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.C[S](O)(=O)=O;C[S](O)(=O)=O.C1CN=C(CN(Cc2ccccc2)c3ccccc3)N1;CCN(CC)CCCC(C)Nc1c2cc(Cl)ccc2nc3ccc(OC)cc13.C[S](O)(=O)=O.C[S](O)(=O)=O;CSc1ccc2Sc3ccccc3CC(N4CCN(CCCO)CC4)c2c1.C[S](O)(=O)=O;C[S](O)(=O)=O.C1Oc2ccc(CN3CCN(CC3)c4ncccn4)cc2O1;CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)[NH3+])cc1.C[S]([O-])(=O)=O;C[S](O)(=O)=O.NNc1cc2CN(CCc2nn1)C(=O)c3ccccc3;CN1CCN(CC1)C2Cc3ccccc3Sc4ccc(Cl)cc24.C[S](O)(=O)=O;CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.C[S](O)(=O)=O;CN1CC(CC#N)CC2C1Cc3c(Cl)[nH]c4cccc2c34.C[S](O)(=O)=O;CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.C[S](O)(=O)=O.C[S](O)(=O)=O;CC1(C)C\\2CCC1(C)C(=O)C2=C\\c3ccc(cc3)[N+](C)(C)C.C[S]([O-])(=O)=O;[Sn++].C[S]([O-])(=O)=O.C[S]([O-])(=O)=O;[Sn++].CS([O-])(=O)=O.CS([O-])(=O)=O;[Cu].C[S](O)(=O)=O;CS(O)(=O)=O.CCOC(=O)C1=CC=C(OC(=O)CCCCCNC(N)=N)C=C1;CNCCCC12CCC(c3ccccc13)c4ccccc24.C[S](O)(=O)=O;CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1.C[S]([O-])(=O)=O;CS(O)(=O)=O.CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1;C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN.C[S](O)(=O)=O.C[S](O)(=O)=O;COc1cc2cncc(Cc3ccc(Cl)cc3)c2cc1OC.C[S](O)(=O)=O;CN1CCN(CC1)\\C=C/2N=C3CN=C(c4ccccc4Cl)c5cc(ccc5N3C2=O)[N+]([O-])=O.C[S](O)(=O)=O;COc1ccc(cc1)C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c5ccccc5CC2.C[S](O)(=O)=O;COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC.C[S]([O-])(=O)=O.C[S]([O-])(=O)=O;Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3.C[S](O)(=O)=O;CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34.C[S](O)(=O)=O;CCOc1cc([o+]c2ccccc12)c3ccc(OC)cc3.C[S]([O-])(=O)=O;CC(N)Cc1c[nH]c2ccccc12.C[S](O)(=O)=O;C[S](O)(=O)=O.Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23;C[S](O)(=O)=O.OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3;CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.C[S](O)(=O)=O;CS(O)(=O)=O.CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(C)CC1)C(F)=C2;CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.C[S](O)(=O)=O;CNCC1CN(C(=O)O1)c2ccc(OCc3cccc(Cl)c3)cc2.C[S](O)(=O)=O;C[S](O)(=O)=O;CS(O)(=O)=O;COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4.C[S](O)(=O)=O;CS(O)(=O)=O.COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1COC2=C(O1)C=CC=C2;CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.C[S](O)(=O)=O;C[S]([O-])(=O)=O.[NH3+]C(CCOC(=O)COc1ccc(Cl)cc1)CCOC(=O)COc2ccc(Cl)cc2;C[N+]1(C)C2CC(CC1[C@H]3O[C@@H]23)OC4c5ccccc5CSc6ccccc46.C[S]([O-])(=O)=O;CCOC(=O)c1cccc(N)c1.C[S](O)(=O)=O;CS(O)(=O)=O.CCOC(=O)C1=CC(N)=CC=C1;C[S]([O-])(=O)=O.[NH3+]Cc1ccc(O)cc1O;Cn1c(C)[nH+]cc1[N+]([O-])=O.C[S]([O-])(=O)=O;C[NH+](C)CCCOc1nn(cc1[S](=O)(=O)c2ccc(Cl)cc2)C3=CCCC=C3.C[S]([O-])(=O)=O",true,"reach_annex_iii;cp_cat;stoffident;kemimarket;tox21sl;toxcast;norman;cosing;oecd_hpv;mzclouddb;heromap;pprtvweb","AFVFQIVMOAPDHO-UHFFFAOYSA-N","InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)","CS(=O)(=O)O","AFVFQIVMOAPDHO-UHFFFAOYSA-N","InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)","CS(=O)(=O)O","C1H4O3S1",0,"95.988114718","96.99539117","118.977335798","114.021940276","94.980838266",155.001967634,-0.837,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"additive = 3","additive = 1; processing aid = 1; update = 1","manufacturing = 33; metals = 13; surface_treatment = 12; paint = 8; printing = 8; electrical = 5; chemical = 4; cleaning_washing = 4; drug = 4; adhesive = 3; food = 3; furniture = 3; pesticide = 3; colorant = 2; consumer_use = 2; electronics = 2; inert_ingredient = 2; photographic = 2; raw_material = 2; resource_extraction = 2; soap = 2; agricultural = 1; agrochemical = 1; binding = 1; computer = 1; construction = 1; detergent = 1; export = 1; fertilizer = 1; fluid_property_modulator = 1; gas = 1; inactive_ingredient = 1; industrial = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; ink = 1; laboratory = 1; oil = 1; plastics = 1; propellant = 1; radio = 1; rubber = 1; solvent = 1; TV = 1","SPIN Industrial sector = 21; SPIN NACE = 17; SPIN detpcat = 16; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 8; SPIN UC62 = 8; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 7; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 6; ACToR Assays and Lists = 3; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 3; ACToR UseDB = 2"]
["48410",{"$error":"#N/A"},"2-cyano-3-(4-hydroxyphenyl)acrylic acid",{"$error":"#N/A"},"28166-41-8",{"$error":"#N/A"},"OC(=O)/C(=C/c1ccc(O)cc1)C#N",false,"reach_annex_iii","AFVLVVWMAFSXCK-UHFFFAOYSA-N","InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)","N#CC(=Cc1ccc(cc1)O)C(=O)O","AFVLVVWMAFSXCK-VMPITWQZSA-N","InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+","N#C/C(=C\\c1ccc(cc1)O)/C(=O)O","C10H7N1O3",0,"189.042593094","190.049869546","212.031814174","207.076418652","188.035316642",248.05644601,1.144,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108031",{"$error":"#N/A"},"4-methyl-?-(1-methylethoxy)benzenebutyronitrile",{"$error":"#N/A"},"6965-79-3",{"$error":"#N/A"},"CC(C)OC(CCC#N)c1ccc(C)cc1",false,"reach_annex_iii","AFVNASUMPFJDPV-UHFFFAOYSA-N","InChI=1S/C14H19NO/c1-11(2)16-14(5-4-10-15)13-8-6-12(3)7-9-13/h6-9,11,14H,4-5H2,1-3H3","CC(OC(c1ccc(cc1)C)CCC#N)C","AFVNASUMPFJDPV-UHFFFAOYSA-N","InChI=1S/C14H19NO/c1-11(2)16-14(5-4-10-15)13-8-6-12(3)7-9-13/h6-9,11,14H,4-5H2,1-3H3","CC(OC(c1ccc(cc1)C)CCC#N)C","C14H19N1O1",0,"217.146664238","218.15394069","240.135885318","235.180489796","216.139387786",276.160517154,3.162,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56373","90415;90416","Disodium 2-oxido-5-nitrobenzenesulphonate","2-Hydroxy-5-nitrobenzenesulphonic acid;2-hydroxy-5-nitrobenzenesulphonic acid","34005-16-8","616-59-1","[Na+].[Na+].Oc1ccc(cc1[S]([O-])(=O)=O)[N+]([O-])=O;OC1=C(C=C(C=C1)[N+]([O-])=O)S(O)(=O)=O;Oc1ccc(cc1[S](O)(=O)=O)[N+]([O-])=O",false,"reach_annex_iii;kemimarket","AFVVQKCFSIFDER-UHFFFAOYSA-N","InChI=1S/C6H5NO6S/c8-5-2-1-4(7(9)10)3-6(5)14(11,12)13/h1-3,8H,(H,11,12,13)","[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)O","AFVVQKCFSIFDER-UHFFFAOYSA-N","InChI=1S/C6H5NO6S/c8-5-2-1-4(7(9)10)3-6(5)14(11,12)13/h1-3,8H,(H,11,12,13)","[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)O","C6H5N1O6S1",0,"218.98375762","219.991034072","241.9729787","237.017583178","217.976481168",277.997610536,1.389,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59003","59004","3,4,5-Trimethoxyphenyl isothiocyanate","3,4,5-trimethoxyphenyl isothiocyanate","35967-24-9",{"$error":"#N/A"},"COC1=CC(=CC(OC)=C1OC)N=C=S;COc1cc(cc(OC)c1OC)N=C=S",false,"kemimarket;reach_annex_iii","AFWKAIYTSPWWCA-UHFFFAOYSA-N","InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3","S=C=Nc1cc(OC)c(c(c1)OC)OC","AFWKAIYTSPWWCA-UHFFFAOYSA-N","InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3","S=C=Nc1cc(OC)c(c(c1)OC)OC","C10H11N1O3S1",0,"225.045963952","226.053240404","248.035185032","243.07978951","224.0386875",284.059816868,2.936,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5490",{"$error":"#N/A"},"3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-","4-(4-hydroxy-3-methoxyphenyl)-3-buten-2-one;Vanillylidene acetone","1080-12-2",{"$error":"#N/A"},"COc1cc(\\C=C\\C(C)=O)ccc1O",false,"reach_annex_iii;cp_cat","AFWKBSMFXWNGRE-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3","COc1cc(C=CC(=O)C)ccc1O","AFWKBSMFXWNGRE-ONEGZZNKSA-N","InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+","COc1cc(/C=C/C(=O)C)ccc1O","C11H12O3",0,"192.078644244","193.085920696","215.067865324","210.112469802","191.071367792",251.09249716,1.412,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5489","5491","3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-","4-(4-hydroxy-3-methoxyphenyl)-3-buten-2-one;Vanillylidene acetone","1080-12-2",{"$error":"#N/A"},"COC1=C(O)C=CC(C=CC(C)=O)=C1;COc1cc(C=CC(=O)C)ccc1O",false,"kemimarket;efsa","AFWKBSMFXWNGRE-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3","COc1cc(C=CC(=O)C)ccc1O","AFWKBSMFXWNGRE-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3","COc1cc(C=CC(=O)C)ccc1O","C11H12O3",0,"192.078644244","193.085920696","215.067865324","210.112469802","191.071367792",251.09249716,1.412,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["84146","100718;100719;100720;135678;135679","Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate, compound with 2,2'-iminodiethanol (1:1)","Bisperfluorodecyl phosphate;Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate;Ammonium bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) phosphate","57677-97-1","678-41-1;93776-20-6","OCCNCCO.OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;O[P](=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;[NH4+].[O-][P](=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;[NH4+].[O-]P(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",true,"sfishfluoro;norman;reach_annex_iii;frenchlist;kemimarket;massbankref;nistsrm2585;normanpri;pfastrier","AFWOYEYXUDHGHF-UHFFFAOYSA-N","InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)","FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F","AFWOYEYXUDHGHF-UHFFFAOYSA-N","InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)","FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F","C20H9F34O4P1",0,"989.969554058","990.97683051","1012.958775138","1008.003379616","988.962277606",1048.983406974,14.691,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109021",{"$error":"#N/A"},"Tetrasodium 4,4'-bis[[2-methoxy-5-methyl-4-[(4-sulphonatophenyl)azo]phenyl]azoxy]stilbene-2,2'-disulphonate",{"$error":"#N/A"},"70304-37-9",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2ccc(cc2)[S]([O-])(=O)=O)c(C)cc1[N-][N+](=O)c3ccc(\\C=C\\c4ccc(cc4[S]([O-])(=O)=O)[N+](=O)[N-]c5cc(C)c(cc5OC)N=Nc6ccc(cc6)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O",false,"reach_annex_iii","AFWPFXRSBXUQJP-UHFFFAOYSA-P","InChI=1S/C42H36N8O16S4/c1-25-19-37(39(65-3)23-35(25)45-43-29-9-15-33(16-10-29)67(53,54)55)47-49(51)31-13-7-27(41(21-31)69(59,60)61)5-6-28-8-14-32(22-42(28)70(62,63)64)50(52)48-38-20-26(2)36(24-40(38)66-4)46-44-30-11-17-34(18-12-30)68(56,57)58/h5-24H,1-4H3,(H4-2,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+2","COc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(cc1N[N+](=O)c1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)[N+](=O)Nc1cc(C)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)O)C","AFWPFXRSBXUQJP-AATRIKPKSA-P","InChI=1S/C42H36N8O16S4/c1-25-19-37(39(65-3)23-35(25)45-43-29-9-15-33(16-10-29)67(53,54)55)47-49(51)31-13-7-27(41(21-31)69(59,60)61)5-6-28-8-14-32(22-42(28)70(62,63)64)50(52)48-38-20-26(2)36(24-40(38)66-4)46-44-30-11-17-34(18-12-30)68(56,57)58/h5-24H,1-4H3,(H4-2,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+2/b6-5+","COc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(cc1N[N+](=O)c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)[N+](=O)Nc1cc(C)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)O)C","C42H38N8O16S4",2,"1038.128860136","1039.136136588","1061.118081216","1056.162685694","1037.121583684",1097.142713052,4.592,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2333","2334","1-benzyl-4-(isopropylamino)piperidine-4-carbonitrile","1-Benzyl-4-(isopropylamino)piperidine-4-carbonitrile","1027-94-7",{"$error":"#N/A"},"CC(C)NC1(CCN(CC1)Cc2ccccc2)C#N;CC(C)NC1(CCN(CC2=CC=CC=C2)CC1)C#N",false,"reach_annex_iii;kemimarket","AFWVUHFFBULMAW-UHFFFAOYSA-N","InChI=1S/C16H23N3/c1-14(2)18-16(13-17)8-10-19(11-9-16)12-15-6-4-3-5-7-15/h3-7,14,18H,8-12H2,1-2H3","CC(NC1(CCN(CC1)Cc1ccccc1)C#N)C","AFWVUHFFBULMAW-UHFFFAOYSA-N","InChI=1S/C16H23N3/c1-14(2)18-16(13-17)8-10-19(11-9-16)12-15-6-4-3-5-7-15/h3-7,14,18H,8-12H2,1-2H3","CC(NC1(CCN(CC1)Cc1ccccc1)C#N)C","C16H23N3",0,"257.189197766","258.196474218","280.178418846","275.223023324","256.181921314",316.203050682,2.059,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27730","27731","6-Methyl-1H-purin-2-amine","6-methyl-1H-purin-2-amine","1681-10-3",{"$error":"#N/A"},"CC1=C2NC=NC2=NC(N)=N1;Cc1nc(N)nc2nc[nH]c12",false,"kemimarket;reach_annex_iii","AFWWNHLDHNSVSD-UHFFFAOYSA-N","InChI=1S/C6H7N5/c1-3-4-5(9-2-8-4)11-6(7)10-3/h2H,1H3,(H3,7,8,9,10,11)","Nc1nc(C)c2c(n1)nc[nH]2","AFWWNHLDHNSVSD-UHFFFAOYSA-N","InChI=1S/C6H7N5/c1-3-4-5(9-2-8-4)11-6(7)10-3/h2H,1H3,(H3,7,8,9,10,11)","Nc1nc(C)c2c(n1)nc[nH]2","C6H7N5",0,"149.070145274","150.077421726","172.059366354","167.103970832","148.062868822",208.08399819,-0.022,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67397",{"$error":"#N/A"},"N-(N-glycyl-L-leucyl)-L-tyrosine",{"$error":"#N/A"},"4306-24-5",{"$error":"#N/A"},"CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(O)=O",false,"reach_annex_iii","AFWYPMDMDYCKMD-UHFFFAOYSA-N","InChI=1S/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)","NCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CC(C)C","AFWYPMDMDYCKMD-UHFFFAOYSA-N","InChI=1S/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)","NCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CC(C)C","C17H25N3O5",0,"351.17942093","352.186697382","374.16864201","369.213246488","350.172144478",410.193273846,-1.48,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77118","77262","2-hydroxy-3 , 5-dichlorobiphenyl","2,4-Dichloro-6-phenylphenol;[1,1-Biphenyl]-2-ol, 3,5-dichloro-, potassium salt","5335-24-0","53404-30-1","Oc1c(Cl)cc(Cl)cc1c2ccccc2;[K+].[O-]c1c(Cl)cc(Cl)cc1c2ccccc2",false,"cp_cat;tedx2","AFXPPGXJWHJULD-UHFFFAOYSA-N","InChI=1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H","Clc1cc(Cl)c(c(c1)c1ccccc1)O","AFXPPGXJWHJULD-UHFFFAOYSA-N","InChI=1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H","Clc1cc(Cl)c(c(c1)c1ccccc1)O","C12H8Cl2O1",0,"237.995220296","239.002496748","260.984441376","256.029045854","236.987943844",297.009073212,4.8,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["50331",{"$error":"#N/A"},"3-(octylamino)propiononitrile","3-(Octylamino)propiononitrile","29504-89-0",{"$error":"#N/A"},"CCCCCCCCNCCC#N",false,"kemimarket;reach_annex_iii","AFXXFNVAHYRPIZ-UHFFFAOYSA-N","InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3","CCCCCCCCNCCC#N","AFXXFNVAHYRPIZ-UHFFFAOYSA-N","InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3","CCCCCCCCNCCC#N","C11H22N2",0,"182.178298724","183.185575176","205.167519804","200.212124282","181.171022272",241.19215164,3.101,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72848",{"$error":"#N/A"},"Benzyl 3-thienylacetate",{"$error":"#N/A"},"50893-37-3",{"$error":"#N/A"},"O=C(Cc1cscc1)OCc2ccccc2",false,"reach_annex_iii","AFYCAIBLAZNEIZ-UHFFFAOYSA-N","InChI=1S/C13H12O2S/c14-13(8-12-6-7-16-10-12)15-9-11-4-2-1-3-5-11/h1-7,10H,8-9H2","O=C(Cc1cscc1)OCc1ccccc1","AFYCAIBLAZNEIZ-UHFFFAOYSA-N","InChI=1S/C13H12O2S/c14-13(8-12-6-7-16-10-12)15-9-11-4-2-1-3-5-11/h1-7,10H,8-9H2","O=C(Cc1cscc1)OCc1ccccc1","C13H12O2S1",0,"232.055800354","233.063076806","255.045021434","250.089625912","231.048523902",291.06965327,2.872,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91400","99859;133390;133391;133392","[Name confidential or not available]","[diethyl(4-methyl-2-oxo-2H-benzopyran-7-yl)]ammonium hydrogen sulphate;7-Diethylamino-4-methylcoumarin;DIETHYLAMINOMETHYLCOUMARIN;7-(diethylamino)-4-methyl-2-benzopyrone;4-Methyl-7-diethylaminocoumarine","61968-71-6","67210-66-6;91-44-1","CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C;CC[NH+](CC)c1ccc2C(=CC(=O)Oc2c1)C.O[S]([O-])(=O)=O;CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1;CCN(CC)c1ccc2c(C)cc(=O)oc2c1",false,"reach_annex_iii;eucosmetics;kemimarket;massbankref;stoffident;tox21sl;toxcast;cosing;cp_cat;norman","AFYCEAFSNDLKSX-UHFFFAOYSA-N","InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3","CCN(c1ccc2c(c1)oc(=O)cc2C)CC","AFYCEAFSNDLKSX-UHFFFAOYSA-N","InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3","CCN(c1ccc2c(c1)oc(=O)cc2C)CC","C14H17N1O2",0,"231.125928794","232.133205246","254.115149874","249.159754352","230.118652342",290.13978171,4.142,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"whitener = 5","optical brightener = 2; whitening agent = 2; stabilising = 1","manufacturing = 6; colorant = 3; crack_indicator = 3; paint = 3; chemical = 2; lubricant = 2; metals = 2; resource_extraction = 2; child_use = 1; cosmetics = 1; electronics = 1; gas = 1; hair = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ingredient = 1; ink = 1; machines = 1; oil = 1; optical_whitener = 1; personal_care = 1; pesticide = 1; photographic = 1; printing = 1; toys = 1","SPIN detpcat = 7; SPIN NACE = 7; SPIN UC62 = 4; Retail Product Categories/Walmart = 2; ACToR Assays and Lists = 1; ACToR UseDB = 1; KemI = 1; SPIN Industrial sector = 1"]
["12077","12078;94185","[2,2'-Biquinoline]-4,4'-dicarboxylic acid","[2,2'-biquinoline]-4,4'-dicarboxylic acid;Dipotassium [2,2'-biquinoline]-4,4'-dicarboxylate","1245-13-2","63451-34-3","OC(=O)C1=CC(=NC2=CC=CC=C12)C1=CC(C(O)=O)=C2C=CC=CC2=N1;OC(=O)c1cc(nc2ccccc12)c3cc(C(O)=O)c4ccccc4n3;[K+].[K+].[O-]C(=O)c1cc(nc2ccccc12)c3cc(C([O-])=O)c4ccccc4n3",false,"kemimarket;reach_annex_iii","AFYNADDZULBEJA-UHFFFAOYSA-N","InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)","OC(=O)c1cc(nc2c1cccc2)c1nc2ccccc2c(c1)C(=O)O","AFYNADDZULBEJA-UHFFFAOYSA-N","InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)","OC(=O)c1cc(nc2c1cccc2)c1nc2ccccc2c(c1)C(=O)O","C20H12N2O4",0,"344.079706884","345.086983336","367.068927964","362.113532442","343.072430432",403.0935598,3.576,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3741",{"$error":"#N/A"},"Diethyl dodecanedioate",{"$error":"#N/A"},"10471-28-0",{"$error":"#N/A"},"CCOC(=O)CCCCCCCCCCC(=O)OCC",false,"kemimarket;reach_annex_iii","AFYNPRWLOKYLDU-UHFFFAOYSA-N","InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3","CCOC(=O)CCCCCCCCCCC(=O)OCC","AFYNPRWLOKYLDU-UHFFFAOYSA-N","InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3","CCOC(=O)CCCCCCCCCCC(=O)OCC","C16H30O4",0,"286.21440944","287.221685892","309.20363052","304.248234998","285.207132988",345.228262356,4.908,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115189",{"$error":"#N/A"},"chlorotrifluoromethane","Chlorotrifluoromethane","75-72-9",{"$error":"#N/A"},"FC(F)(F)Cl",false,"nioshicsc;trirelease;cp_cat","AFYPFACVUDMOHA-UHFFFAOYSA-N","InChI=1S/CClF3/c2-1(3,4)5","FC(Cl)(F)F","AFYPFACVUDMOHA-UHFFFAOYSA-N","InChI=1S/CClF3/c2-1(3,4)5","FC(Cl)(F)F","C1Cl1F3",0,"103.96406231","104.971338762","126.95328339","121.997887868",{"$error":"#N/A"},162.977915226,2.453,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"automotive = 2; industrial_manufacturing_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["13261","13262","6-Benzyloctahydro-1H-pyrrolo[3,4-b]pyridine","6-benzyloctahydro-1H-pyrrolo[3,4-b]pyridine;[Name confidential or not available]","128740-14-7",{"$error":"#N/A"},"C(N1CC2CCCNC2C1)C1=CC=CC=C1;C(N1CC2CCCNC2C1)c1ccccc1",false,"stoffident;norman","AFYZAHZKOFBVLE-UHFFFAOYSA-N","InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2","c1ccc(cc1)CN1CC2C(C1)CCCN2","AFYZAHZKOFBVLE-UHFFFAOYSA-N","InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2","c1ccc(cc1)CN1CC2C(C1)CCCN2","C14H20N2",0,"216.16264866","217.169925112","239.15186974","234.196474218","215.155372208",275.176501576,1.952,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8782","8783","Cefditoren pivoxil","Cefditorin pivoxil;Cefditoren","117467-28-4",{"$error":"#N/A"},"Cc1c(scn1)/C=C\\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/c4csc(n4)N)SC2)C(=O)OCOC(=O)C(C)(C)C;CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(\\C=C/C3=C(C)N=CS3)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1",false,"norman;itnantibiotic","AFZFFLVORLEPPO-UHFFFAOYSA-N","InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)","CON=C(c1csc(n1)N)C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)C=Cc1scnc1C","AFZFFLVORLEPPO-UVYJNCLZSA-N","InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1","CO/N=C(/c1csc(n1)N)\\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\\c1scnc1C","C25H28N6O7S3",0,"620.118159486","621.125435938","643.107380566","638.151985044","619.110883034",679.132012402,1.728,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 8; drug_ACToRUseDB = 2; antibiotic = 1; cephalosporin = 1","ACToR Assays and Lists = 6; ACToR UseDB = 2; Drugbank = 2"]
["78588",{"$error":"#N/A"},"GEMAZOCINE",{"$error":"#N/A"},"54063-47-7",{"$error":"#N/A"},"CCC12CCN(CC3CC3)C(Cc4ccc(O)cc14)C2(C)C",false,"cp_cat","AFZOCGNTFCGOEE-UHFFFAOYSA-N","InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3","CCC12CCN(C(C2(C)C)Cc2c1cc(O)cc2)CC1CC1","AFZOCGNTFCGOEE-UHFFFAOYSA-N","InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3","CCC12CCN(C(C2(C)C)Cc2c1cc(O)cc2)CC1CC1","C20H29N1O1",0,"299.224914558","300.23219101","322.214135638","317.258740116","298.217638106",358.238767474,4.195,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9874","9875;9876;38652","2,2'-Dithiobisbenzothiazole","di(benzothiazol-2-yl) disulphide;Benzothiazole disulfide;dichloro[2,2-dithiobis[benzothiazole]]zinc","120-78-5","22405-83-0","S(SC1=NC2=C(S1)C=CC=C2)C1=NC2=C(S1)C=CC=C2;S(Sc1nc2ccccc2s1)c1nc2ccccc2s1;S(Sc1sc2ccccc2n1)c3sc4ccccc4n3;[Cl-].[Cl-].[Zn++].S(Sc1sc2ccccc2n1)c3sc4ccccc4n3",false,"kemimarket;mzclouddb;nioshicsc;stoffident;tox21sl;norman;cp_cat;oecd_hpv","AFZSMODLJJCVPP-UHFFFAOYSA-N","InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H","c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2","AFZSMODLJJCVPP-UHFFFAOYSA-N","InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H","c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2","C14H8N2S4",0,"331.957031196","332.964307648","354.946252276","349.990856754","330.949754744",390.970884112,3.556,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"catalyst = 5","accelerator = 1; crosslinking catalyst = 1; initiator = 1; plasticizer = 1; vulcanizing agent = 1","manufacturing = 21; plastics = 7; rubber = 7; adhesive = 6; process_regulator = 6; automotive = 4; paint = 4; food_contact = 3; chemical = 2; colorant = 2; consumer_use = 2; drinking_water = 2; filler = 2; rubber_processing = 2; absorbent = 1; adsorbent = 1; brick = 1; building_construction = 1; building_material = 1; construction = 1; export = 1; flooring = 1; food = 1; hardener = 1; industrial = 1; industrial_fluid = 1; industrial_manufacturing_ACToRUseDB = 1; ink = 1; laboratory = 1; machines = 1; metals = 1; pesticide = 1; raw_material = 1; seal_material = 1; stabilizer = 1","SPIN detpcat = 18; SPIN NACE = 10; SPIN Industrial sector = 8; SPIN UC62 = 8; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 6; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 5; ACToR Assays and Lists = 4; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["114760",{"$error":"#N/A"},"3'-Acetamidoacetophenone",{"$error":"#N/A"},"7463-31-2",{"$error":"#N/A"},"CC(=O)Nc1cccc(c1)C(C)=O",false,"reach_annex_iii","AFZTYHRVDOKRKV-UHFFFAOYSA-N","InChI=1S/C10H11NO2/c1-7(12)9-4-3-5-10(6-9)11-8(2)13/h3-6H,1-2H3,(H,11,13)","CC(=O)Nc1cccc(c1)C(=O)C","AFZTYHRVDOKRKV-UHFFFAOYSA-N","InChI=1S/C10H11NO2/c1-7(12)9-4-3-5-10(6-9)11-8(2)13/h3-6H,1-2H3,(H,11,13)","CC(=O)Nc1cccc(c1)C(=O)C","C10H11N1O2",0,"177.078978602","178.086255054","200.068199682","195.11280416","176.07170215",236.092831518,1.153,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13570",{"$error":"#N/A"},"Quindonium bromide(USAN)",{"$error":"#N/A"},"130-81-4",{"$error":"#N/A"},"[Br-].Oc1ccc2c(CC[N+]3=C2CCC4CCCC34)c1",false,"cp_cat","AFZUMYMXNCDSQR-UHFFFAOYSA-O","InChI=1S/C16H19NO/c18-13-5-6-14-12(10-13)8-9-17-15-3-1-2-11(15)4-7-16(14)17/h5-6,10-11,15H,1-4,7-9H2/p+1","Oc1ccc2c(c1)CC[N+]1=C2CCC2C1CCC2","AFZUMYMXNCDSQR-UHFFFAOYSA-O","InChI=1S/C16H19NO/c18-13-5-6-14-12(10-13)8-9-17-15-3-1-2-11(15)4-7-16(14)17/h5-6,10-11,15H,1-4,7-9H2/p+1","Oc1ccc2c(c1)CC[N+]1=C2CCC2C1CCC2","C16H20N1O1",1,"242.15448927","243.161765722","265.14371035","260.188314828","241.147212818",301.168342186,2.678,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75380","75381","4-Morpholinepropanamine, N-1-naphthalenyl-","4-[3-(1-naphthylamino)propyl]morpholine","5235-82-5",{"$error":"#N/A"},"C(CNC1=CC=CC2=CC=CC=C12)CN1CCOCC1;C(CNc1cccc2ccccc12)CN3CCOCC3",false,"kemimarket;reach_annex_iii;cp_cat","AFZZFBZPHUDOLV-UHFFFAOYSA-N","InChI=1S/C17H22N2O/c1-2-7-16-15(5-1)6-3-8-17(16)18-9-4-10-19-11-13-20-14-12-19/h1-3,5-8,18H,4,9-14H2","O1CCN(CC1)CCCNc1cccc2c1cccc2","AFZZFBZPHUDOLV-UHFFFAOYSA-N","InChI=1S/C17H22N2O/c1-2-7-16-15(5-1)6-3-8-17(16)18-9-4-10-19-11-13-20-14-12-19/h1-3,5-8,18H,4,9-14H2","O1CCN(CC1)CCCNc1cccc2c1cccc2","C17H22N2O1",0,"270.173213344","271.180489796","293.162434424","288.207038902","269.165936892",329.18706626,2.745,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"colorant = 1; industrial = 1; manufacturing = 1; oil = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["19158","19159;19160;105248","1,3-Diethylbenzene","1,3-Diethylbenzol;m-diethylbenzene;Benzene, ethylated","141-93-5","68584-01-0","CCC1=CC(CC)=CC=C1;CCc1cccc(CC)c1",false,"kemimarket;stoffident;tox21sl;toxcast;reach_annex_iii;norman","AFZZYIJIWUTJFO-UHFFFAOYSA-N","InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3","CCc1cccc(c1)CC","AFZZYIJIWUTJFO-UHFFFAOYSA-N","InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3","CCc1cccc(c1)CC","C10H14",0,"134.109550448","135.1168269","157.098771528","152.143376006","133.102273996",193.123403364,3.824,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1964","1965;87079","1,2-Benzenediamine, 4-methoxy- (9CI)","3,4-Diaminoanisole;4-methoxybenzene-1,2-diamine dihydrochloride","102-51-2","59548-39-9","COC1=CC(N)=C(N)C=C1;COc1ccc(N)c(N)c1;[Cl].COc1ccc(N)c(N)c1",false,"kemimarket;reach_annex_iii","AGAHETWGCFCMDK-UHFFFAOYSA-N","InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","COc1ccc(c(c1)N)N","AGAHETWGCFCMDK-UHFFFAOYSA-N","InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","COc1ccc(c(c1)N)N","C7H10N2O1",0,"138.07931296","139.086589412","161.06853404","156.113138518","137.072036508",197.093165876,0.303,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4017","4018;4019;62634","moperone","Moperone;1-[3-(p-fluorobenzoyl)propyl]-4-hydroxy-4-(p-tolyl)piperidinium chloride","1050-79-9","3871-82-7","[Cl-].Cc1ccc(cc1)C2(O)CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2;Cc1ccc(cc1)C1(O)CCN(CCCC(=O)c2ccc(F)cc2)CC1;OS(O)(=O)=O.CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1;[H+].[Cl-].Cc1ccc(cc1)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2",false,"reach_annex_iii;cp_cat;norman;stoffident","AGAHNABIDCTLHW-UHFFFAOYSA-N","InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3","Cc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(cc1)F","AGAHNABIDCTLHW-UHFFFAOYSA-N","InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3","Cc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(cc1)F","C22H26F1N1O2",0,"355.194757282","356.202033734","378.183978362","373.22858284","354.18748083",414.208610198,3.835,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98080",{"$error":"#N/A"},"(2,4-difluorophenyl)acetonitrile",{"$error":"#N/A"},"656-35-9",{"$error":"#N/A"},"Fc1ccc(CC#N)c(F)c1",false,"reach_annex_iii","AGAOESUOSOGZOD-UHFFFAOYSA-N","InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2","N#CCc1ccc(cc1F)F","AGAOESUOSOGZOD-UHFFFAOYSA-N","InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2","N#CCc1ccc(cc1F)F","C8H5F2N1",0,"153.03900557","154.046282022","176.02822665","171.072831128","152.031729118",212.052858486,1.882,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26859",{"$error":"#N/A"},"sodium [[?,?-(ethylenediimino)bis[2-hydroxybenzene-1-acetato]](4-)]ferrate(1-)",{"$error":"#N/A"},"16455-61-1",{"$error":"#N/A"},"[Na+].[Fe]|1|2(|OC(=O)Cc3ccccc3O|1)|OC(=O)Cc4ccccc4O|2.NCCN",true,"cp_cat","AGAOVSNAHACGJT-UHFFFAOYSA-J","InChI=1S/2C8H8O3.Fe/c2*9-7-4-2-1-3-6(7)5-8(10)11;/h2*1-4,9H,5H2,(H,10,11);/q;;+4/p-4","O=C1Cc2ccccc2O[Fe]2(O1)OC(=O)Cc1c(O2)cccc1","AGAOVSNAHACGJT-UHFFFAOYSA-J","InChI=1S/2C8H8O3.Fe/c2*9-7-4-2-1-3-6(7)5-8(10)11;/h2*1-4,9H,5H2,(H,10,11);/q;;+4/p-4","O=C1Cc2ccccc2O[Fe]2(O1)OC(=O)Cc1c(O2)cccc1","C16H12Fe1O6",0,"355.998329904","357.005606356","378.987550984","374.032155462","354.991053452",415.01218282,3.498," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8812",{"$error":"#N/A"},"3-(2,6-dichloro-4-nitrophenylazo)-1-methyl-2-phenylindole","3-[(E)-(2,6-Dichloro-4-nitrophenyl)diazenyl]-1-methyl-2-phenyl-1H-indole","117584-16-4",{"$error":"#N/A"},"CN1C2=CC=CC=C2C(\\N=N\\C2=C(Cl)C=C(C=C2Cl)[N+]([O-])=O)=C1C1=CC=CC=C1",false,"kemimarket;stoffident","AGAPSPQFVSODLG-UHFFFAOYSA-N","InChI=1S/C21H14Cl2N4O2/c1-26-18-10-6-5-9-15(18)19(21(26)13-7-3-2-4-8-13)24-25-20-16(22)11-14(27(28)29)12-17(20)23/h2-12H,1H3","Clc1cc(cc(c1N=Nc1c2ccccc2n(c1c1ccccc1)C)Cl)[N+](=O)[O-]","AGAPSPQFVSODLG-OCOZRVBESA-N","InChI=1S/C21H14Cl2N4O2/c1-26-18-10-6-5-9-15(18)19(21(26)13-7-3-2-4-8-13)24-25-20-16(22)11-14(27(28)29)12-17(20)23/h2-12H,1H3/b25-24+","Clc1cc(cc(c1/N=N/c1c2ccccc2n(c1c1ccccc1)C)Cl)[N+](=O)[O-]","C21H14Cl2N4O2",0,"424.049381148","425.0566576","447.038602228","442.083206706","423.042104696",483.063234064,8.011,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8811",{"$error":"#N/A"},"3-(2,6-dichloro-4-nitrophenylazo)-1-methyl-2-phenylindole","3-[(E)-(2,6-Dichloro-4-nitrophenyl)diazenyl]-1-methyl-2-phenyl-1H-indole","117584-16-4",{"$error":"#N/A"},"Cn1c(c(N=Nc2c(Cl)cc(cc2Cl)[N+]([O-])=O)c2ccccc12)-c1ccccc1",false,"norman","AGAPSPQFVSODLG-UHFFFAOYSA-N","InChI=1S/C21H14Cl2N4O2/c1-26-18-10-6-5-9-15(18)19(21(26)13-7-3-2-4-8-13)24-25-20-16(22)11-14(27(28)29)12-17(20)23/h2-12H,1H3","Clc1cc(cc(c1N=Nc1c2ccccc2n(c1c1ccccc1)C)Cl)[N+](=O)[O-]","AGAPSPQFVSODLG-UHFFFAOYSA-N","InChI=1S/C21H14Cl2N4O2/c1-26-18-10-6-5-9-15(18)19(21(26)13-7-3-2-4-8-13)24-25-20-16(22)11-14(27(28)29)12-17(20)23/h2-12H,1H3","Clc1cc(cc(c1N=Nc1c2ccccc2n(c1c1ccccc1)C)Cl)[N+](=O)[O-]","C21H14Cl2N4O2",0,"424.049381148","425.0566576","447.038602228","442.083206706","423.042104696",483.063234064,8.011,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4077","4078","Benzene, 1-butoxy-4-methyl-","Butyl p-tolyl ether","10519-06-9",{"$error":"#N/A"},"CCCCOC1=CC=C(C)C=C1;CCCCOc1ccc(C)cc1",false,"kemimarket;reach_annex_iii","AGARRLZBNOJWLG-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3","CCCCOc1ccc(cc1)C","AGARRLZBNOJWLG-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3","CCCCOc1ccc(cc1)C","C11H16O1",0,"164.120115132","165.127391584","187.109336212","182.15394069","163.11283868",223.133968048,3.724,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30816","30817","Isocyanic acid, alpha-phenyl-p-tolyl ester","IDM KETAL","1823-37-6",{"$error":"#N/A"},"O=C=NC1=CC=C(CC2=CC=CC=C2)C=C1;O=C=Nc1ccc(Cc2ccccc2)cc1",false,"stoffident;norman","AGAYZDNGCFSGLT-UHFFFAOYSA-N","InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2","O=C=Nc1ccc(cc1)Cc1ccccc1","AGAYZDNGCFSGLT-UHFFFAOYSA-N","InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2","O=C=Nc1ccc(cc1)Cc1ccccc1","C14H11N1O1",0,"209.084063982","210.091340434","232.073285062","227.11788954","208.07678753",268.097916898,5.252,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65253",{"$error":"#N/A"},"3-[(2,4-dihydro-2,4-dimethyl-3H-1,2,4-triazol-3-ylidene)hydrazono]-1-methyl-2-phenyl-3H-indolium chloride",{"$error":"#N/A"},"41025-67-6",{"$error":"#N/A"},"[Cl-].Cn1cn[n+](C)c1N=Nc2c3ccccc3n(C)c2c4ccccc4",false,"reach_annex_iii","AGBIVDKJDLGDPO-UHFFFAOYSA-N","InChI=1S/C19H19N6/c1-23-13-20-25(3)19(23)22-21-17-15-11-7-8-12-16(15)24(2)18(17)14-9-5-4-6-10-14/h4-13H,1-3H3/q+1","Cn1cn[n+](c1N=Nc1c(c2ccccc2)n(c2c1cccc2)C)C","AGBIVDKJDLGDPO-UHFFFAOYSA-N","InChI=1S/C19H19N6/c1-23-13-20-25(3)19(23)22-21-17-15-11-7-8-12-16(15)24(2)18(17)14-9-5-4-6-10-14/h4-13H,1-3H3/q+1","Cn1cn[n+](c1N=Nc1c(c2ccccc2)n(c2c1cccc2)C)C","C19H19N6",1,"331.167119668","332.17439612","354.156340748","349.200945226","330.159843216",390.180972584,6.085,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["20182","20183","SODIUM CAPROAM- PHOACETATE","SODIUM CAPROAMPHOACETATE","14350-94-8",{"$error":"#N/A"},"[OH-].[Na+].CCCCCCCCCC1=NCC[N+]1(CCO)CC([O-])=O",false,"norman;cosing","AGBLGIGWXYIHIW-UHFFFAOYSA-O","InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-15-17-10-11-18(15,12-13-19)14-16(20)21/h19H,2-14H2,1H3/p+1","CCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)O","AGBLGIGWXYIHIW-UHFFFAOYSA-O","InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-15-17-10-11-18(15,12-13-19)14-16(20)21/h19H,2-14H2,1H3/p+1","CCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)O","C16H31N2O3",1,"299.233467872","300.240744324","322.222688952","317.26729343","298.22619142",358.247320788,2.649,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9911",{"$error":"#N/A"},"Lipoic acid","THIOCTIC ACID","1200-22-2",{"$error":"#N/A"},"OC(=O)CCCC[C@@H]1CCSS1",false,"mzclouddb;cp_cat","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","OC(=O)CCCCC1SSCC1","AGBQKNBQESQNJD-SSDOTTSWSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1","OC(=O)CCCC[C@H]1SSCC1","C8H14O2S2",0,"206.043521148","207.0507976","229.032742228","224.077346706","205.036244696",265.057374064,2.072,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; food = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["5240","39965;91432;91433","5-(dithiolan-3-yl)valeric acid","THIOCTIC ACID;alpha-Lipoic acid;[Name confidential or not available];(R)-lipoic acid;thioctic acid;Lipoic Acid;5-(1,2-dithiolan-3-yl)valeric acid","1077-28-7","2319-84-8;62-46-4","OC(=O)CCCCC1CCSS1;[Na+].[O-]C(=O)CCCCC1CCSS1",false,"kemimarket;stoffident;swisspharma;tox21sl;toxcast;cosing;reach_annex_iii;cp_cat;norman;t3db","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","OC(=O)CCCCC1SSCC1","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","OC(=O)CCCCC1SSCC1","C8H14O2S2",0,"206.043521148","207.0507976","229.032742228","224.077346706","205.036244696",265.057374064,2.072,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antioxidant = 1","antioxidant = 1","drug = 13; food = 6; dietary_supplement = 4; drug_ACToRUseDB = 4; personal_care = 3; cosmetics = 2; human_metabolite = 2; active_ingredient = 1; antioxidant = 1; eye = 1; face = 1; health = 1; pesticide = 1","ACToR Assays and Lists = 18; Drugbank = 5; ACToR UseDB = 4; Retail Product Categories/Walmart = 2"]
["5239",{"$error":"#N/A"},"THIOCTIC ACID",{"$error":"#N/A"},"1077-27-6",{"$error":"#N/A"},"OC(=O)CCCC[C@H]1CCSS1",false,"cp_cat","AGBQKNBQESQNJD-UHFFFAOYSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","OC(=O)CCCCC1SSCC1","AGBQKNBQESQNJD-ZETCQYMHSA-N","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1","OC(=O)CCCC[C@@H]1SSCC1","C8H14O2S2",0,"206.043521148","207.0507976","229.032742228","224.077346706","205.036244696",265.057374064,2.072,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97940",{"$error":"#N/A"},"CITATEPINE",{"$error":"#N/A"},"65509-66-2",{"$error":"#N/A"},"CN1CCC2=C(CC1)c3cc(ccc3Sc4ccccc24)C#N",false,"cp_cat","AGBTZJDOBMDLPR-UHFFFAOYSA-N","InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3","N#Cc1ccc2c(c1)C1=C(CCN(CC1)C)c1c(S2)cccc1","AGBTZJDOBMDLPR-UHFFFAOYSA-N","InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3","N#Cc1ccc2c(c1)C1=C(CCN(CC1)C)c1c(S2)cccc1","C20H18N2S1",0,"318.119069326","319.126345778","341.108290406","336.152894884","317.111792874",377.132922242,3.795,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["93500",{"$error":"#N/A"},"Triisobutyl citrate",{"$error":"#N/A"},"63133-75-5",{"$error":"#N/A"},"CC(C)COC(=O)CC(O)(CC(=O)OCC(C)C)C(=O)OCC(C)C",false,"kemimarket;reach_annex_iii","AGBVGLJAIGBYAD-UHFFFAOYSA-N","InChI=1S/C18H32O7/c1-12(2)9-23-15(19)7-18(22,17(21)25-11-14(5)6)8-16(20)24-10-13(3)4/h12-14,22H,7-11H2,1-6H3","CC(COC(=O)C(CC(=O)OCC(C)C)(CC(=O)OCC(C)C)O)C","AGBVGLJAIGBYAD-UHFFFAOYSA-N","InChI=1S/C18H32O7/c1-12(2)9-23-15(19)7-18(22,17(21)25-11-14(5)6)8-16(20)24-10-13(3)4/h12-14,22H,7-11H2,1-6H3","CC(COC(=O)C(CC(=O)OCC(C)C)(CC(=O)OCC(C)C)O)C","C18H32O7",0,"360.214803364","361.222079816","383.204024444","378.248628922","359.207526912",419.22865628,1.95,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34923",{"$error":"#N/A"},"Sodium 2-phenylethylene-1-sulphonate",{"$error":"#N/A"},"2039-44-3",{"$error":"#N/A"},"[Na+].[O-][S](=O)(=O)\\C=C\\c1ccccc1",false,"reach_annex_iii","AGBXYHCHUYARJY-UHFFFAOYSA-N","InChI=1S/C8H8O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10,11)","OS(=O)(=O)C=Cc1ccccc1","AGBXYHCHUYARJY-UHFFFAOYSA-N","InChI=1S/C8H8O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10,11)","OS(=O)(=O)C=Cc1ccccc1","C8H8O3S1",0,"184.019414846","185.026691298","207.008635926","202.053240404","183.012138394",243.033267762,1.218,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["143998","144828","N-{2-[(4-methoxybenzyl)(pyridin-2-yl)amino]ethyl}-N-methylformamide","PYR_300.1709_10.6|Pyrilamine formamide","NOCAS_891578",{"$error":"#N/A"},"COC1=CC=C(CN(CCN(C)C=O)C2=NC=CC=C2)C=C1;COc1ccc(CN(CCN(C)C=O)c2ccccn2)cc1",false,"massbankeusp;norman","AGBYYCMLOLWSPS-UHFFFAOYSA-N","InChI=1S/C17H21N3O2/c1-19(14-21)11-12-20(17-5-3-4-10-18-17)13-15-6-8-16(22-2)9-7-15/h3-10,14H,11-13H2,1-2H3","O=CN(CCN(c1ccccn1)Cc1ccc(cc1)OC)C","AGBYYCMLOLWSPS-UHFFFAOYSA-N","InChI=1S/C17H21N3O2/c1-19(14-21)11-12-20(17-5-3-4-10-18-17)13-15-6-8-16(22-2)9-7-15/h3-10,14H,11-13H2,1-2H3","O=CN(CCN(c1ccccn1)Cc1ccc(cc1)OC)C","C17H21N3O2",0,"299.163376942","300.170653394","322.152598022","317.1972025","298.15610049",358.177229858,2.738,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136708",{"$error":"#N/A"},"(5-methoxy-1-methylenepentyl)cyclohexane","(5-Methoxy-1-methylenepentyl)cyclohexane","93892-52-5",{"$error":"#N/A"},"COCCCCC(=C)C1CCCCC1",false,"kemimarket;reach_annex_iii","AGBZDYNQIZQHHY-UHFFFAOYSA-N","InChI=1S/C13H24O/c1-12(8-6-7-11-14-2)13-9-4-3-5-10-13/h13H,1,3-11H2,2H3","COCCCCC(=C)C1CCCCC1","AGBZDYNQIZQHHY-UHFFFAOYSA-N","InChI=1S/C13H24O/c1-12(8-6-7-11-14-2)13-9-4-3-5-10-13/h13H,1,3-11H2,2H3","COCCCCC(=C)C1CCCCC1","C13H24O1",0,"196.182715388","197.18999184","219.171936468","214.216540946","195.175438936",255.196568304,4.539,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6435",{"$error":"#N/A"},"2,2'-[ethane-1,2-diylbis(oxy)]bisethyl dinitrate","Triethylene glycol dinitrate","111-22-8",{"$error":"#N/A"},"[O-][N+](=O)OCCOCCOCCO[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AGCQZYRSTIRJFM-UHFFFAOYSA-N","InChI=1S/C6H12N2O8/c9-7(10)15-5-3-13-1-2-14-4-6-16-8(11)12/h1-6H2","[O-][N+](=O)OCCOCCOCCO[N+](=O)[O-]","AGCQZYRSTIRJFM-UHFFFAOYSA-N","InChI=1S/C6H12N2O8/c9-7(10)15-5-3-13-1-2-14-4-6-16-8(11)12/h1-6H2","[O-][N+](=O)OCCOCCOCCO[N+](=O)[O-]","C6H12N2O8",0,"240.059365364","241.066641816","263.048586444","258.093190922","239.052088912",299.07321828,0.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64284","144851","Phosphonic acid, (tridecafluorohexyl)-","C6-phosphonic","40143-76-8",{"$error":"#N/A"},"OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;FC(F)(C(F)(F)P(O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"frenchlist;normanpri;sfishfluoro;norman","AGCUFKNHQDVTAD-UHFFFAOYSA-N","InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)","FC(C(C(C(C(C(P(=O)(O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","AGCUFKNHQDVTAD-UHFFFAOYSA-N","InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)","FC(C(C(C(C(C(P(=O)(O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C6H2F13O3P1",0,"399.953397014","400.960673466","422.942618094","417.987222572","398.946120562",458.96724993,4.155,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35444",{"$error":"#N/A"},"Hexyl nitrate","Nitric acid, hexyl ester","20633-11-8",{"$error":"#N/A"},"CCCCCCO[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AGDYNDJUZRMYRG-UHFFFAOYSA-N","InChI=1S/C6H13NO3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3","CCCCCCO[N+](=O)[O-]","AGDYNDJUZRMYRG-UHFFFAOYSA-N","InChI=1S/C6H13NO3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3","CCCCCCO[N+](=O)[O-]","C6H13N1O3",0,"147.089543286","148.096819738","170.078764366","165.123368844","146.082266834",206.103396202,2.941,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137024","137025","3-((2-Amino-1H-purin-6-yl)thio)propionic acid","3-[(2-amino-1H-purin-6-yl)thio]propionic acid","93919-44-9",{"$error":"#N/A"},"NC1=NC2=C(NC=N2)C(SCCC(O)=O)=N1;Nc1nc(SCCC(O)=O)c2[nH]cnc2n1",false,"kemimarket;reach_annex_iii","AGEPYGNRWZRUOT-UHFFFAOYSA-N","InChI=1S/C8H9N5O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)","OC(=O)CCSc1nc(N)nc2c1[nH]cn2","AGEPYGNRWZRUOT-UHFFFAOYSA-N","InChI=1S/C8H9N5O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)","OC(=O)CCSc1nc(N)nc2c1[nH]cn2","C8H9N5O2S1",0,"239.047695308","240.05497176","262.036916388","257.081520866","238.040418856",298.061548224,-0.0310000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106117","106118","1,3,5-Triazine-2,4,6-tris(2-hydroxyethyl)tris(methacrylate)","1,3,5-triazine-2,4,6-triyltri-2,1-ethanediyl trimethacrylate","68845-21-6",{"$error":"#N/A"},"CC(=C)C(=O)OCCC1=NC(CCOC(=O)C(C)=C)=NC(CCOC(=O)C(C)=C)=N1;CC(=C)C(=O)OCCc1nc(CCOC(=O)C(C)=C)nc(CCOC(=O)C(C)=C)n1",false,"kemimarket;reach_annex_iii","AGEXUCKZTAUZJM-UHFFFAOYSA-N","InChI=1S/C21H27N3O6/c1-13(2)19(25)28-10-7-16-22-17(8-11-29-20(26)14(3)4)24-18(23-16)9-12-30-21(27)15(5)6/h1,3,5,7-12H2,2,4,6H3","O=C(C(=C)C)OCCc1nc(CCOC(=O)C(=C)C)nc(n1)CCOC(=O)C(=C)C","AGEXUCKZTAUZJM-UHFFFAOYSA-N","InChI=1S/C21H27N3O6/c1-13(2)19(25)28-10-7-16-22-17(8-11-29-20(26)14(3)4)24-18(23-16)9-12-30-21(27)15(5)6/h1,3,5,7-12H2,2,4,6H3","O=C(C(=C)C)OCCc1nc(CCOC(=O)C(=C)C)nc(n1)CCOC(=O)C(=C)C","C21H27N3O6",0,"417.189985614","418.197262066","440.179206694","435.223811172","416.182709162",476.20383853,0.846,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115","116;49324","alpha-Bromotoluene","Benzyl bromide;?-bromotoluene;Bromotoluene","100-39-0","28807-97-8","BrCC1=CC=CC=C1;BrCc1ccccc1",false,"nioshicsc;stoffident;tox21sl;t3db;norman;cp_cat;reach_annex_iii","AGEZXYOZHKGVCM-UHFFFAOYSA-N","InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","BrCc1ccccc1","AGEZXYOZHKGVCM-UHFFFAOYSA-N","InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","BrCc1ccccc1","C7H7Br1",0,"169.973113124","170.980389576","192.962334204","188.006938682","168.965836672",228.98696604,2.823,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; manufacturing = 2; chemical = 1; industrial_manufacturing_ACToRUseDB = 1","SPIN NACE = 2; ACToR UseDB = 1; SPIN UC62 = 1"]
["141502",{"$error":"#N/A"},"5-bromouridine",{"$error":"#N/A"},"957-75-5",{"$error":"#N/A"},"OCC1OC(C(O)C1O)N2C=C(Br)C(=O)NC2=O",false,"reach_annex_iii","AGFIRQJZCNVMCW-UHFFFAOYSA-N","InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)","OCC1OC(C(C1O)O)n1cc(Br)c(=O)[nH]c1=O","AGFIRQJZCNVMCW-UHFFFAOYSA-N","InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)","OCC1OC(C(C1O)O)n1cc(Br)c(=O)[nH]c1=O","C9H11Br1N2O6",0,"321.980048992","322.987325444","344.969270072","340.01387455","320.97277254",380.993901908,-0.623000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36527",{"$error":"#N/A"},"Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, monohydrochloride (S)-","Nicotine met 11-325;Nicotine met 4-176;Nicotine met 6-180;Nicotine met 21-485;Nicotine met 8-194;Nicotine met 7-192;Nicotine met 15-354;Nicotine met 12-326;Nicotine met 10-258;Nicotine met 9-196;Nicotine met 17-357;Nicotine met 20-468;Nicotine met 18-396;Nicotine met 13-337;Nicotine met 16-355;Nicotine met 14-339;Nicotine met 24-517;Nicotine met 23-515;Nicotine met 22-487;Nicotine met 19-419;Nicotine met 3-166;Nicotine met 2-164","21361-93-3",{"$error":"#N/A"},"N1(C3C(C(C(C(O3)C(O)=O)O)O)OS(=O)(O)=O)(C(c2cnccc2)CCC1)(Cl)C",false,"norman","AGFNSKCBDIZKNV-UHFFFAOYSA-N","InChI=1S/C16H23ClN2O9S/c1-19(17,7-3-5-10(19)9-4-2-6-18-8-9)15-13(28-29(24,25)26)11(20)12(21)14(27-15)16(22)23/h2,4,6,8,10-15,20-21H,3,5,7H2,1H3,(H,22,23)(H,24,25,26)","OC(=O)C1OC(C(C(C1O)O)OS(=O)(=O)O)N1(C)(Cl)CCCC1c1cccnc1","AGFNSKCBDIZKNV-UHFFFAOYSA-N","InChI=1S/C16H23ClN2O9S/c1-19(17,7-3-5-10(19)9-4-2-6-18-8-9)15-13(28-29(24,25)26)11(20)12(21)14(27-15)16(22)23/h2,4,6,8,10-15,20-21H,3,5,7H2,1H3,(H,22,23)(H,24,25,26)","OC(=O)C1OC(C(C(C1O)O)OS(=O)(=O)O)N1(C)(Cl)CCCC1c1cccnc1","C16H23Cl1N2O9S1",0,"454.081278776","455.088555228","477.070499856","472.115104334","453.074002324",513.095131692,-1.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100162","100163;100164","potassium decafluoro(pentafluoroethyl)cyclohexanesulphonate","Potassium decafluoro(pentafluoroethyl)cyclohexanesulphonate;Cyclohexanesulfonic acid, decafluoro(pentafluoroethyl)-, potassium salt (1:1);Cyclohexanesulfonic acid, decafluoro(pentafluoroethyl)-, potassium salt (TSCA, DSL, AICS)","67584-42-3",{"$error":"#N/A"},"[K+].[O-][S](=O)(=O)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F;[K+].[O-]S(=O)(=O)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F;[K+].C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(S(=O)(=O)[O-])C(C(F)(F)F)(F)F",false,"reach_annex_iii;cp_cat;pfastrier;sfishfluoro;norman","AGFWEBMALSMQMX-UHFFFAOYSA-N","InChI=1S/C8HF15O3S/c9-2(10)1(27(24,25)26,4(13,14)8(21,22)23)3(11,12)6(17,18)7(19,20)5(2,15)16/h(H,24,25,26)","FC(C(C1(S(=O)(=O)O)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F","AGFWEBMALSMQMX-UHFFFAOYSA-N","InChI=1S/C8HF15O3S/c9-2(10)1(27(24,25)26,4(13,14)8(21,22)23)3(11,12)6(17,18)7(19,20)5(2,15)16/h(H,24,25,26)","FC(C(C1(S(=O)(=O)O)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F","C8H1F15O3S1",0,"461.940687622","462.947964074","484.929908702","479.97451318","460.93341117",520.954540538,5.445,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68478","68479","p-Xylene-alpha-thiol","p-xylene-a-thiol","4498-99-1",{"$error":"#N/A"},"CC1=CC=C(CS)C=C1;Cc1ccc(CS)cc1",false,"kemimarket;reach_annex_iii","AGFYZLVFPSGUIX-UHFFFAOYSA-N","InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3","SCc1ccc(cc1)C","AGFYZLVFPSGUIX-UHFFFAOYSA-N","InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3","SCc1ccc(cc1)C","C8H10S1",0,"138.05032105","139.057597502","161.03954213","156.084146608","137.043044598",197.064173966,2.829,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101380",{"$error":"#N/A"},"Disodium 8-[(4-acetamidophenyl)azo]-5-[(4-amino-6-sulphonatonaphthyl)azo]naphthalene-2-sulphonate",{"$error":"#N/A"},"67906-51-8",{"$error":"#N/A"},"[Na+].[Na+].CC(=O)Nc1ccc(cc1)N=Nc2ccc(N=Nc3ccc(N)c4cc(ccc34)[S]([O-])(=O)=O)c5ccc(cc25)[S]([O-])(=O)=O",false,"reach_annex_iii","AGGFWWHWLSNVEU-UHFFFAOYSA-N","InChI=1S/C28H22N6O7S2/c1-16(35)30-17-2-4-18(5-3-17)31-32-28-13-12-27(22-9-7-20(15-24(22)28)43(39,40)41)34-33-26-11-10-25(29)23-14-19(42(36,37)38)6-8-21(23)26/h2-15H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41)","CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N","AGGFWWHWLSNVEU-UHFFFAOYSA-N","InChI=1S/C28H22N6O7S2/c1-16(35)30-17-2-4-18(5-3-17)31-32-28-13-12-27(22-9-7-20(15-24(22)28)43(39,40)41)34-33-26-11-10-25(29)23-14-19(42(36,37)38)6-8-21(23)26/h2-15H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41)","CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N","C28H22N6O7S2",0,"618.099138564","619.106415016","641.088359644","636.132964122","617.091862112",677.11299148,4.415,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11671","11672;79675","Sulphoacetic acid","Acetic acid, sulfo-;Disodium sulphonatoacetate;DISODIUM SULFOACETATE ","123-43-3","5462-60-2","OC(=O)C[S](O)(=O)=O;OC(=O)CS(O)(=O)=O;[Na+].OC(=O)C[S](O)(=O)=O",false,"reach_annex_iii;kemimarket;cosing","AGGIJOLULBJGTQ-UHFFFAOYSA-N","InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)","OC(=O)CS(=O)(=O)O","AGGIJOLULBJGTQ-UHFFFAOYSA-N","InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)","OC(=O)CS(=O)(=O)O","C2H4O5S1",0,"139.977943958","140.98522041","162.967165038","158.011769516","138.970667506",198.991796874,-1.72,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37902","37903","2,5-Dichloro-1,3-dinitrobenzene","2,5-dichloro-1,3-dinitrobenzene","2213-82-3",{"$error":"#N/A"},"[O-][N+](=O)C1=CC(Cl)=CC(=C1Cl)[N+]([O-])=O;[O-][N+](=O)c1cc(Cl)cc(c1Cl)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AGGUKALRPKAKSM-UHFFFAOYSA-N","InChI=1S/C6H2Cl2N2O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H","Clc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl","AGGUKALRPKAKSM-UHFFFAOYSA-N","InChI=1S/C6H2Cl2N2O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H","Clc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl","C6H2Cl2N2O4",0,"235.939161984","236.946438436","258.928383064","253.972987542","234.931885532",294.9530149,3.05,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139999",{"$error":"#N/A"},"1,3-dimethylbutyl cyclopentanecarboxylate",{"$error":"#N/A"},"94231-51-3",{"$error":"#N/A"},"CC(C)CC(C)OC(=O)C1CCCC1",false,"reach_annex_iii","AGGULZKSGBOSKI-UHFFFAOYSA-N","InChI=1S/C12H22O2/c1-9(2)8-10(3)14-12(13)11-6-4-5-7-11/h9-11H,4-8H2,1-3H3","CC(OC(=O)C1CCCC1)CC(C)C","AGGULZKSGBOSKI-UHFFFAOYSA-N","InChI=1S/C12H22O2/c1-9(2)8-10(3)14-12(13)11-6-4-5-7-11/h9-11H,4-8H2,1-3H3","CC(OC(=O)C1CCCC1)CC(C)C","C12H22O2",0,"198.161979944","199.169256396","221.151201024","216.195805502","197.154703492",257.17583286,3.903,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114914",{"$error":"#N/A"},"Androst-1-en-3-one, 17-[(1-methoxycyclohexyl)oxy]-, (5.alpha., 17.beta.)- (9CI)",{"$error":"#N/A"},"7483-09-2",{"$error":"#N/A"},"COC1(CCCCC1)O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C",false,"cp_cat","AGGYYWICUTUTCC-UHFFFAOYSA-N","InChI=1S/C26H40O3/c1-24-15-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)16-12-22(20)24)29-26(28-3)13-5-4-6-14-26/h11,15,18,20-23H,4-10,12-14,16-17H2,1-3H3","COC1(CCCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)C=CC(=O)C2","AGGYYWICUTUTCC-NMTVEPIMSA-N","InChI=1S/C26H40O3/c1-24-15-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)16-12-22(20)24)29-26(28-3)13-5-4-6-14-26/h11,15,18,20-23H,4-10,12-14,16-17H2,1-3H3/t18-,20-,21-,22-,23-,24-,25-/m0/s1","COC1(CCCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)C2","C26H40O3",0,"400.29774514","401.305021592","423.28696622","418.331570698","399.290468688",459.311598056,6.474,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["64333","64334;64335","Ticrynafen","tienilic acid;Tienilic acid","40180-04-9",{"$error":"#N/A"},"OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=CS1;OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl;OC(=O)COc1ccc(c(Cl)c1Cl)C(=O)c2sccc2",false,"kemimarket;stoffident;tox21sl;norman;reach_annex_iii;cp_cat","AGHANLSBXUWXTB-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)","OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1","AGHANLSBXUWXTB-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)","OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1","C13H8Cl2O4S1",0,"329.952034886","330.959311338","352.941255966","347.985860444","328.944758434",388.965887802,3.179,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 8; antihypertensive = 1; discontinued = 1; diuretic = 1; drug_ACToRUseDB = 1; uricosuric = 1","ACToR Assays and Lists = 5; Drugbank = 3; ACToR UseDB = 1"]
["133565",{"$error":"#N/A"},"3-Oxohexanoic acid glyceride","Glycerides, palm-oil mono- and di-, hydrogenated, 3-oxohexanoates","91052-72-1",{"$error":"#N/A"},"OCC(O)COC(=O)CC(=O)CCC",false,"efsa","AGHCATLQZLZHHD-UHFFFAOYSA-N","InChI=1S/C9H16O5/c1-2-3-7(11)4-9(13)14-6-8(12)5-10/h8,10,12H,2-6H2,1H3","CCCC(=O)CC(=O)OCC(CO)O","AGHCATLQZLZHHD-UHFFFAOYSA-N","InChI=1S/C9H16O5/c1-2-3-7(11)4-9(13)14-6-8(12)5-10/h8,10,12H,2-6H2,1H3","CCCC(=O)CC(=O)OCC(CO)O","C9H16O5",0,"204.099773612","205.107050064","227.088994692","222.13359917","203.09249716",263.113626528,-0.272,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117239",{"$error":"#N/A"},"1-tetradecylquinolinium bromide",{"$error":"#N/A"},"77101-52-1",{"$error":"#N/A"},"[Br-].CCCCCCCCCCCCCC[n+]1cccc2ccccc12",false,"reach_annex_iii","AGHLELVZEQGXJC-UHFFFAOYSA-N","InChI=1S/C23H36N/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-24-21-16-18-22-17-13-14-19-23(22)24/h13-14,16-19,21H,2-12,15,20H2,1H3/q+1","CCCCCCCCCCCCCC[n+]1cccc2c1cccc2","AGHLELVZEQGXJC-UHFFFAOYSA-N","InChI=1S/C23H36N/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-24-21-16-18-22-17-13-14-19-23(22)24/h13-14,16-19,21H,2-12,15,20H2,1H3/q+1","CCCCCCCCCCCCCC[n+]1cccc2c1cccc2","C23H36N1",1,"326.284775162","327.292051614","349.273996242","344.31860072","325.27749871",385.298628078,10.636,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135484",{"$error":"#N/A"},"[1S-(1a,3ß,5ß,7a)]-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane",{"$error":"#N/A"},"936-91-4",{"$error":"#N/A"},"CC1(C)[C@@H]2C[C@H]3O[C@@]3(C)C[C@H]12",false,"reach_annex_iii","AGHSZSJVJPSERC-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3","CC12OC2CC2C(C1)C2(C)C","AGHSZSJVJPSERC-JIOCBJNQSA-N","InChI=1S/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1","C[C@]12O[C@@H]2C[C@@H]2[C@H](C1)C2(C)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.744,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36305","38211;58562","(1a,3ß,5ß,7a)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane","3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane;(1a,3a,5a,7a)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane","21218-11-1","2225-98-1;35671-18-2","CC1(C)C2CC3OC3(C)CC12",false,"reach_annex_iii","AGHSZSJVJPSERC-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3","CC12OC2CC2C(C1)C2(C)C","AGHSZSJVJPSERC-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3","CC12OC2CC2C(C1)C2(C)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.744,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["105363",{"$error":"#N/A"},"Fatty acids, C8-18 and C18-unsatd., Me esters, dis",{"$error":"#N/A"},"68604-39-7",{"$error":"#N/A"},"COC(=O)C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C",false,"oecd_hpv","AGHWLRVHEXUTPZ-UHFFFAOYSA-N","InChI=1S/C15H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-13H,1,14H2,2H3","C=CC=CC=CC=CC=CC=CCC(=O)OC","AGHWLRVHEXUTPZ-ISFAVVKVSA-N","InChI=1S/C15H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-13H,1,14H2,2H3/b5-4+,7-6+,9-8+,11-10+,13-12+","C=C/C=C/C=C/C=C/C=C/C=C/CC(=O)OC","C15H18O2",0,"230.130679816","231.137956268","253.119900896","248.164505374","229.123403364",289.144532732,4.356,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91521","91522","Benzenamine, 4-methyl-N-phenyl-","N-phenyl-p-toluidine","620-84-8",{"$error":"#N/A"},"CC1=CC=C(NC2=CC=CC=C2)C=C1;Cc1ccc(Nc2ccccc2)cc1",false,"kemimarket;reach_annex_iii","AGHYMXKKEXDUTA-UHFFFAOYSA-N","InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3","Cc1ccc(cc1)Nc1ccccc1","AGHYMXKKEXDUTA-UHFFFAOYSA-N","InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3","Cc1ccc(cc1)Nc1ccccc1","C13H13N1",0,"183.104799426","184.112075878","206.094020506","201.138624984","182.097522974",242.118652342,3.671,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["94441",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"6358-61-8",{"$error":"#N/A"},"CN1C(=O)C(=Cc2cc(C)n(c2C)c3cccc(c3)[N+]([O-])=O)C(=O)N(C)C1=S",false,"reach_annex_iii","AGIMKCSWOGGFKY-UHFFFAOYSA-N","InChI=1S/C19H18N4O4S/c1-11-8-13(9-16-17(24)20(3)19(28)21(4)18(16)25)12(2)22(11)14-6-5-7-15(10-14)23(26)27/h5-10H,1-4H3","S=C1N(C)C(=O)C(=Cc2cc(n(c2C)c2cccc(c2)[N+](=O)[O-])C)C(=O)N1C","AGIMKCSWOGGFKY-UHFFFAOYSA-N","InChI=1S/C19H18N4O4S/c1-11-8-13(9-16-17(24)20(3)19(28)21(4)18(16)25)12(2)22(11)14-6-5-7-15(10-14)23(26)27/h5-10H,1-4H3","S=C1N(C)C(=O)C(=Cc2cc(n(c2C)c2cccc(c2)[N+](=O)[O-])C)C(=O)N1C","C19H18N4O4S1",0,"398.104875826","399.112152278","421.094096906","416.138701384","397.097599374",457.118728742,2.176,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61361",{"$error":"#N/A"},"Perfluoromethoxyperfluoropropionic acid","Propionic acid, 2,2,3,3-tetrafluoro-3-(trifluoromethoxy)-","377-73-1",{"$error":"#N/A"},"OC(=O)C(F)(F)C(F)(F)OC(F)(F)F",false,"stoffident;norman","AGIMOOYNBDLMJV-UHFFFAOYSA-N","InChI=1S/C4HF7O3/c5-2(6,1(12)13)3(7,8)14-4(9,10)11/h(H,12,13)","OC(=O)C(C(OC(F)(F)F)(F)F)(F)F","AGIMOOYNBDLMJV-UHFFFAOYSA-N","InChI=1S/C4HF7O3/c5-2(6,1(12)13)3(7,8)14-4(9,10)11/h(H,12,13)","OC(=O)C(C(OC(F)(F)F)(F)F)(F)F","C4H1F7O3",0,"229.981391292","230.988667744","252.970612372","248.01521685","228.97411484",288.995244208,1.845,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16690","16691","1,2,4-Trimethoxybenzene","1,2,4-trimethoxybenzene","135-77-3",{"$error":"#N/A"},"COC1=CC=C(OC)C(OC)=C1;COc1ccc(OC)c(OC)c1",false,"kemimarket;tox21sl;toxcast;reach_annex_iii;cp_cat","AGIQIOSHSMJYJP-UHFFFAOYSA-N","InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3","COc1ccc(c(c1)OC)OC","AGIQIOSHSMJYJP-UHFFFAOYSA-N","InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3","COc1ccc(c(c1)OC)OC","C9H12O3",0,"168.078644244","169.085920696","191.067865324","186.112469802","167.071367792",227.09249716,1.499,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 3; biochemical = 1; biocide = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["22851","22852","2-methoxyethylmercury acetate","Methoxyethelmercuric acetate;Methoxyethylmercury acetate","151-38-2",{"$error":"#N/A"},"COCC[Hg]OC(C)=O",false,"nemilist;cp_cat;t3db","AGJBKFAPBKOEGA-UHFFFAOYSA-M","InChI=1S/C3H7O.C2H4O2.Hg/c1-3-4-2;1-2(3)4;/h1,3H2,2H3;1H3,(H,3,4);/q;;+1/p-1","COCC[Hg]OC(=O)C","AGJBKFAPBKOEGA-UHFFFAOYSA-M","InChI=1S/C3H7O.C2H4O2.Hg/c1-3-4-2;1-2(3)4;/h1,3H2,2H3;1H3,(H,3,4);/q;;+1/p-1","COCC[Hg]OC(=O)C","C5H10Hg1O3",0,"320.03363718","321.040913632","343.02285826","338.067462738","319.026360728",379.047490096,0.546," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"automotive = 4; pesticide = 2; active_ingredient = 1; industrial_manufacturing_ACToRUseDB = 1","ACToR Assays and Lists = 6; ACToR UseDB = 1"]
["27693","27694;27695;79953;79954","[Name confidential or not available]","cycloadiphenine;Drofenine;Drofenine hydrochloride","1679-76-1","548-66-3","[H+].[Cl-].CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2;CCN(CC)CCOC(=O)C(C1CCCCC1)C1=CC=CC=C1;CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1;Cl.CCN(CC)CCOC(=O)C(C1CCCCC1)C1=CC=CC=C1",false,"reach_annex_iii;cp_cat;kemimarket;stoffident;norman","AGJBLWCLQCKRJP-UHFFFAOYSA-N","InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3","CCN(CCOC(=O)C(c1ccccc1)C1CCCCC1)CC","AGJBLWCLQCKRJP-UHFFFAOYSA-N","InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3","CCN(CCOC(=O)C(c1ccccc1)C1CCCCC1)CC","C20H31N1O2",0,"317.235479242","318.242755694","340.224700322","335.2693048","316.22820279",376.249332158,5.127,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["47948","47949","Benzene, 1,4-bis(1-isocyanato-1-methylethyl)-","1,4-bis(1-isocyanato-1-methylethyl)benzene","2778-41-8",{"$error":"#N/A"},"CC(C)(N=C=O)C1=CC=C(C=C1)C(C)(C)N=C=O;CC(C)(N=C=O)c1ccc(cc1)C(C)(C)N=C=O",false,"kemimarket;reach_annex_iii","AGJCSCSSMFRMFQ-UHFFFAOYSA-N","InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-5-7-12(8-6-11)14(3,4)16-10-18/h5-8H,1-4H3","O=C=NC(c1ccc(cc1)C(N=C=O)(C)C)(C)C","AGJCSCSSMFRMFQ-UHFFFAOYSA-N","InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-5-7-12(8-6-11)14(3,4)16-10-18/h5-8H,1-4H3","O=C=NC(c1ccc(cc1)C(N=C=O)(C)C)(C)C","C14H16N2O2",0,"244.121177772","245.128454224","267.110398852","262.15500333","243.11390132",303.135030688,6.11,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103749",{"$error":"#N/A"},"Fungichromin","Pentamycin;Lagosin","6834-98-6",{"$error":"#N/A"},"CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)/C(=C/C=C/C=C/C=C/C=C/[C@H](O)[C@@H](C)OC1=O)C",false,"reach_annex_iii","AGJUUQSLGVCRQA-UHFFFAOYSA-N","InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3","CCCCCC(C1C(O)CC(O)CC(O)CC(O)CC(O)CC(O)C(O)C(O)C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O","AGJUUQSLGVCRQA-GVHMLLRNSA-N","InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1","CCCCC[C@H]([C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)C(=CC=CC=CC=CC=C[C@@H]([C@H](OC1=O)C)O)C)O\t|c:22,t:14,16,18,20|","C35H58O12",0,"670.392827296","671.400103748","693.382048376","688.426652854","669.385550844",729.406680212,2.402,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103750",{"$error":"#N/A"},"Fungichromin","Pentamycin;Lagosin","6834-98-6",{"$error":"#N/A"},"CCCCC[C@@H](O)C1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC(O)C(O)C(O)\\C(C)=C\\C=C\\C=C\\C=C\\C=C\\[C@@H](O)C(C)OC1=O",false,"itnantibiotic","AGJUUQSLGVCRQA-UHFFFAOYSA-N","InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3","CCCCCC(C1C(O)CC(O)CC(O)CC(O)CC(O)CC(O)C(O)C(O)C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O","AGJUUQSLGVCRQA-OCTCBIRJSA-N","InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/t23?,24-,25+,26-,27+,28+,29+,30-,31?,32?,33?,34?/m0/s1","CCCCC[C@H](C1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC(O)C(O)C(O)C(=CC=CC=CC=CC=C[C@H](C(OC1=O)C)O)C)O\t|c:22,t:14,16,18,20|","C35H58O12",0,"670.392827296","671.400103748","693.382048376","688.426652854","669.385550844",729.406680212,2.402,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103751",{"$error":"#N/A"},"Fungichromin","Pentamycin;Lagosin","6834-98-6",{"$error":"#N/A"},"CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(/C(=C/C=C/C=C/C=C/C=C/C(C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O",false,"norman","AGJUUQSLGVCRQA-UHFFFAOYSA-N","InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3","CCCCCC(C1C(O)CC(O)CC(O)CC(O)CC(O)CC(O)C(O)C(O)C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O","AGJUUQSLGVCRQA-UHFFFAOYSA-N","InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3","CCCCCC(C1C(O)CC(O)CC(O)CC(O)CC(O)CC(O)C(O)C(O)C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O\t|c:23,t:15,17,19,21|","C35H58O12",0,"670.392827296","671.400103748","693.382048376","688.426652854","669.385550844",729.406680212,2.402,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41178","142656","1-ethyl-2-((1-ethyl-1,2-dihydro-2-quinolylidene)methyl)quinolinium chloride","1-ethyl-2-[(1-ethyl-2(1H)-quinolylidene)methyl]quinolinium iodide","2402-42-8","977-96-8","[Cl-].CCN1C(C=Cc2ccccc12)=Cc3ccc4ccccc4[n+]3CC;[I-].CCN1C(C=Cc2ccccc12)=Cc3ccc4ccccc4[n+]3CC",false,"reach_annex_iii","AGJZCWVTGOVGBS-UHFFFAOYSA-N","InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1","CC[n+]1c(ccc2c1cccc2)C=c1ccc2c(n1CC)cccc2","AGJZCWVTGOVGBS-UHFFFAOYSA-N","InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1","CC[n+]1c(ccc2c1cccc2)C=c1ccc2c(n1CC)cccc2","C23H23N2",1,"327.186123756","328.193400208","350.175344836","345.219949314","326.178847304",386.199976672,7.213,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["131290","131291;131292","Peroxide, bis(4-methylbenzoyl)","bis(4-methylbenzoyl)peroxide","895-85-2",{"$error":"#N/A"},"CC1=CC=C(C=C1)C(=O)OOC(=O)C1=CC=C(C)C=C1;Cc1ccc(cc1)C(=O)OOC(=O)c1ccc(C)cc1;Cc1ccc(cc1)C(=O)OOC(=O)c2ccc(C)cc2",false,"kemimarket;stoffident;norman;cp_cat","AGKBXKFWMQLFGZ-UHFFFAOYSA-N","InChI=1S/C16H14O4/c1-11-3-7-13(8-4-11)15(17)19-20-16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3","O=C(c1ccc(cc1)C)OOC(=O)c1ccc(cc1)C","AGKBXKFWMQLFGZ-UHFFFAOYSA-N","InChI=1S/C16H14O4/c1-11-3-7-13(8-4-11)15(17)19-20-16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3","O=C(c1ccc(cc1)C)OOC(=O)c1ccc(cc1)C","C16H14O4",0,"270.089208928","271.09648538","293.078430008","288.123034486","269.081932476",329.103061844,4.194,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"crosslinker = 3","crosslinker = 1; curing agent = 1; hardener = 1","food_contact = 1","ACToR Assays and Lists = 1"]
["55505","55506","Ethyl 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate",{"$error":"#N/A"},"33369-30-1",{"$error":"#N/A"},"CCOC(=O)CC1=CC(C)=C(N1C)C(=O)C1=CC=C(Cl)C=C1;CCOC(=O)Cc1cc(C)c(n1C)C(=O)c2ccc(Cl)cc2",false,"kemimarket;reach_annex_iii","AGKFMUXEONTGAH-UHFFFAOYSA-N","InChI=1S/C17H18ClNO3/c1-4-22-15(20)10-14-9-11(2)16(19(14)3)17(21)12-5-7-13(18)8-6-12/h5-9H,4,10H2,1-3H3","CCOC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C","AGKFMUXEONTGAH-UHFFFAOYSA-N","InChI=1S/C17H18ClNO3/c1-4-22-15(20)10-14-9-11(2)16(19(14)3)17(21)12-5-7-13(18)8-6-12/h5-9H,4,10H2,1-3H3","CCOC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C","C17H18Cl1N1O3",0,"319.097521156","320.104797608","342.086742236","337.131346714","318.090244704",378.111374072,3.674,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10438",{"$error":"#N/A"},"2-amino-N-2-naphthylacetamide monohydrochloride",{"$error":"#N/A"},"1208-12-4",{"$error":"#N/A"},"[H+].[Cl-].NCC(=O)Nc1ccc2ccccc2c1",false,"reach_annex_iii","AGKGUZNUTMWZTB-UHFFFAOYSA-N","InChI=1S/C12H12N2O/c13-8-12(15)14-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8,13H2,(H,14,15)","NCC(=O)Nc1ccc2c(c1)cccc2","AGKGUZNUTMWZTB-UHFFFAOYSA-N","InChI=1S/C12H12N2O/c13-8-12(15)14-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8,13H2,(H,14,15)","NCC(=O)Nc1ccc2c(c1)cccc2","C12H12N2O1",0,"200.094963024","201.102239476","223.084184104","218.128788582","199.087686572",259.10881594,1.438,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36827",{"$error":"#N/A"},"2-[2-[2-(oxiranylmethoxy)ethoxy]ethyl]spiro[1,3-dioxane-5,3'-[7]oxabicyclo[4.1.0]heptane]",{"$error":"#N/A"},"2155-38-6",{"$error":"#N/A"},"C(COCC1CO1)OCCC2OCC3(CCC4OC4C3)CO2",false,"reach_annex_iii","AGKSHJVVKNWHOO-UHFFFAOYSA-N","InChI=1S/C16H26O6/c1-3-16(7-14-13(1)22-14)10-20-15(21-11-16)2-4-17-5-6-18-8-12-9-19-12/h12-15H,1-11H2","C(OCC1CO1)COCCC1OCC2(CO1)CCC1C(C2)O1","AGKSHJVVKNWHOO-UHFFFAOYSA-N","InChI=1S/C16H26O6/c1-3-16(7-14-13(1)22-14)10-20-15(21-11-16)2-4-17-5-6-18-8-12-9-19-12/h12-15H,1-11H2","C(OCC1CO1)COCCC1OCC2(CO1)CCC1C(C2)O1","C16H26O6",0,"314.172938552","315.180215004","337.162159632","332.20676411","313.1656621",373.186791468,0.151,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129531","129532;129533","Imibenconazole","1H-1,2,4-Triazole-1-ethanimidothioic acid, N-(2,4-dichlorophenyl)-, S-[(4-chlorophenyl)methyl] ester","86598-92-7",{"$error":"#N/A"},"ClC1=CC=C(CSC(CN2C=NC=N2)=NC2=C(Cl)C=C(Cl)C=C2)C=C1;Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1;Clc1ccc(CSC(Cn2cncn2)=Nc3ccc(Cl)cc3Cl)cc1",false,"kemimarket;stoffident;ujibade;norman;reach_annex_iii;cp_cat","AGKSTYPVMZODRV-UHFFFAOYSA-N","InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2","Clc1ccc(cc1)CSC(=Nc1ccc(cc1Cl)Cl)Cn1cncn1","AGKSTYPVMZODRV-UHFFFAOYSA-N","InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2","Clc1ccc(cc1)CSC(=Nc1ccc(cc1Cl)Cl)Cn1cncn1","C17H13Cl3N4S1",0,"409.992650316","410.999926768","432.981871396","428.026475874","408.985373864",469.006503232,4.872,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 5; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 6; ACToR UseDB = 1"]
["128898","128899","4-Dibenzylamino-3-ethoxyaniline","4-dibenzylamino-3-ethoxyaniline","85896-10-2",{"$error":"#N/A"},"CCOC1=C(C=CC(N)=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1;CCOc1cc(N)ccc1N(Cc2ccccc2)Cc3ccccc3",false,"kemimarket;reach_annex_iii","AGKXGFQHIDJYGP-UHFFFAOYSA-N","InChI=1S/C22H24N2O/c1-2-25-22-15-20(23)13-14-21(22)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17,23H2,1H3","CCOc1cc(N)ccc1N(Cc1ccccc1)Cc1ccccc1","AGKXGFQHIDJYGP-UHFFFAOYSA-N","InChI=1S/C22H24N2O/c1-2-25-22-15-20(23)13-14-21(22)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17,23H2,1H3","CCOc1cc(N)ccc1N(Cc1ccccc1)Cc1ccccc1","C22H24N2O1",0,"332.188863408","333.19613986","355.178084488","350.222688966","331.181586956",391.202716324,5.172,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139715","139716;139717;139726","4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18, 19,19,19-tritriacontafluoro-2-hydroxynodecyl dihydrogen phosphate (EINECS)","4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluoro-2-hydroxynonadecyl dihydrogen phosphate;POLYFLGSID_881171;POLYFLGSID_881176;Diammonium 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluoro-2-hydroxynonadecyl phosphate","94200-44-9","94200-49-4","C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)CO[P](O)(O)=O;OC(CO[P](O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;[NH4+].[NH4+].OC(COP([O-])([O-])=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"norman;reach_annex_iii;pfastrier;sfishfluoro","AGKXMXVIKUJGIA-UHFFFAOYSA-N","InChI=1S/C19H8F33O5P/c20-4(21,1-3(53)2-57-58(54,55)56)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)52/h3,53H,1-2H2,(H2,54,55,56)","OC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COP(=O)(O)O","AGKXMXVIKUJGIA-UHFFFAOYSA-N","InChI=1S/C19H8F33O5P/c20-4(21,1-3(53)2-57-58(54,55)56)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)52/h3,53H,1-2H2,(H2,54,55,56)","OC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COP(=O)(O)O","C19H8F33O5P1",0,"973.958240446","974.965516898","996.947461526","991.992066004","972.950963994",1032.972093362,12.598,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36922","36923",".beta.-Alanine, N-ethyl-N-phenyl-, methyl ester","Methyl N-ethyl-N-phenyl-ß-alaninate","21608-06-0",{"$error":"#N/A"},"CCN(CCC(=O)OC)C1=CC=CC=C1;CCN(CCC(=O)OC)c1ccccc1",false,"kemimarket;reach_annex_iii","AGKYCLGMYBHGSV-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3","CCN(c1ccccc1)CCC(=O)OC","AGKYCLGMYBHGSV-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3","CCN(c1ccccc1)CCC(=O)OC","C12H17N1O2",0,"207.125928794","208.133205246","230.115149874","225.159754352","206.118652342",266.13978171,2.515,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136829",{"$error":"#N/A"},"Isooctanesulfonamide, heptadecafluoro-N,N-bis(2-hydroxyethyl)-","heptadecafluoro-N,N-bis(2-hydroxyethyl)isooctanesulphonamide (EINECS)","93894-66-7",{"$error":"#N/A"},"OCCN(CCO)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F",false,"norman","AGKZAFDQVNHYRO-UHFFFAOYSA-N","InChI=1S/C12H10F17NO4S/c13-5(10(22,23)24,11(25,26)27)6(14,15)7(16,17)8(18,19)9(20,21)12(28,29)35(33,34)30(1-3-31)2-4-32/h31-32H,1-4H2","OCCN(S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCO","AGKZAFDQVNHYRO-UHFFFAOYSA-N","InChI=1S/C12H10F17NO4S/c13-5(10(22,23)24,11(25,26)27)6(14,15)7(16,17)8(18,19)9(20,21)12(28,29)35(33,34)30(1-3-31)2-4-32/h31-32H,1-4H2","OCCN(S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCO","C12H10F17N1O4S1",0,"587.00590794","588.013184392","609.99512902","605.039733498","585.998631488",646.019760856,5.545,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53035",{"$error":"#N/A"},"N-methyl-N-(1,1,2,2-tetrafluoroethyl)benzenesulphonamide",{"$error":"#N/A"},"31375-11-8",{"$error":"#N/A"},"CN(C(F)(F)C(F)F)[S](=O)(=O)c1ccccc1",false,"reach_annex_iii","AGLGUWZOXRWJKP-UHFFFAOYSA-N","InChI=1S/C9H9F4NO2S/c1-14(9(12,13)8(10)11)17(15,16)7-5-3-2-4-6-7/h2-6,8H,1H3","FC(C(N(S(=O)(=O)c1ccccc1)C)(F)F)F","AGLGUWZOXRWJKP-UHFFFAOYSA-N","InChI=1S/C9H9F4NO2S/c1-14(9(12,13)8(10)11)17(15,16)7-5-3-2-4-6-7/h2-6,8H,1H3","FC(C(N(S(=O)(=O)c1ccccc1)C)(F)F)F","C9H9F4N1O2S1",0,"271.029012068","272.03628852","294.018233148","289.062837626","270.021735616",330.042864984,2.727,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44189",{"$error":"#N/A"},"2-methoxyethyl (9Z,12Z)-octadeca-9,12-dienoate",{"$error":"#N/A"},"25525-75-1",{"$error":"#N/A"},"CCCCC/C=C\\C\\C=C/CCCCCCCC(=O)OCCOC",false,"reach_annex_iii","AGMHUAMNZCJLBA-UHFFFAOYSA-N","InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3","CCCCCC=CCC=CCCCCCCCC(=O)OCCOC","AGMHUAMNZCJLBA-NQLNTKRDSA-N","InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-","CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCOC","C21H38O3",0,"338.282095076","339.289371528","361.271316156","356.315920634","337.274818624",397.295947992,7.996,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41987",{"$error":"#N/A"},"Ethyl pent-2-en-1-oate","ethyl pent-2-en-1-oate;Ethyl pent-2-enoate","2445-93-4",{"$error":"#N/A"},"CCOC(=O)\\C=C\\CC",false,"reach_annex_iii;cp_cat","AGMKVZDPATUSMS-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3","CCC=CC(=O)OCC","AGMKVZDPATUSMS-AATRIKPKSA-N","InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3/b6-5+","CC/C=C/C(=O)OCC","C7H12O2",0,"128.083729624","129.091006076","151.072950704","146.117555182","127.076453172",187.09758254,1.944,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41988",{"$error":"#N/A"},"Ethyl pent-2-en-1-oate","ethyl pent-2-en-1-oate;Ethyl pent-2-enoate","2445-93-4",{"$error":"#N/A"},"CCOC(=O)C=CCC",false,"efsa","AGMKVZDPATUSMS-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3","CCC=CC(=O)OCC","AGMKVZDPATUSMS-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3","CCC=CC(=O)OCC","C7H12O2",0,"128.083729624","129.091006076","151.072950704","146.117555182","127.076453172",187.09758254,1.944,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112919","112920","Quinethazone",{"$error":"#N/A"},"73-49-4",{"$error":"#N/A"},"CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O;CCC1NC(=O)c2cc(c(Cl)cc2N1)[S](N)(=O)=O",false,"kemimarket;tox21sl;reach_annex_iii;cp_cat","AGMMTXLNIQSRCG-UHFFFAOYSA-N","InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)","CCC1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl","AGMMTXLNIQSRCG-UHFFFAOYSA-N","InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)","CCC1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl","C10H12Cl1N3O3S1",0,"289.028789714","290.036066166","312.018010794","307.062615272","288.021513262",348.04264263,0.899,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 7; antihypertensive = 1; discontinued = 1; diuretic = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 5; Drugbank = 2; ACToR UseDB = 1"]
["137661",{"$error":"#N/A"},"5,7-dichloro-2-(5-chloro-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one",{"$error":"#N/A"},"93981-76-1",{"$error":"#N/A"},"Clc1ccc2NC(\\C(=O)c2c1)=C/3Nc4c(Cl)cc(Cl)cc4C3=O",false,"reach_annex_iii","AGMRWGOKKANEOY-UHFFFAOYSA-N","InChI=1S/C16H7Cl3N2O2/c17-6-1-2-11-8(3-6)15(22)13(20-11)14-16(23)9-4-7(18)5-10(19)12(9)21-14/h1-5,14,21H","Clc1ccc2c(c1)C(=O)C(=N2)C1Nc2c(C1=O)cc(cc2Cl)Cl","AGMRWGOKKANEOY-UHFFFAOYSA-N","InChI=1S/C16H7Cl3N2O2/c17-6-1-2-11-8(3-6)15(22)13(20-11)14-16(23)9-4-7(18)5-10(19)12(9)21-14/h1-5,14,21H","Clc1ccc2c(c1)C(=O)C(=N2)C1Nc2c(C1=O)cc(cc2Cl)Cl","C16H7Cl3N2O2",0,"363.957310614","364.964587066","386.946531694","381.991136172","362.950034162",422.97116353,3.778,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14541",{"$error":"#N/A"},"desethylphosphamidon",{"$error":"#N/A"},"13171-22-7",{"$error":"#N/A"},"CO[P](=O)(OC)OCCNC(=O)\\C=C(/C)Cl",false,"cp_cat","AGMRZPQLAUDHCO-UHFFFAOYSA-N","InChI=1S/C8H15ClNO5P/c1-7(9)6-8(11)10-4-5-15-16(12,13-2)14-3/h6H,4-5H2,1-3H3,(H,10,11)","COP(=O)(OCCNC(=O)C=C(Cl)C)OC","AGMRZPQLAUDHCO-VOTSOKGWSA-N","InChI=1S/C8H15ClNO5P/c1-7(9)6-8(11)10-4-5-15-16(12,13-2)14-3/h6H,4-5H2,1-3H3,(H,10,11)/b7-6+","COP(=O)(OCCNC(=O)/C=C(/Cl)\\C)OC","C8H15Cl1N1O5P1",0,"271.03763679","272.044913242","294.02685787","289.071462348","270.030360338",330.051489706,-0.338,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144791",{"$error":"#N/A"},"Cephamycin A",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CO/C(=C\\c1ccc(cc1)OS(=O)(=O)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC2)C(=O)O",false,"norman","AGMXVTRKEHGDRH-UHFFFAOYSA-N","InChI=1S/C25H29N3O14S2/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)","COC(=Cc1ccc(cc1)OS(=O)(=O)O)C(=O)OCC1=C(C(=O)O)N2C(SC1)C(C2=O)(OC)NC(=O)CCCC(C(=O)O)N","AGMXVTRKEHGDRH-MYWSHXOVSA-N","InChI=1S/C25H29N3O14S2/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)/b17-10-/t16-,24-,25+/m1/s1","CO/C(=C\\c1ccc(cc1)OS(=O)(=O)O)/C(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@](C2=O)(OC)NC(=O)CCC[C@H](C(=O)O)N","C25H29N3O14S2",0,"659.109094098","660.11637055","682.098315178","677.142919656","658.101817646",718.122947014,-4.094,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90176",{"$error":"#N/A"},"(R)-3-aminobutan-1-ol","3-aminobutan-1-ol","61477-40-5",{"$error":"#N/A"},"C[C@@H](N)CCO",false,"stoffident","AGMZSYQMSHMXLT-UHFFFAOYSA-N","InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3","CC(CCO)N","AGMZSYQMSHMXLT-SCSAIBSYSA-N","InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1","C[C@H](CCO)N","C4H11N1O1",0,"89.084063982","90.091340434","112.073285062","107.11788954","88.07678753",148.097916898,-0.457,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90177",{"$error":"#N/A"},"(R)-3-aminobutan-1-ol","3-aminobutan-1-ol","61477-40-5",{"$error":"#N/A"},"CC(N)CCO",false,"norman","AGMZSYQMSHMXLT-UHFFFAOYSA-N","InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3","CC(CCO)N","AGMZSYQMSHMXLT-UHFFFAOYSA-N","InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3","CC(CCO)N","C4H11N1O1",0,"89.084063982","90.091340434","112.073285062","107.11788954","88.07678753",148.097916898,-0.457,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["17235",{"$error":"#N/A"},"2,6-dimethylphenyl 4-hydroxybenzenesulfonate",{"$error":"#N/A"},"1364731-90-7",{"$error":"#N/A"},"Cc1cccc(C)c1OS(=O)(=O)c1ccc(O)cc1",false,"norman","AGNCPLAEUFOQPN-UHFFFAOYSA-N","InChI=1S/C14H14O4S/c1-10-4-3-5-11(2)14(10)18-19(16,17)13-8-6-12(15)7-9-13/h3-9,15H,1-2H3","Cc1cccc(c1OS(=O)(=O)c1ccc(cc1)O)C","AGNCPLAEUFOQPN-UHFFFAOYSA-N","InChI=1S/C14H14O4S/c1-10-4-3-5-11(2)14(10)18-19(16,17)13-8-6-12(15)7-9-13/h3-9,15H,1-2H3","Cc1cccc(c1OS(=O)(=O)c1ccc(cc1)O)C","C14H14O4S1",0,"278.061279658","279.06855611","301.050500738","296.095105216","277.054003206",337.075132574,2.196,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14854","14855","4-Phenylbutylamine","4-phenylbutylamine","13214-66-9",{"$error":"#N/A"},"NCCCCC1=CC=CC=C1;NCCCCc1ccccc1",false,"kemimarket;reach_annex_iii","AGNFWIZBEATIAK-UHFFFAOYSA-N","InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2","NCCCCc1ccccc1","AGNFWIZBEATIAK-UHFFFAOYSA-N","InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2","NCCCCc1ccccc1","C10H15N1",0,"149.12044949","150.127725942","172.10967057","167.154275048","148.113173038",208.134302406,2.229,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["31458",{"$error":"#N/A"},"CLOTIOXONE",{"$error":"#N/A"},"1856-34-4",{"$error":"#N/A"},"ClC(Cl)(Cl)SN1N=C(OC1=O)c2ccccc2",false,"cp_cat","AGNRWZQXNQBVQZ-UHFFFAOYSA-N","InChI=1S/C9H5Cl3N2O2S/c10-9(11,12)17-14-8(15)16-7(13-14)6-4-2-1-3-5-6/h1-5H","ClC(Sn1nc(oc1=O)c1ccccc1)(Cl)Cl","AGNRWZQXNQBVQZ-UHFFFAOYSA-N","InChI=1S/C9H5Cl3N2O2S/c10-9(11,12)17-14-8(15)16-7(13-14)6-4-2-1-3-5-6/h1-5H","ClC(Sn1nc(oc1=O)c1ccccc1)(Cl)Cl","C9H5Cl3N2O2S1",0,"309.91373128","310.921007732","332.90295236","327.947556838","308.906454828",368.927584196,4.439,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81896",{"$error":"#N/A"},"POLYGLYCERIN-3","triglycerol","56090-54-1",{"$error":"#N/A"},"OCC(O)COCC(O)COCC(O)CO",false,"norman;cosing;cp_cat","AGNTUZCMJBTHOG-UHFFFAOYSA-N","InChI=1S/C9H20O7/c10-1-7(12)3-15-5-9(14)6-16-4-8(13)2-11/h7-14H,1-6H2","OCC(COCC(COCC(CO)O)O)O","AGNTUZCMJBTHOG-UHFFFAOYSA-N","InChI=1S/C9H20O7/c10-1-7(12)3-15-5-9(14)6-16-4-8(13)2-11/h7-14H,1-6H2","OCC(COCC(COCC(CO)O)O)O","C9H20O7",0,"240.12090298","241.128179432","263.11012406","258.154728538","239.113626528",299.134755896,-3.604,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"humectant = 1","humectant = 1","cleaning_washing = 2; consumer_use = 2; cosmetics = 2; personal_care = 2; dishwashing = 1; laundry = 1; manufacturing = 1; personal_care_ACToRUseDB = 1; process_regulator = 1; soap = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 4; ACToR Assays and Lists = 2; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["103869",{"$error":"#N/A"},"4-methyl-2-octyl-1,3-dioxolane",{"$error":"#N/A"},"68391-39-9",{"$error":"#N/A"},"CCCCCCCCC1OCC(C)O1",false,"reach_annex_iii;cp_cat","AGNUIQKIUPCFET-UHFFFAOYSA-N","InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3","CCCCCCCCC1OCC(O1)C","AGNUIQKIUPCFET-UHFFFAOYSA-N","InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3","CCCCCCCCC1OCC(O1)C","C12H24O2",0,"200.177630008","201.18490646","223.166851088","218.211455566","199.170353556",259.191482924,4.449,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["100875",{"$error":"#N/A"},"3,7-diamino-2-methoxyphenoxazin-5-ium chloride",{"$error":"#N/A"},"67827-66-1",{"$error":"#N/A"},"[Cl-].COc1cc2nc3ccc(N)cc3[o+]c2cc1N",false,"reach_annex_iii;cp_cat","AGNVRDJSQZWARR-UHFFFAOYSA-N","InChI=1S/C13H12N3O2/c1-17-11-6-10-13(5-8(11)15)18-12-4-7(14)2-3-9(12)16-10/h2-6H,14-15H2,1H3/q+1","COc1cc2nc3ccc(cc3[o+]c2cc1N)N","AGNVRDJSQZWARR-UHFFFAOYSA-N","InChI=1S/C13H12N3O2/c1-17-11-6-10-13(5-8(11)15)18-12-4-7(14)2-3-9(12)16-10/h2-6H,14-15H2,1H3/q+1","COc1cc2nc3ccc(cc3[o+]c2cc1N)N","C13H12N3O2",1,"242.092951654","243.100228106","265.082172734","260.126777212","241.085675202",301.10680457,1.859,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50218","50219","Ethanol, 2,2'-[[3-methyl-4-[[2-(methylsulfonyl)-4-nitrophenyl]azo]phenyl]imino]bis-, diacetate (ester)","2,2'-[[4-[[2-(methylsulphonyl)-4-nitrophenyl]azo]-m-tolyl]imino]bisethyl diacetate","29426-52-6",{"$error":"#N/A"},"CC(=O)OCCN(CCOC(C)=O)C1=CC=C(N=NC2=C(C=C(C=C2)[N+]([O-])=O)S(C)(=O)=O)C(C)=C1;CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc(cc2[S](C)(=O)=O)[N+]([O-])=O)c(C)c1",false,"kemimarket;reach_annex_iii","AGNWOVTXIOJMKI-UHFFFAOYSA-N","InChI=1S/C22H26N4O8S/c1-15-13-18(25(9-11-33-16(2)27)10-12-34-17(3)28)5-7-20(15)23-24-21-8-6-19(26(29)30)14-22(21)35(4,31)32/h5-8,13-14H,9-12H2,1-4H3","CC(=O)OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1S(=O)(=O)C)[N+](=O)[O-])CCOC(=O)C","AGNWOVTXIOJMKI-UHFFFAOYSA-N","InChI=1S/C22H26N4O8S/c1-15-13-18(25(9-11-33-16(2)27)10-12-34-17(3)28)5-7-20(15)23-24-21-8-6-19(26(29)30)14-22(21)35(4,31)32/h5-8,13-14H,9-12H2,1-4H3","CC(=O)OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1S(=O)(=O)C)[N+](=O)[O-])CCOC(=O)C","C22H26N4O8S1",0,"506.147134562","507.154411014","529.136355642","524.18096012","505.13985811",565.160987478,4.05,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["126642",{"$error":"#N/A"},"tert-Butyl (((1,1-dimethylethoxy)carbonyl)oxy)carbamate","tert-butyl [[(1,1-dimethylethoxy)carbonyl]oxy]carbamate","85006-25-3",{"$error":"#N/A"},"CC(C)(C)OC(=O)NOC(=O)OC(C)(C)C",false,"kemimarket;reach_annex_iii","AGOSGCWATIJZHQ-UHFFFAOYSA-N","InChI=1S/C10H19NO5/c1-9(2,3)14-7(12)11-16-8(13)15-10(4,5)6/h1-6H3,(H,11,12)","O=C(OC(C)(C)C)ONC(=O)OC(C)(C)C","AGOSGCWATIJZHQ-UHFFFAOYSA-N","InChI=1S/C10H19NO5/c1-9(2,3)14-7(12)11-16-8(13)15-10(4,5)6/h1-6H3,(H,11,12)","O=C(OC(C)(C)C)ONC(=O)OC(C)(C)C","C10H19N1O5",0,"233.126322718","234.13359917","256.115543798","251.160148276","232.119046266",292.140175634,2.679,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44868",{"$error":"#N/A"},"2-[(2-methoxyphenoxy)carbonyl]phenyl nicotinate",{"$error":"#N/A"},"25923-90-4",{"$error":"#N/A"},"COc1ccccc1OC(=O)c2ccccc2OC(=O)c3cccnc3",false,"reach_annex_iii","AGOSKLDLMXRQQO-UHFFFAOYSA-N","InChI=1S/C20H15NO5/c1-24-17-10-4-5-11-18(17)26-20(23)15-8-2-3-9-16(15)25-19(22)14-7-6-12-21-13-14/h2-13H,1H3","COc1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1","AGOSKLDLMXRQQO-UHFFFAOYSA-N","InChI=1S/C20H15NO5/c1-24-17-10-4-5-11-18(17)26-20(23)15-8-2-3-9-16(15)25-19(22)14-7-6-12-21-13-14/h2-13H,1H3","COc1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1","C20H15N1O5",0,"349.09502259","350.102299042","372.08424367","367.128848148","348.087746138",408.108875506,3.421,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68411",{"$error":"#N/A"},"Pyrylium, 2,4,6-triphenyl-, tetrafluoroborate(1-)",{"$error":"#N/A"},"448-61-3",{"$error":"#N/A"},"F[B-](F)(F)F.C1=CC=C(C=C1)C1=CC(=[O+]C(=C1)C1=CC=CC=C1)C1=CC=CC=C1",false,"kemimarket","AGOUUEWPLMNUJL-UHFFFAOYSA-N","InChI=1S/C23H17O/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20/h1-17H/q+1","c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1","AGOUUEWPLMNUJL-UHFFFAOYSA-N","InChI=1S/C23H17O/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20/h1-17H/q+1","c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1","C23H17O1",1,"309.127940164","310.135216616","332.117161244","327.161765722","308.120663712",368.14179308,7.94,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121265",{"$error":"#N/A"},"Clarithromycin",{"$error":"#N/A"},"81103-11-9",{"$error":"#N/A"},"CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC",false,"norman","AGOYDEPGAOXOCK-UHFFFAOYSA-N","InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3","CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC","AGOYDEPGAOXOCK-AVDMLEEESA-N","InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1","CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C(O2)C)O)[C@H](C)[C@@H](OC2OC(C)CC(C2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC","C38H69N1O13",0,"747.476891278","748.48416773","770.466112358","765.510716836","746.469614826",806.490744194,1.66,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121263","121264","Clarithromycin",{"$error":"#N/A"},"81103-11-9",{"$error":"#N/A"},"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC;CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC",false,"itnantibiotic;kemimarket;massbankref;mzclouddb;nemilist;normanct15;normanpri;oehha;stoffident;swisspharma;tox21sl;ujibade;cp_cat","AGOYDEPGAOXOCK-UHFFFAOYSA-N","InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3","CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC","AGOYDEPGAOXOCK-KCBOHYOISA-N","InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC","C38H69N1O13",0,"747.476891278","748.48416773","770.466112358","765.510716836","746.469614826",806.490744194,1.66,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 20; detected = 2; drinking_water_contaminant = 2; food = 2; macrolide = 2; antibiotic = 1; antihiv = 1; discontinued = 1; drug_ACToRUseDB = 1; protein_synthesis_inhibitor = 1","ACToR Assays and Lists = 18; Drugbank = 4; ACToR UseDB = 1"]
["121361",{"$error":"#N/A"},"seglitide",{"$error":"#N/A"},"81377-02-8",{"$error":"#N/A"},"CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)N=C)C(=O)N[C@@H](Cc4ccccc4)C=O",false,"cp_cat","AGPBDTZFIQXTPB-UHFFFAOYSA-N","InChI=1S/C44H56N8O7/c1-27(2)39(44(59)48-32(26-53)22-29-12-6-5-7-13-29)52-41(56)36(16-10-11-21-45)49-43(58)38(24-31-25-47-35-15-9-8-14-34(31)35)51-42(57)37(50-40(55)28(3)46-4)23-30-17-19-33(54)20-18-30/h5-9,12-15,17-20,25-28,32,36-39,47,54H,4,10-11,16,21-24,45H2,1-3H3,(H,48,59)(H,49,58)(H,50,55)(H,51,57)(H,52,56)","NCCCCC(C(=O)NC(C(=O)NC(Cc1ccccc1)C=O)C(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(N=C)C)Cc1ccc(cc1)O","AGPBDTZFIQXTPB-LPVZYQQFSA-N","InChI=1S/C44H56N8O7/c1-27(2)39(44(59)48-32(26-53)22-29-12-6-5-7-13-29)52-41(56)36(16-10-11-21-45)49-43(58)38(24-31-25-47-35-15-9-8-14-34(31)35)51-42(57)37(50-40(55)28(3)46-4)23-30-17-19-33(54)20-18-30/h5-9,12-15,17-20,25-28,32,36-39,47,54H,4,10-11,16,21-24,45H2,1-3H3,(H,48,59)(H,49,58)(H,50,55)(H,51,57)(H,52,56)/t28-,32-,36-,37-,38+,39-/m0/s1","NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C=O)C(C)C)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](N=C)C)Cc1ccc(cc1)O","C44H56N8O7",0,"808.427196212","809.434472664","831.416417292","826.46102177","807.41991976",867.441049128,3.37,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["53733",{"$error":"#N/A"},"D-Isoleucine","D-isoleucine","319-78-8",{"$error":"#N/A"},"CCC(C)[C@@H](N)C(O)=O",false,"kemimarket","AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C(C(=O)O)N)C","AGPKZVBTJJNPAG-BRJRFNKRSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m1/s1","CCC([C@H](C(=O)O)N)C","C6H13N1O2",0,"131.094628666","132.101905118","154.083849746","149.128454224","130.087352214",190.108481582,-1.6,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22807","68076","Allo-D-isoleucine","DL-allo-isoleucine;DL-Isoleucine;D,L-Isoleucine","1509-35-9","443-79-8","CC[C@H](C)[C@@H](N)C(O)=O",false,"reach_annex_iii;cp_cat","AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C(C(=O)O)N)C","AGPKZVBTJJNPAG-CRCLSJGQSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1","CC[C@@H]([C@H](C(=O)O)N)C","C6H13N1O2",0,"131.094628666","132.101905118","154.083849746","149.128454224","130.087352214",190.108481582,-1.6,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22806","53734;68077;68078","L-Alloisoleucine","Allo-L-isoleucine;D-Isoleucine;D-isoleucine;DL-allo-isoleucine;DL-Isoleucine;D,L-Isoleucine","1509-34-8","319-78-8;443-79-8","CCC(C)C(N)C(O)=O;NC(C(O)=O)C(C)CC",false,"reach_annex_iii;kemimarket;mzclouddb;efsa","AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C(C(=O)O)N)C","AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C(C(=O)O)N)C","C6H13N1O2",0,"131.094628666","132.101905118","154.083849746","149.128454224","130.087352214",190.108481582,-1.6,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22805",{"$error":"#N/A"},"L-Alloisoleucine","Allo-L-isoleucine","1509-34-8",{"$error":"#N/A"},"CC[C@@H](C)[C@H](N)C(O)=O",false,"kemimarket;swisspharma","AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C(C(=O)O)N)C","AGPKZVBTJJNPAG-UHNVWZDZSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1","CC[C@H]([C@@H](C(=O)O)N)C","C6H13N1O2",0,"131.094628666","132.101905118","154.083849746","149.128454224","130.087352214",190.108481582,-1.6,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112909","112910;112911","L-Isoleucine","Isoleucine;L-isoleucine","73-32-5",{"$error":"#N/A"},"[H][C@](C)(CC)[C@]([H])(N)C(O)=O;CC[C@H](C)[C@@H](C(=O)O)N;CC[C@H](C)[C@H](N)C(O)=O",false,"t3db;efsa;eucosmetics;kemimarket;mzclouddb;stoffident;norman;reach_annex_iii;cp_cat","AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C(C(=O)O)N)C","AGPKZVBTJJNPAG-WHFBIAKZSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","CC[C@@H]([C@@H](C(=O)O)N)C","C6H13N1O2",0,"131.094628666","132.101905118","154.083849746","149.128454224","130.087352214",190.108481582,-1.6,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"hair conditioner = 7","antistatic = 2; hairconditioning = 2; skinconditioning = 2; flavorant = 1","drug = 7; cigarettes = 4; food_additive = 3; consumer_use_ACToRUseDB = 2; dietary_supplement = 2; food_additive_ACToRUseDB = 2; food_contact = 2; human_metabolite = 2; active_ingredient = 1; drug_ACToRUseDB = 1; essential_amino_acid = 1; flavor = 1; inactive_ingredient = 1; pesticide = 1","ACToR Assays and Lists = 16; ACToR UseDB = 5; Drugbank = 3"]
["89850","89851","4-(Phenylmethyl)-1,1'-biphenyl","4-(phenylmethyl)-1,1'-biphenyl","613-42-3",{"$error":"#N/A"},"C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1;C(c1ccccc1)c2ccc(cc2)c3ccccc3",false,"kemimarket;reach_annex_iii","AGPLQTQFIZBOLI-UHFFFAOYSA-N","InChI=1S/C19H16/c1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)18-9-5-2-6-10-18/h1-14H,15H2","c1ccc(cc1)Cc1ccc(cc1)c1ccccc1","AGPLQTQFIZBOLI-UHFFFAOYSA-N","InChI=1S/C19H16/c1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)18-9-5-2-6-10-18/h1-14H,15H2","c1ccc(cc1)Cc1ccc(cc1)c1ccccc1","C19H16",0,"244.125200512","245.132476964","267.114421592","262.15902607","243.11792406",303.139053428,5.928,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25356",{"$error":"#N/A"},"5'-acetyl-2',3'-isopropylenadenosine",{"$error":"#N/A"},"15888-38-7",{"$error":"#N/A"},"CC(=O)OCC1OC(C2OC(C)(C)OC12)n3cnc4c(N)ncnc34",false,"reach_annex_iii","AGPPMENETHBDES-UHFFFAOYSA-N","InChI=1S/C15H19N5O5/c1-7(21)22-4-8-10-11(25-15(2,3)24-10)14(23-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14H,4H2,1-3H3,(H2,16,17,18)","CC(=O)OCC1OC(C2C1OC(O2)(C)C)n1cnc2c1ncnc2N","AGPPMENETHBDES-UHFFFAOYSA-N","InChI=1S/C15H19N5O5/c1-7(21)22-4-8-10-11(25-15(2,3)24-10)14(23-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14H,4H2,1-3H3,(H2,16,17,18)","CC(=O)OCC1OC(C2C1OC(O2)(C)C)n1cnc2c1ncnc2N","C15H19N5O5",0,"349.138618758","350.14589521","372.127839838","367.172444316","348.131342306",408.152471674,0.307,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123113","123114","1,3,6-Trichlorodibenzofuran","1 , 3 , 6-trichlorodibenzofuran","83704-39-6",{"$error":"#N/A"},"ClC1=CC(Cl)=C2C(OC3=C(Cl)C=CC=C23)=C1;Clc1cc(Cl)c2c(oc3c(Cl)cccc23)c1",false,"t3db;tedx2","AGPTXRLVBIRYLV-UHFFFAOYSA-N","InChI=1S/C12H5Cl3O/c13-6-4-9(15)11-7-2-1-3-8(14)12(7)16-10(11)5-6/h1-5H","Clc1cc(Cl)c2c(c1)oc1c2cccc1Cl","AGPTXRLVBIRYLV-UHFFFAOYSA-N","InChI=1S/C12H5Cl3O/c13-6-4-9(15)11-7-2-1-3-8(14)12(7)16-10(11)5-6/h1-5H","Clc1cc(Cl)c2c(c1)oc1c2cccc1Cl","C12H5Cl3O1",0,"269.94059791","270.947874362","292.92981899","287.974423468","268.933321458",328.954450826,5.287,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144036","144673","2,4,6-trichloro-3-{2-[(1H-imidazole-1-carbonyl)(propyl)amino]ethoxy}phenyl hydrogen sulfate","PRZ_M469","NOCAS_891616",{"$error":"#N/A"},"CCCN(CCOC1=C(Cl)C=C(Cl)C(OS(O)(=O)=O)=C1Cl)C(=O)N1C=CN=C1",false,"massbankeusp;norman","AGQNYUSTLRWZPV-UHFFFAOYSA-N","InChI=1S/C15H16Cl3N3O6S/c1-2-4-20(15(22)21-5-3-19-9-21)6-7-26-13-10(16)8-11(17)14(12(13)18)27-28(23,24)25/h3,5,8-9H,2,4,6-7H2,1H3,(H,23,24,25)","CCCN(C(=O)n1ccnc1)CCOc1c(Cl)cc(c(c1Cl)OS(=O)(=O)O)Cl","AGQNYUSTLRWZPV-UHFFFAOYSA-N","InChI=1S/C15H16Cl3N3O6S/c1-2-4-20(15(22)21-5-3-19-9-21)6-7-26-13-10(16)8-11(17)14(12(13)18)27-28(23,24)25/h3,5,8-9H,2,4,6-7H2,1H3,(H,23,24,25)","CCCN(C(=O)n1ccnc1)CCOc1c(Cl)cc(c(c1Cl)OS(=O)(=O)O)Cl","C15H16Cl3N3O6S1",0,"470.982539122","471.989815574","493.971760202","489.01636468","469.97526267",529.996392038,1.237,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84113","84114","Isoxazole, 5-methyl-","5-methylisoxazole","5765-44-6",{"$error":"#N/A"},"CC1=CC=NO1;Cc1oncc1",false,"kemimarket;reach_annex_iii","AGQOIYCTCOEHGR-UHFFFAOYSA-N","InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3","Cc1ccno1","AGQOIYCTCOEHGR-UHFFFAOYSA-N","InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3","Cc1ccno1","C4H5N1O1",0,"83.03711379","84.044390242","106.02633487","101.070939348","82.029837338",142.050966706,0.98,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99101",{"$error":"#N/A"},"2-Methylquinoxaline 1,4-dioxide","2-methylquinoxaline 1,4-dioxide","6639-86-7",{"$error":"#N/A"},"CC1=C[N+](=O)c2ccccc2[N+]1=O",false,"reach_annex_iii","AGQSEIGTBQIVBF-UHFFFAOYSA-N","InChI=1S/C9H8N2O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3/q+2","Cc1c[n+](=O)c2c([n+]1=O)cccc2","AGQSEIGTBQIVBF-UHFFFAOYSA-N","InChI=1S/C9H8N2O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3/q+2","Cc1c[n+](=O)c2c([n+]1=O)cccc2","C9H8N2O2",2,"176.058577516","177.065853968","199.047798596","194.092403074","175.051301064",235.072430432,3.227,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43436",{"$error":"#N/A"},"N-N-bis(2-hydroxyethyl)formamide","N,N-Bis(2-hydroxyethyl)formamide","25209-66-9",{"$error":"#N/A"},"OCCN(CCO)C=O",false,"kemimarket;reach_annex_iii","AGQSGSYOSSBGLI-UHFFFAOYSA-N","InChI=1S/C5H11NO3/c7-3-1-6(5-9)2-4-8/h5,7-8H,1-4H2","OCCN(C=O)CCO","AGQSGSYOSSBGLI-UHFFFAOYSA-N","InChI=1S/C5H11NO3/c7-3-1-6(5-9)2-4-8/h5,7-8H,1-4H2","OCCN(C=O)CCO","C5H11N1O3",0,"133.073893222","134.081169674","156.063114302","151.10771878","132.06661677",192.087746138,-1.802,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["45209",{"$error":"#N/A"},"Sulfamoyl chloride, (1-methylethyl)-",{"$error":"#N/A"},"26118-67-2",{"$error":"#N/A"},"CC(C)NS(Cl)(=O)=O",false,"kemimarket","AGRDPCWQGGNEQL-UHFFFAOYSA-N","InChI=1S/C3H8ClNO2S/c1-3(2)5-8(4,6)7/h3,5H,1-2H3","CC(NS(=O)(=O)Cl)C","AGRDPCWQGGNEQL-UHFFFAOYSA-N","InChI=1S/C3H8ClNO2S/c1-3(2)5-8(4,6)7/h3,5H,1-2H3","CC(NS(=O)(=O)Cl)C","C3H8Cl1N1O2S1",0,"156.996426946","158.003703398","179.985648026","175.030252504","155.989150494",216.010279862,0.285,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99823",{"$error":"#N/A"},"2-allyl-2-ethylhex-3-enal",{"$error":"#N/A"},"67140-10-7",{"$error":"#N/A"},"CC/C=C/C(CC)(CC=C)C=O",false,"reach_annex_iii","AGRIFDATABVSAA-UHFFFAOYSA-N","InChI=1S/C11H18O/c1-4-7-9-11(6-3,10-12)8-5-2/h5,7,9-10H,2,4,6,8H2,1,3H3","C=CCC(C=CCC)(C=O)CC","AGRIFDATABVSAA-VQHVLOKHSA-N","InChI=1S/C11H18O/c1-4-7-9-11(6-3,10-12)8-5-2/h5,7,9-10H,2,4,6,8H2,1,3H3/b9-7+","C=CCC(/C=C/CC)(C=O)CC","C11H18O1",0,"166.135765196","167.143041648","189.124986276","184.169590754","165.128488744",225.149618112,4.232,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62156",{"$error":"#N/A"},"3-[(2,5-dihydro-2-methyl-3-furyl)thio]tetrahydro-2-methylfuran-3-thiol",{"$error":"#N/A"},"38325-24-5",{"$error":"#N/A"},"CC1OCC=C1SC2(S)CCOC2C",false,"reach_annex_iii","AGRIHDPBJMXWRQ-UHFFFAOYSA-N","InChI=1S/C10H16O2S2/c1-7-9(3-5-11-7)14-10(13)4-6-12-8(10)2/h3,7-8,13H,4-6H2,1-2H3","CC1OCC=C1SC1(S)CCOC1C","AGRIHDPBJMXWRQ-UHFFFAOYSA-N","InChI=1S/C10H16O2S2/c1-7-9(3-5-11-7)14-10(13)4-6-12-8(10)2/h3,7-8,13H,4-6H2,1-2H3","CC1OCC=C1SC1(S)CCOC1C","C10H16O2S2",0,"232.059171212","233.066447664","255.048392292","250.09299677","231.05189476",291.073024128,1.816,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["143745",{"$error":"#N/A"},"[(4-methylenecyclohexyl)methyl] hydrogen succinate",{"$error":"#N/A"},"99769-56-9",{"$error":"#N/A"},"OC(=O)CCC(=O)OC[CH]1CC[C](=[CH2])CC1",false,"reach_annex_iii","AGRYPKJDKAJCRL-UHFFFAOYSA-N","InChI=1S/C12H18O4/c1-9-2-4-10(5-3-9)8-16-12(15)7-6-11(13)14/h10H,1-8H2,(H,13,14)","O=C(CCC(=O)O)OCC1CCC(=C)CC1","AGRYPKJDKAJCRL-UHFFFAOYSA-N","InChI=1S/C12H18O4/c1-9-2-4-10(5-3-9)8-16-12(15)7-6-11(13)14/h10H,1-8H2,(H,13,14)","O=C(CCC(=O)O)OCC1CCC(=C)CC1","C12H18O4",0,"226.120509056","227.127785508","249.109730136","244.154334614","225.113232604",285.134361972,1.647,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107724",{"$error":"#N/A"},"2,2-Ethylmethylthiazolidine","[Name confidential or not available]","694-64-4",{"$error":"#N/A"},"CCC1(C)NCCS1",false,"norman","AGSHBVNPPGEAMB-UHFFFAOYSA-N","InChI=1S/C6H13NS/c1-3-6(2)7-4-5-8-6/h7H,3-5H2,1-2H3","CCC1(C)NCCS1","AGSHBVNPPGEAMB-UHFFFAOYSA-N","InChI=1S/C6H13NS/c1-3-6(2)7-4-5-8-6/h7H,3-5H2,1-2H3","CCC1(C)NCCS1","C6H13N1S1",0,"131.076870156","132.084146608","154.066091236","149.110695714","130.069593704",190.090723072,1.462,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56254",{"$error":"#N/A"},"5-Methyl-5-nonanol","5-METHYL-5-NONANOL","33933-78-7",{"$error":"#N/A"},"CCCCC(C)(O)CCCC",false,"kemimarket;reach_annex_iii","AGSIGVZAVLOKLP-UHFFFAOYSA-N","InChI=1S/C10H22O/c1-4-6-8-10(3,11)9-7-5-2/h11H,4-9H2,1-3H3","CCCCC(CCCC)(O)C","AGSIGVZAVLOKLP-UHFFFAOYSA-N","InChI=1S/C10H22O/c1-4-6-8-10(3,11)9-7-5-2/h11H,4-9H2,1-3H3","CCCCC(CCCC)(O)C","C10H22O1",0,"158.167065324","159.174341776","181.156286404","176.200890882","157.159788872",217.18091824,3.793,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29261","29262","Monodesmethyldiphenhydramine","Diphenhydramine, Desmethyl","17471-10-2",{"$error":"#N/A"},"CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1;CNCCOC(c1ccccc1)c1ccccc1",false,"stoffident;norman","AGSLYHYWLYGAOU-UHFFFAOYSA-N","InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3","CNCCOC(c1ccccc1)c1ccccc1","AGSLYHYWLYGAOU-UHFFFAOYSA-N","InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3","CNCCOC(c1ccccc1)c1ccccc1","C16H19N1O1",0,"241.146664238","242.15394069","264.135885318","259.180489796","240.139387786",300.160517154,2.919,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59586","59587","Tributyl(pentachlorophenoxy)stannane","Stannane, tributyl(pentachlorophenoxy)-","3644-38-0",{"$error":"#N/A"},"CCCC[Sn](|[O]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)(CCCC)CCCC;CCCC[Sn](CCCC)(CCCC)OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl",false,"reach_annex_iii;kemimarket","AGSMIWJKNRFJRL-UHFFFAOYSA-M","InChI=1S/C6HCl5O.3C4H9.Sn/c7-1-2(8)4(10)6(12)5(11)3(1)9;3*1-3-4-2;/h12H;3*1,3-4H2,2H3;/q;;;;+1/p-1","CCCC[Sn](Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)(CCCC)CCCC","AGSMIWJKNRFJRL-UHFFFAOYSA-M","InChI=1S/C6HCl5O.3C4H9.Sn/c7-1-2(8)4(10)6(12)5(11)3(1)9;3*1-3-4-2;/h12H;3*1,3-4H2,2H3;/q;;;;+1/p-1","CCCC[Sn](Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)(CCCC)CCCC","C18H27Cl5O1Sn1",0,"553.952648734","554.959925186","576.941869814","571.986474292","552.945372282",612.96650165,10.518," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22842","22843;35695;57848","3-aminopropiononitrile","3-Aminopropiononitrile;Aminopropionitrile;Beta-Aminopropionitrile;3-Aminopropionitrile fumarate;Bis(3-aminopropiononitrile) fumarate;(2-cyanoethyl)ammonium hydrogen fumarate","151-18-8","2079-89-2;352-96-5","NCCC#N;NCCC#N.NCCC#N.OC(=O)\\C=C\\C(O)=O;NCCC#N.OC(=O)\\C=C/C(O)=O",false,"kemimarket;reach_annex_iii;cp_cat;oecd_hpv;t3db","AGSPXMVUFBBBMO-UHFFFAOYSA-N","InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2","NCCC#N","AGSPXMVUFBBBMO-UHFFFAOYSA-N","InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2","NCCC#N","C3H6N2",0,"70.053098212","71.060374664","93.042319292","88.08692377","69.04582176",129.066951128,-0.915,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["65168","65169","Methyl 4-(acetylamino)-5-nitro-o-anisate",{"$error":"#N/A"},"4093-41-8",{"$error":"#N/A"},"COC(=O)C1=CC(=C(NC(C)=O)C=C1OC)[N+]([O-])=O;COC(=O)c1cc(c(NC(C)=O)cc1OC)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AGSSDWHUSPSVFS-UHFFFAOYSA-N","InChI=1S/C11H12N2O6/c1-6(14)12-8-5-10(18-2)7(11(15)19-3)4-9(8)13(16)17/h4-5H,1-3H3,(H,12,14)","COC(=O)c1cc([N+](=O)[O-])c(cc1OC)NC(=O)C","AGSSDWHUSPSVFS-UHFFFAOYSA-N","InChI=1S/C11H12N2O6/c1-6(14)12-8-5-10(18-2)7(11(15)19-3)4-9(8)13(16)17/h4-5H,1-3H3,(H,12,14)","COC(=O)c1cc([N+](=O)[O-])c(cc1OC)NC(=O)C","C11H12N2O6",0,"268.069536124","269.076812576","291.058757204","286.103361682","267.062259672",327.08338904,1.877,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8339",{"$error":"#N/A"},"2-amino-N-ethyl-5-nitro-N-phenylbenzenesulphonamide",{"$error":"#N/A"},"116-34-7",{"$error":"#N/A"},"CCN(c1ccccc1)[S](=O)(=O)c2cc(ccc2N)[N+]([O-])=O",false,"reach_annex_iii","AGSWRZMLPKYDNM-UHFFFAOYSA-N","InChI=1S/C14H15N3O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)14-10-12(17(18)19)8-9-13(14)15/h3-10H,2,15H2,1H3","CCN(S(=O)(=O)c1cc(ccc1N)[N+](=O)[O-])c1ccccc1","AGSWRZMLPKYDNM-UHFFFAOYSA-N","InChI=1S/C14H15N3O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)14-10-12(17(18)19)8-9-13(14)15/h3-10H,2,15H2,1H3","CCN(S(=O)(=O)c1cc(ccc1N)[N+](=O)[O-])c1ccccc1","C14H15N3O4S1",0,"321.07832672","322.085603172","344.0675478","339.112152278","320.071050268",380.092179636,3.634,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44700","44701","Diethyl (4-amino-3-chlorophenyl)methylmalonate",{"$error":"#N/A"},"25814-36-2",{"$error":"#N/A"},"CCOC(=O)C(CC1=CC(Cl)=C(N)C=C1)C(=O)OCC;CCOC(=O)C(Cc1ccc(N)c(Cl)c1)C(=O)OCC",false,"kemimarket;reach_annex_iii","AGTISSMCQXEKEI-UHFFFAOYSA-N","InChI=1S/C14H18ClNO4/c1-3-19-13(17)10(14(18)20-4-2)7-9-5-6-12(16)11(15)8-9/h5-6,8,10H,3-4,7,16H2,1-2H3","CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)Cl)N","AGTISSMCQXEKEI-UHFFFAOYSA-N","InChI=1S/C14H18ClNO4/c1-3-19-13(17)10(14(18)20-4-2)7-9-5-6-12(16)11(15)8-9/h5-6,8,10H,3-4,7,16H2,1-2H3","CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)Cl)N","C14H18Cl1N1O4",0,"299.092435776","300.099712228","322.081656856","317.126261334","298.085159324",358.106288692,2.653,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110609",{"$error":"#N/A"},"1-methylpiperidine-4-methylamine","1-Methylpiperidine-4-methylamine","7149-42-0",{"$error":"#N/A"},"CN1CCC(CN)CC1",false,"kemimarket;reach_annex_iii","AGTPSAZJSOQXHJ-UHFFFAOYSA-N","InChI=1S/C7H16N2/c1-9-4-2-7(6-8)3-5-9/h7H,2-6,8H2,1H3","NCC1CCN(CC1)C","AGTPSAZJSOQXHJ-UHFFFAOYSA-N","InChI=1S/C7H16N2/c1-9-4-2-7(6-8)3-5-9/h7H,2-6,8H2,1H3","NCC1CCN(CC1)C","C7H16N2",0,"128.131348532","129.138624984","151.120569612","146.16517409","127.12407208",187.145201448,0.0249999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93434",{"$error":"#N/A"},"Ethyl abietate","ethyl abietate","631-71-0",{"$error":"#N/A"},"CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C",false,"kemimarket;reach_annex_iii;cp_cat","AGUBCDYYAKENKG-UHFFFAOYSA-N","InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3","CCOC(=O)C1(C)CCCC2(C1CC=C1C2CCC(=C1)C(C)C)C","AGUBCDYYAKENKG-YVNJGZBMSA-N","InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1","CCOC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C","C22H34O2",0,"330.255880328","331.26315678","353.245101408","348.289705886","329.248603876",389.269733244,6.857,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["90530",{"$error":"#N/A"},"[1R-(1a,4ß,5ß,8S*)]-1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione",{"$error":"#N/A"},"6168-64-5",{"$error":"#N/A"},"CC(C)C1C(=O)CC(C)C12CCC(C)C(=O)C2",false,"reach_annex_iii","AGUISGUERLMHFF-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3","CC(C1C(=O)CC(C21CCC(C(=O)C2)C)C)C","AGUISGUERLMHFF-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3","CC(C1C(=O)CC(C21CCC(C(=O)C2)C)C)C","C15H24O2",0,"236.177630008","237.18490646","259.166851088","254.211455566","235.170353556",295.191482924,2.72,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70159","70160","Trinitrophenylmethylnitramine","Tetryl;N-methyl-N,2,4,6-tetranitroaniline","479-45-8",{"$error":"#N/A"},"CN(C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O;CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O",false,"atsdrlst;heromap;kemimarket;nemilist;nioshicsc;nioshidlh;nioshnpg;pprtvweb;stoffident;norman;reach_annex_iii;cp_cat","AGUIVNYEYSCPNI-UHFFFAOYSA-N","InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3","CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","AGUIVNYEYSCPNI-UHFFFAOYSA-N","InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3","CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","C7H5N5O8",0,"287.01381217","288.021088622","310.00303325","305.047637728","286.006535718",346.027665086,1.319,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"explosives = 2","ACToR Assays and Lists = 2"]
["88352","88353","2,2'-Binaphthyl-1,1'-diol","2,2'-binaphthyl-1,1'-diol","604-60-4",{"$error":"#N/A"},"OC1=C(C=CC2=CC=CC=C12)C1=C(O)C2=CC=CC=C2C=C1;Oc1c2ccccc2ccc1c3ccc4ccccc4c3O",false,"kemimarket;reach_annex_iii","AGUJUBACOOIWDV-UHFFFAOYSA-N","InChI=1S/C20H14O2/c21-19-15-7-3-1-5-13(15)9-11-17(19)18-12-10-14-6-2-4-8-16(14)20(18)22/h1-12,21-22H","Oc1c(ccc2c1cccc2)c1ccc2c(c1O)cccc2","AGUJUBACOOIWDV-UHFFFAOYSA-N","InChI=1S/C20H14O2/c21-19-15-7-3-1-5-13(15)9-11-17(19)18-12-10-14-6-2-4-8-16(14)20(18)22/h1-12,21-22H","Oc1c(ccc2c1cccc2)c1ccc2c(c1O)cccc2","C20H14O2",0,"286.099379688","287.10665614","309.088600768","304.133205246","285.092103236",345.113232604,5.682,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7158",{"$error":"#N/A"},"Dichloromaleic anhydride",{"$error":"#N/A"},"1122-17-4",{"$error":"#N/A"},"ClC1=C(Cl)C(=O)OC1=O",false,"kemimarket;reach_annex_iii","AGULWIQIYWWFBJ-UHFFFAOYSA-N","InChI=1S/C4Cl2O3/c5-1-2(6)4(8)9-3(1)7","O=C1OC(=O)C(=C1Cl)Cl","AGULWIQIYWWFBJ-UHFFFAOYSA-N","InChI=1S/C4Cl2O3/c5-1-2(6)4(8)9-3(1)7","O=C1OC(=O)C(=C1Cl)Cl","C4Cl2O3",0,"165.92244928","166.929725732","188.91167036","183.956274838",{"$error":"#N/A"},224.936302196,1.009,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41993",{"$error":"#N/A"},"D-4-chloro-17 beta-hydroxy-3-oxo-17 alpha-methylandrosta-1,4-diene",{"$error":"#N/A"},"2446-23-3",{"$error":"#N/A"},"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C",false,"cp_cat","AGUNEISBPXQOPA-UHFFFAOYSA-N","InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3","O=C1C=CC2(C(=C1Cl)CCC1C2CCC2(C1CCC2(C)O)C)C","AGUNEISBPXQOPA-XMUHMHRVSA-N","InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1","O=C1C=C[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C","C20H27Cl1O2",0,"334.169957814","335.177234266","357.159178894","352.203783372","333.162681362",393.18381073,4.675,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"dea_abuse_concern = 6; drug = 6; drug_ACToRUseDB = 1","ACToR Assays and Lists = 6; ACToR UseDB = 1"]
["125729",{"$error":"#N/A"},"3-[3-[[[(diisopropylamino)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]-1,1-diisopropylurea",{"$error":"#N/A"},"84712-81-2",{"$error":"#N/A"},"CC(C)N(C(C)C)C(=O)NCC1(C)CC(CC(C)(C)C1)NC(=O)N(C(C)C)C(C)C",false,"reach_annex_iii","AGUUNYAJSFOUSL-UHFFFAOYSA-N","InChI=1S/C24H48N4O2/c1-16(2)27(17(3)4)21(29)25-15-24(11)13-20(12-23(9,10)14-24)26-22(30)28(18(5)6)19(7)8/h16-20H,12-15H2,1-11H3,(H,25,29)(H,26,30)","CC(N(C(=O)NCC1(C)CC(NC(=O)N(C(C)C)C(C)C)CC(C1)(C)C)C(C)C)C","AGUUNYAJSFOUSL-UHFFFAOYSA-N","InChI=1S/C24H48N4O2/c1-16(2)27(17(3)4)21(29)25-15-24(11)13-20(12-23(9,10)14-24)26-22(30)28(18(5)6)19(7)8/h16-20H,12-15H2,1-11H3,(H,25,29)(H,26,30)","CC(N(C(=O)NCC1(C)CC(NC(=O)N(C(C)C)C(C)C)CC(C1)(C)C)C(C)C)C","C24H48N4O2",0,"424.377726816","425.385003268","447.366947896","442.411552374","423.370450364",483.391579732,5.306,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137612","137613","2,4-Bis(2-methylphenoxy)-1-nitrobenzene","2,4-bis(2-methylphenoxy)-1-nitrobenzene","93980-94-0",{"$error":"#N/A"},"CC1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C)=C(C=C1)[N+]([O-])=O;Cc1ccccc1Oc2ccc(c(Oc3ccccc3C)c2)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AGUUXLHIEOFRGU-UHFFFAOYSA-N","InChI=1S/C20H17NO4/c1-14-7-3-5-9-18(14)24-16-11-12-17(21(22)23)20(13-16)25-19-10-6-4-8-15(19)2/h3-13H,1-2H3","Cc1ccccc1Oc1ccc(c(c1)Oc1ccccc1C)[N+](=O)[O-]","AGUUXLHIEOFRGU-UHFFFAOYSA-N","InChI=1S/C20H17NO4/c1-14-7-3-5-9-18(14)24-16-11-12-17(21(22)23)20(13-16)25-19-10-6-4-8-15(19)2/h3-13H,1-2H3","Cc1ccccc1Oc1ccc(c(c1)Oc1ccccc1C)[N+](=O)[O-]","C20H17N1O4",0,"335.115758034","336.123034486","358.104979114","353.149583592","334.108481582",394.12961095000003,5.328,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91512","91513","Acetic acid, chloro-, phenyl ester","Phenyl chloroacetate","620-73-5",{"$error":"#N/A"},"ClCC(=O)OC1=CC=CC=C1;ClCC(=O)Oc1ccccc1",false,"kemimarket;reach_annex_iii","AGUWUIVKDXDKBT-UHFFFAOYSA-N","InChI=1S/C8H7ClO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2","ClCC(=O)Oc1ccccc1","AGUWUIVKDXDKBT-UHFFFAOYSA-N","InChI=1S/C8H7ClO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2","ClCC(=O)Oc1ccccc1","C8H7Cl1O2",0,"170.013457174","171.020733626","193.002678254","188.047282732","169.006180722",229.02731009,2.044,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79606",{"$error":"#N/A"},"cyclohexyl(ethyl)amine","N-Ethylcyclohexylamine","5459-93-8",{"$error":"#N/A"},"CCNC1CCCCC1",false,"kemimarket;stoffident;norman;cp_cat","AGVKXDPPPSLISR-UHFFFAOYSA-N","InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3","CCNC1CCCCC1","AGVKXDPPPSLISR-UHFFFAOYSA-N","InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3","CCNC1CCCCC1","C8H17N1",0,"127.136099554","128.143376006","150.125320634","145.169925112","126.128823102",186.14995247,2.075,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 4; plastics = 2; rubber = 2; rubber_processing = 2; adhesive = 1; industrial_manufacturing_ACToRUseDB = 1","SPIN NACE = 4; SPIN UC62 = 2; ACToR UseDB = 1; SPIN detpcat = 1"]
["101416","101417","4-(4-Acetylpiperazin-4-yl)phenol","1-acetyl-4-(4-hydroxyphenyl)piperazine","67914-60-7",{"$error":"#N/A"},"CC(=O)N1CCN(CC1)C1=CC=C(O)C=C1;CC(=O)N1CCN(CC1)c2ccc(O)cc2",false,"kemimarket;reach_annex_iii;cp_cat","AGVNLFCRZULMKK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3","CC(=O)N1CCN(CC1)c1ccc(cc1)O","AGVNLFCRZULMKK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3","CC(=O)N1CCN(CC1)c1ccc(cc1)O","C12H16N2O2",0,"220.121177772","221.128454224","243.110398852","238.15500333","219.11390132",279.135030688,1.377,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["114754",{"$error":"#N/A"},"N,N'-(2,5-dimethyl-1,4-phenylene)bis[2-[(2,4-dichlorophenyl)azo]-3-oxobutyramide]",{"$error":"#N/A"},"74620-20-5",{"$error":"#N/A"},"CC(=O)C(N=Nc1ccc(Cl)cc1Cl)C(=O)Nc2cc(C)c(NC(=O)C(N=Nc3ccc(Cl)cc3Cl)C(C)=O)cc2C",false,"reach_annex_iii","AGWFOGQTVYBHTM-UHFFFAOYSA-N","InChI=1S/C28H24Cl4N6O4/c1-13-9-24(34-28(42)26(16(4)40)38-36-22-8-6-18(30)12-20(22)32)14(2)10-23(13)33-27(41)25(15(3)39)37-35-21-7-5-17(29)11-19(21)31/h5-12,25-26H,1-4H3,(H,33,41)(H,34,42)","O=C(C(C(=O)C)N=Nc1ccc(cc1Cl)Cl)Nc1cc(C)c(cc1C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)Cl","AGWFOGQTVYBHTM-UHFFFAOYSA-N","InChI=1S/C28H24Cl4N6O4/c1-13-9-24(34-28(42)26(16(4)40)38-36-22-8-6-18(30)12-20(22)32)14(2)10-23(13)33-27(41)25(15(3)39)37-35-21-7-5-17(29)11-19(21)31/h5-12,25-26H,1-4H3,(H,33,41)(H,34,42)","O=C(C(C(=O)C)N=Nc1ccc(cc1Cl)Cl)Nc1cc(C)c(cc1C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)Cl","C28H24Cl4N6O4",0,"648.061314148","649.0685906","671.050535228","666.095139706","647.054037696",707.075167064,8.584,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110930",{"$error":"#N/A"},"4-methylphenyl heptanoate",{"$error":"#N/A"},"71662-19-6",{"$error":"#N/A"},"CCCCCCC(=O)Oc1ccc(C)cc1",false,"reach_annex_iii","AGWLNVFDVVPLDL-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-3-4-5-6-7-14(15)16-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3","CCCCCCC(=O)Oc1ccc(cc1)C","AGWLNVFDVVPLDL-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-3-4-5-6-7-14(15)16-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3","CCCCCCC(=O)Oc1ccc(cc1)C","C14H20O2",0,"220.14632988","221.153606332","243.13555096","238.180155438","219.139053428",279.160182796,4.773,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97519",{"$error":"#N/A"},"Methyl 10-[(hydroxyamino)carbonyl]-1,4-dioxa-7-azaspiro[4.5]decane-7-carboxylate",{"$error":"#N/A"},"65202-61-1",{"$error":"#N/A"},"COC(=O)N1CCC(C(=O)NO)C2(C1)OCCO2",false,"reach_annex_iii","AGWPKUXWIYXZNW-UHFFFAOYSA-N","InChI=1S/C10H16N2O6/c1-16-9(14)12-3-2-7(8(13)11-15)10(6-12)17-4-5-18-10/h7,15H,2-6H2,1H3,(H,11,13)","ONC(=O)C1CCN(CC21OCCO2)C(=O)OC","AGWPKUXWIYXZNW-UHFFFAOYSA-N","InChI=1S/C10H16N2O6/c1-16-9(14)12-3-2-7(8(13)11-15)10(6-12)17-4-5-18-10/h7,15H,2-6H2,1H3,(H,11,13)","ONC(=O)C1CCN(CC21OCCO2)C(=O)OC","C10H16N2O6",0,"260.100836252","261.108112704","283.090057332","278.13466181","259.0935598",319.114689168,-1.489,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65067",{"$error":"#N/A"},"(2,3,5,6-tetrafluorophenyl)methanol",{"$error":"#N/A"},"4084-38-2",{"$error":"#N/A"},"OCc1c(F)c(F)cc(F)c1F",false,"reach_annex_iii","AGWVQASYTKCTCC-UHFFFAOYSA-N","InChI=1S/C7H4F4O/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1,12H,2H2","OCc1c(F)c(F)cc(c1F)F","AGWVQASYTKCTCC-UHFFFAOYSA-N","InChI=1S/C7H4F4O/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1,12H,2H2","OCc1c(F)c(F)cc(c1F)F","C7H4F4O1",0,"180.019827548","181.027104","203.009048628","198.053653106","179.012551096",239.033680464,1.855,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98961","98962","Benzoic acid, 2-(cyanomethyl)-","2-(cyanomethyl)benzoic acid","6627-91-4",{"$error":"#N/A"},"OC(=O)C1=CC=CC=C1CC#N;OC(=O)c1ccccc1CC#N",false,"kemimarket;reach_annex_iii","AGXBHBJDSLZGAP-UHFFFAOYSA-N","InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)","N#CCc1ccccc1C(=O)O","AGXBHBJDSLZGAP-UHFFFAOYSA-N","InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)","N#CCc1ccccc1C(=O)O","C9H7N1O2",0,"161.047678474","162.054954926","184.036899554","179.081504032","160.040402022",220.06153139,1.175,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32573","32574","N,N'-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine)","N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)glycine","1913-93-5",{"$error":"#N/A"},"CC(C)C1=CC(=C(C)C(CN(CC(O)=O)CC(O)=O)=C1O)C1(OC(=O)C2=CC=CC=C12)C1=C(C)C(CN(CC(O)=O)CC(O)=O)=C(O)C(=C1)C(C)C;CC(C)c1cc(c(C)c(C[NH+](CC(O)=O)CC([O-])=O)c1O)C2(OC(=O)c3ccccc23)c4cc(C(C)C)c(O)c(C[NH+](CC(O)=O)CC([O-])=O)c4C",false,"kemimarket;reach_annex_iii","AGXCADFSYJNMEG-UHFFFAOYSA-N","InChI=1S/C38H44N2O12/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)","OC(=O)CN(Cc1c(O)c(cc(c1C)C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)CN(CC(=O)O)CC(=O)O)O)C(C)C)CC(=O)O","AGXCADFSYJNMEG-UHFFFAOYSA-N","InChI=1S/C38H44N2O12/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)","OC(=O)CN(Cc1c(O)c(cc(c1C)C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)CN(CC(=O)O)CC(=O)O)O)C(C)C)CC(=O)O","C38H44N2O12",0,"720.289424868","721.29670132","743.278645948","738.323250426","719.282148416",779.303277784,4.668,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139339","139340","1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol (EINECS)","POLYFLGSID_881137","94158-62-0",{"$error":"#N/A"},"C(OCCOCCOCCCC)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F;CCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F",false,"norman;pfastrier;sfishfluoro","AGXPCTAFKVXMEO-UHFFFAOYSA-N","InChI=1S/C20H23F19O4/c1-2-3-4-41-5-6-42-7-8-43-10-11(40)9-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h11,40H,2-10H2,1H3","CCCCOCCOCCOCC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O","AGXPCTAFKVXMEO-UHFFFAOYSA-N","InChI=1S/C20H23F19O4/c1-2-3-4-41-5-6-42-7-8-43-10-11(40)9-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h11,40H,2-10H2,1H3","CCCCOCCOCCOCC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O","C20H23F19O4",0,"688.129295016","689.136571468","711.118516096","706.163120574","687.122018564",747.143147932,9.286,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63666","63667","2-Methyl-3,5-dinitrobenzoyl chloride","2-methyl-3,5-dinitrobenzoyl chloride","39614-85-2",{"$error":"#N/A"},"CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(Cl)=O;Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(Cl)=O",false,"kemimarket;reach_annex_iii","AGYLEAJVAFGNEF-UHFFFAOYSA-N","InChI=1S/C8H5ClN2O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3","[O-][N+](=O)c1cc(C(=O)Cl)c(c(c1)[N+](=O)[O-])C","AGYLEAJVAFGNEF-UHFFFAOYSA-N","InChI=1S/C8H5ClN2O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3","[O-][N+](=O)c1cc(C(=O)Cl)c(c(c1)[N+](=O)[O-])C","C8H5Cl1N2O5",0,"243.98869899","244.995975442","266.97792007","262.022524548","242.981422538",303.002551906,2.305,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93484",{"$error":"#N/A"},"3-(2-methoxyethyl)-2-methyl-5-phenylbenzoxazolium p-toluenesulphonate",{"$error":"#N/A"},"63123-41-1",{"$error":"#N/A"},"COCC[n+]1c(C)oc2ccc(cc12)c3ccccc3.Cc4ccc(cc4)[S]([O-])(=O)=O",true,"reach_annex_iii","AGYNDKIVJROTDF-UHFFFAOYSA-N","InChI=1S/C17H18NO2/c1-13-18(10-11-19-2)16-12-15(8-9-17(16)20-13)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3/q+1","COCC[n+]1c(C)oc2c1cc(cc2)c1ccccc1","AGYNDKIVJROTDF-UHFFFAOYSA-N","InChI=1S/C17H18NO2/c1-13-18(10-11-19-2)16-12-15(8-9-17(16)20-13)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3/q+1","COCC[n+]1c(C)oc2c1cc(cc2)c1ccccc1","C17H18N1O2",1,"268.133753826","269.141030278","291.122974906","286.167579384","267.126477374",327.147606742,4.151,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6961",{"$error":"#N/A"},"1,2-bis(2-Chloroethoxy)-ethan","1,2-bis(2-chloroethoxy)ethane;1,2-Bis(2-chloroethoxy)ethane","112-26-5",{"$error":"#N/A"},"ClCCOCCOCCCl",false,"kemimarket;stoffident;norman;reach_annex_iii;cp_cat","AGYUOJIYYGGHKV-UHFFFAOYSA-N","InChI=1S/C6H12Cl2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2","ClCCOCCOCCCl","AGYUOJIYYGGHKV-UHFFFAOYSA-N","InChI=1S/C6H12Cl2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2","ClCCOCCOCCCl","C6H12Cl2O2",0,"186.021435044","187.028711496","209.010656124","204.055260602","185.014158592",245.03528796,1.36,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; chemical = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["41880",{"$error":"#N/A"},"Hydrogen 3-(2-carboxylatoethyl)-2-[3-[3-(2-carboxylatoethyl)-3H-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzothiazolium",{"$error":"#N/A"},"24402-80-0",{"$error":"#N/A"},"CC(C=C1Sc2ccccc2N1CCC([O-])=O)=Cc3sc4ccccc4[n+]3CCC(O)=O",false,"reach_annex_iii","AGZABEYUDPBTMR-UHFFFAOYSA-O","InChI=1S/C24H22N2O4S2/c1-16(14-21-25(12-10-23(27)28)17-6-2-4-8-19(17)31-21)15-22-26(13-11-24(29)30)18-7-3-5-9-20(18)32-22/h2-9,14-15H,10-13H2,1H3,(H-,27,28,29,30)/p+1","OC(=O)CC[n+]1c(C=C(C=c2sc3c(n2CCC(=O)O)cccc3)C)sc2c1cccc2","AGZABEYUDPBTMR-UHFFFAOYSA-O","InChI=1S/C24H22N2O4S2/c1-16(14-21-25(12-10-23(27)28)17-6-2-4-8-19(17)31-21)15-22-26(13-11-24(29)30)18-7-3-5-9-20(18)32-22/h2-9,14-15H,10-13H2,1H3,(H-,27,28,29,30)/p+1","OC(=O)CC[n+]1c(C=C(C=c2sc3c(n2CCC(=O)O)cccc3)C)sc2c1cccc2","C24H23N2O4S2",1,"467.109923696","468.117200148","490.099144776","485.143749254","466.102647244",526.123776612,4.928,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71102",{"$error":"#N/A"},"Oxacyclohexadec-13-en-2-one",{"$error":"#N/A"},"4941-78-0",{"$error":"#N/A"},"O=C1CCCCCCCCCC/C=C/CCO1",false,"reach_annex_iii","AGZBJJSLDGWKSU-UHFFFAOYSA-N","InChI=1S/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h8,10H,1-7,9,11-14H2","O=C1CCCCCCCCCCC=CCCO1","AGZBJJSLDGWKSU-UHFFFAOYSA-N","InChI=1S/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h8,10H,1-7,9,11-14H2","O=C1CCCCCCCCCCC=CCCO1\t|t:5|","C15H26O2",0,"238.193280072","239.200556524","261.182501152","256.22710563","237.18600362",297.207132988,5.54,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92850",{"$error":"#N/A"},"Triethyl methanetricarboxylate",{"$error":"#N/A"},"6279-86-3",{"$error":"#N/A"},"CCOC(=O)C(C(=O)OCC)C(=O)OCC",false,"kemimarket;reach_annex_iii","AGZPNUZBDCYTBB-UHFFFAOYSA-N","InChI=1S/C10H16O6/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3/h7H,4-6H2,1-3H3","CCOC(=O)C(C(=O)OCC)C(=O)OCC","AGZPNUZBDCYTBB-UHFFFAOYSA-N","InChI=1S/C10H16O6/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3/h7H,4-6H2,1-3H3","CCOC(=O)C(C(=O)OCC)C(=O)OCC","C10H16O6",0,"232.094688232","233.101964684","255.083909312","250.12851379","231.08741178",291.108541148,0.692,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28325",{"$error":"#N/A"},"TETRAHYDROXYBUTYL TIMONACIC",{"$error":"#N/A"},"17087-36-4",{"$error":"#N/A"},"OCC(O)C(O)C(O)C1NC(CS1)C(O)=O",false,"cosing","AGZXTDUDXXPCMJ-UHFFFAOYSA-N","InChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)","OCC(C(C(C1SCC(N1)C(=O)O)O)O)O","AGZXTDUDXXPCMJ-UHFFFAOYSA-N","InChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)","OCC(C(C(C1SCC(N1)C(=O)O)O)O)O","C8H15N1O6S1",0,"253.06200794","254.069284392","276.05122902","271.095833498","252.054731488",312.075860856,-2.547,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56578","56579","4-methyl-2-oxo-2H-1-benzopyran-7-yl 4-guanidinobenzoate monohydrochloride","4-Methyl-2-oxo-2H-1-benzopyran-7-yl 4-guanidinobenzoate monohydrochloride","34197-46-1",{"$error":"#N/A"},"[H+].[Cl-].CC1=CC(=O)Oc2cc(OC(=O)c3ccc(cc3)N=C(N)N)ccc12;Cl.CC1=CC(=O)OC2=C1C=CC(OC(=O)C1=CC=C(C=C1)N=C(N)N)=C2",false,"reach_annex_iii;kemimarket","AHAAYVQLZJYEOX-UHFFFAOYSA-N","InChI=1S/C18H15N3O4/c1-10-8-16(22)25-15-9-13(6-7-14(10)15)24-17(23)11-2-4-12(5-3-11)21-18(19)20/h2-9H,1H3,(H4,19,20,21)","NC(=Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C)N","AHAAYVQLZJYEOX-UHFFFAOYSA-N","InChI=1S/C18H15N3O4/c1-10-8-16(22)25-15-9-13(6-7-14(10)15)24-17(23)11-2-4-12(5-3-11)21-18(19)20/h2-9H,1H3,(H4,19,20,21)","NC(=Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C)N","C18H15N3O4",0,"337.10625599","338.113532442","360.09547707","355.140081548","336.098979538",396.120108906,3.173,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["142953",{"$error":"#N/A"},"2-(ethylamino)toluene-4-sulphonic acid",{"$error":"#N/A"},"98-40-8",{"$error":"#N/A"},"CCNc1cc(ccc1C)[S](O)(=O)=O",false,"reach_annex_iii","AHAFWLDHQAFWFO-UHFFFAOYSA-N","InChI=1S/C9H13NO3S/c1-3-10-9-6-8(14(11,12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3,(H,11,12,13)","CCNc1cc(ccc1C)S(=O)(=O)O","AHAFWLDHQAFWFO-UHFFFAOYSA-N","InChI=1S/C9H13NO3S/c1-3-10-9-6-8(14(11,12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3,(H,11,12,13)","CCNc1cc(ccc1C)S(=O)(=O)O","C9H13N1O3S1",0,"215.061614016","216.068890468","238.050835096","233.095439574","214.054337564",274.075466932,0.911,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["772","773","2-Methylthiopyrimidine-4,6-diamine","2-methylthiopyrimidine-4,6-diamine","1005-39-6",{"$error":"#N/A"},"CSC1=NC(N)=CC(N)=N1;CSc1nc(N)cc(N)n1",false,"kemimarket;mzclouddb;reach_annex_iii","AHAIUNAIAHSWPG-UHFFFAOYSA-N","InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)","CSc1nc(N)cc(n1)N","AHAIUNAIAHSWPG-UHFFFAOYSA-N","InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)","CSc1nc(N)cc(n1)N","C5H8N4S1",0,"156.046967026","157.054243478","179.036188106","174.080792584","155.039690574",215.060819942,0.382,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57511",{"$error":"#N/A"},"4-ethylpiperazin-1-amine","4-Ethylpiperazin-1-amine","34924-93-1",{"$error":"#N/A"},"CCN1CCN(N)CC1",false,"kemimarket;reach_annex_iii","AHAPEYABSDOBIP-UHFFFAOYSA-N","InChI=1S/C6H15N3/c1-2-8-3-5-9(7)6-4-8/h2-7H2,1H3","CCN1CCN(CC1)N","AHAPEYABSDOBIP-UHFFFAOYSA-N","InChI=1S/C6H15N3/c1-2-8-3-5-9(7)6-4-8/h2-7H2,1H3","CCN1CCN(CC1)N","C6H15N3",0,"129.12659751","130.133873962","152.11581859","147.160423068","128.119321058",188.140450426,-1.319,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86606",{"$error":"#N/A"},"cis,trans-hexa-1,3-diene",{"$error":"#N/A"},"592-48-3",{"$error":"#N/A"},"CC/C=C/C=C",false,"reach_annex_iii","AHAREKHAZNPPMI-UHFFFAOYSA-N","InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3","CCC=CC=C","AHAREKHAZNPPMI-AATRIKPKSA-N","InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+","CC/C=C/C=C","C6H10",0,"82.07825032","83.085526772","105.0674714","100.112075878","81.070973868",141.092103236,2.944,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78741",{"$error":"#N/A"},"Sodium tridecylpoly(oxyethylene) sulfate",{"$error":"#N/A"},"54116-08-4",{"$error":"#N/A"},"[Na+].CCCCCCCCCCCCCOCCO[S]([O-])(=O)=O",false,"cp_cat","AHAXNKVRLZGFKQ-UHFFFAOYSA-N","InChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H,16,17,18)","CCCCCCCCCCCCCOCCOS(=O)(=O)O","AHAXNKVRLZGFKQ-UHFFFAOYSA-N","InChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H,16,17,18)","CCCCCCCCCCCCCOCCOS(=O)(=O)O","C15H32O5S1",0,"324.197044854","325.204321306","347.186265934","342.230870412","323.189768402",383.21089777,4.485,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22411","22412","Thiobenzoic acid, anhydrosulphide with O,O-diethyl dithiophosphorate",{"$error":"#N/A"},"1497-32-1",{"$error":"#N/A"},"CCO[P](=S)(OCC)SC(=O)c1ccccc1;CCOP(=S)(OCC)SC(=O)C1=CC=CC=C1",false,"reach_annex_iii;kemimarket","AHBICOVYCZVUHW-UHFFFAOYSA-N","InChI=1S/C11H15O3PS2/c1-3-13-15(16,14-4-2)17-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","CCOP(=S)(SC(=O)c1ccccc1)OCC","AHBICOVYCZVUHW-UHFFFAOYSA-N","InChI=1S/C11H15O3PS2/c1-3-13-15(16,14-4-2)17-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","CCOP(=S)(SC(=O)c1ccccc1)OCC","C11H15O3P1S2",0,"290.02002229","291.027298742","313.00924337","308.053847848","289.012745838",349.033875206,3.942,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8852",{"$error":"#N/A"},"16-a,17-dihydroxy-a-methylbenzylidenedioxyprogesterone",{"$error":"#N/A"},"1179-87-9",{"$error":"#N/A"},"CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c6ccccc6",false,"reach_annex_iii","AHBKIEXBQNRDNL-UHFFFAOYSA-N","InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC1C2(OC(O1)(C)c1ccccc1)C(=O)C)C)C","AHBKIEXBQNRDNL-BXXPAUNWSA-N","InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1","O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)c1ccccc1)C(=O)C)C)C","C29H36O4",0,"448.261359632","449.268636084","471.250580712","466.29518519","447.25408318",507.275212548,4.893,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41754",{"$error":"#N/A"},"Deladroxone","(R)-16?,17-[(1-phenylethylidene)dioxy]pregn-4-ene-3,20-dione;(R)-16a,17-[(1-phenylethylidene)dioxy]pregn-4-ene-3,20-dione","24356-94-3",{"$error":"#N/A"},"CC(=O)[C@@]12O[C@@](C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C1=CC=CC=C1",false,"kemimarket","AHBKIEXBQNRDNL-UHFFFAOYSA-N","InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC1C2(OC(O1)(C)c1ccccc1)C(=O)C)C)C","AHBKIEXBQNRDNL-FVCOMRFXSA-N","InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1","O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O[C@](O1)(C)c1ccccc1)C(=O)C)C)C","C29H36O4",0,"448.261359632","449.268636084","471.250580712","466.29518519","447.25408318",507.275212548,4.893,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["41755",{"$error":"#N/A"},"Deladroxone","(R)-16?,17-[(1-phenylethylidene)dioxy]pregn-4-ene-3,20-dione;(R)-16a,17-[(1-phenylethylidene)dioxy]pregn-4-ene-3,20-dione","24356-94-3",{"$error":"#N/A"},"CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]3C4CCC5=CC(=O)CCC5(C)[C@H]4CCC23C)c6ccccc6",false,"reach_annex_iii;cp_cat","AHBKIEXBQNRDNL-UHFFFAOYSA-N","InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC1C2(OC(O1)(C)c1ccccc1)C(=O)C)C)C","AHBKIEXBQNRDNL-JRLVXNONSA-N","InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22?,23-,24-,25+,26?,27?,28?,29+/m0/s1","O=C1CCC2(C(=C1)CCC1[C@@H]2CCC2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)c1ccccc1)C(=O)C)C)C","C29H36O4",0,"448.261359632","449.268636084","471.250580712","466.29518519","447.25408318",507.275212548,4.893,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33143",{"$error":"#N/A"},"Fluorene, 9-bromo-",{"$error":"#N/A"},"1940-57-4",{"$error":"#N/A"},"BrC1C2=CC=CC=C2C2=CC=CC=C12",false,"kemimarket","AHCDKANCCBEQJJ-UHFFFAOYSA-N","InChI=1S/C13H9Br/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H","BrC1c2ccccc2c2c1cccc2","AHCDKANCCBEQJJ-UHFFFAOYSA-N","InChI=1S/C13H9Br/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H","BrC1c2ccccc2c2c1cccc2","C13H9Br1",0,"243.988763188","244.99603964","266.977984268","262.022588746","242.981486736",303.002616104,4.231,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124009","124010","Acetamide, N-(3-chloro-2-anthraquinonyl)-","N-(3-chloro-9,10-dihydro-9,10-dioxo-2-anthryl)acetamide","84-42-4",{"$error":"#N/A"},"CC(=O)NC1=C(Cl)C=C2C(=O)C3=CC=CC=C3C(=O)C2=C1;CC(=O)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1Cl",false,"kemimarket;reach_annex_iii","AHCFUKJIRUAIDZ-UHFFFAOYSA-N","InChI=1S/C16H10ClNO3/c1-8(19)18-14-7-12-11(6-13(14)17)15(20)9-4-2-3-5-10(9)16(12)21/h2-7H,1H3,(H,18,19)","CC(=O)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1Cl","AHCFUKJIRUAIDZ-UHFFFAOYSA-N","InChI=1S/C16H10ClNO3/c1-8(19)18-14-7-12-11(6-13(14)17)15(20)9-4-2-3-5-10(9)16(12)21/h2-7H,1H3,(H,18,19)","CC(=O)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1Cl","C16H10Cl1N1O3",0,"299.0349209","300.042197352","322.02414198","317.068746458","298.027644448",358.048773816,2.984,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60320",{"$error":"#N/A"},"Methyl octyl sulfide","Methyl octyl sulphide;methyl octyl sulphide","3698-95-1",{"$error":"#N/A"},"CCCCCCCCSC",false,"kemimarket;reach_annex_iii;cp_cat","AHCJTMBRROLNHV-UHFFFAOYSA-N","InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3","CCCCCCCCSC","AHCJTMBRROLNHV-UHFFFAOYSA-N","InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3","CCCCCCCCSC","C9H20S1",0,"160.12857137","161.135847822","183.11779245","178.162396928","159.121294918",219.142424286,4.872,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["15047",{"$error":"#N/A"},"LESOPITRON",{"$error":"#N/A"},"132449-46-8",{"$error":"#N/A"},"Clc1cnn(CCCCN2CCN(CC2)c3ncccn3)c1",false,"cp_cat","AHCPKWJUALHOPH-UHFFFAOYSA-N","InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2","Clc1cnn(c1)CCCCN1CCN(CC1)c1ncccn1","AHCPKWJUALHOPH-UHFFFAOYSA-N","InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2","Clc1cnn(c1)CCCCN1CCN(CC1)c1ncccn1","C15H21Cl1N6",0,"320.151622442","321.158898894","343.140843522","338.185448","319.14434599",379.165475358,2.109,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["8752",{"$error":"#N/A"},"Deoxyuridine triphosphate","deoxyuridine triphosphate","1173-82-6",{"$error":"#N/A"},"[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(O)=NC1=O",false,"t3db","AHCYMLUZIRLXAA-UHFFFAOYSA-N","InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)","OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1ccc(nc1=O)O","AHCYMLUZIRLXAA-SHYZEUOFSA-N","InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1ccc(nc1=O)O","C9H15N2O14P3",0,"467.97361265","468.980889102","490.96283373","486.007438208","466.966336198",526.987465566,-4.089,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8753",{"$error":"#N/A"},"Deoxyuridine triphosphate","deoxyuridine triphosphate","1173-82-6",{"$error":"#N/A"},"OC1CC(OC1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O",false,"cp_cat","AHCYMLUZIRLXAA-UHFFFAOYSA-N","InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)","OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O","AHCYMLUZIRLXAA-UHFFFAOYSA-N","InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)","OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O","C9H15N2O14P3",0,"467.97361265","468.980889102","490.96283373","486.007438208","466.966336198",526.987465566,-4.936,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74640",{"$error":"#N/A"},"zetidoline",{"$error":"#N/A"},"51940-78-4",{"$error":"#N/A"},"CC1(C)CN(CCN2CCN(C2=O)c3cccc(Cl)c3)C1",false,"cp_cat","AHDBQMJRRXVRDY-UHFFFAOYSA-N","InChI=1S/C16H22ClN3O/c1-16(2)11-18(12-16)6-7-19-8-9-20(15(19)21)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3","Clc1cccc(c1)N1CCN(C1=O)CCN1CC(C1)(C)C","AHDBQMJRRXVRDY-UHFFFAOYSA-N","InChI=1S/C16H22ClN3O/c1-16(2)11-18(12-16)6-7-19-8-9-20(15(19)21)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3","Clc1cccc(c1)N1CCN(C1=O)CCN1CC(C1)(C)C","C16H22Cl1N3O1",0,"307.145140064","308.152416516","330.134361144","325.178965622","306.137863612",366.15899298,2.305,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["136859",{"$error":"#N/A"},"trans-2-phenylcyclopropanecarboxylic acid",{"$error":"#N/A"},"939-90-2",{"$error":"#N/A"},"OC(=O)[C@@H]1C[C@H]1c2ccccc2",false,"reach_annex_iii","AHDDRJBFJBDEPW-UHFFFAOYSA-N","InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)","OC(=O)C1CC1c1ccccc1","AHDDRJBFJBDEPW-DTWKUNHWSA-N","InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1","OC(=O)[C@@H]1C[C@H]1c1ccccc1","C10H10O2",0,"162.06807956","163.075356012","185.05730064","180.101905118","161.060803108",221.081932476,1.506,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["126198","137078","Sodium 2-[(1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl)azo]naphthalene-1-sulphonate","2-[(1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl)azo]naphthalene-1-sulphonic acid","84914-91-0","93923-65-0","[Na+].CCN1C(=O)C=C(C)\\C(=N/Nc2ccc3ccccc3c2[S]([O-])(=O)=O)C1=O;CCN1C(=O)C=C(C)\\C(=N/Nc2ccc3ccccc3c2[S](O)(=O)=O)C1=O",false,"reach_annex_iii","AHDRYXPKKTUAGV-UHFFFAOYSA-N","InChI=1S/C18H17N3O5S/c1-3-21-15(22)10-11(2)16(18(21)23)20-19-14-9-8-12-6-4-5-7-13(12)17(14)27(24,25)26/h4-10,16H,3H2,1-2H3,(H,24,25,26)","CCN1C(=O)C=C(C(C1=O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2)C","AHDRYXPKKTUAGV-FMQUCBEESA-N","InChI=1S/C18H17N3O5S/c1-3-21-15(22)10-11(2)16(18(21)23)20-19-14-9-8-12-6-4-5-7-13(12)17(14)27(24,25)26/h4-10,16H,3H2,1-2H3,(H,24,25,26)/b20-19+","CCN1C(=O)C=C(C(C1=O)/N=N/c1ccc2c(c1S(=O)(=O)O)cccc2)C","C18H17N3O5S1",0,"387.088891404","388.096167856","410.078112484","405.122716962","386.081614952",446.10274432,1.824,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68897","96234;103858;131642;131643","2-ethylhexanoic acid, compound with 2,4,6-tris[(dimethylamino)methyl]phenol (3:1)","2,4,6-TRIS((DIMETHYLAMINO)METHYL)PHENYL TRISTEARATE;Tetrachlorophthalic acid, compound with 2,4,6-tris[(dimethylamino)methyl]phenol (2:1);2,4,6-Tris(dimethylaminomethyl)phenol;Phenol, 2,4,6-tris[(dimethylamino)methyl]-;2,4,6-tris(dimethylaminomethyl)phenol","4572-95-6","64426-45-5;68391-27-5;90-72-2","CCCCC(CC)C(O)=O.CCCCC(CC)C(O)=O.CCCCC(CC)C(O)=O.CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1;CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1;CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(O)=O.OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(O)=O;CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1;CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1",true,"cp_cat;reach_annex_iii;kemimarket;stoffident;tox21sl;toxcast;norman;oecd_hpv","AHDSRXYHVZECER-UHFFFAOYSA-N","InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3","CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C","AHDSRXYHVZECER-UHFFFAOYSA-N","InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3","CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C","C15H27N3O1",0,"265.215412514","266.222688966","288.204633594","283.249238072","264.208136062",324.22926543,0.869,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"catalyst = 5","accelerator = 1; catalyst = 1; crosslinking = 1; curing = 1; vulcanizing = 1","manufacturing = 74; paint = 38; building_material = 25; metals = 25; hardener = 21; adhesive = 19; building_construction = 15; machines = 14; resource_extraction = 10; construction = 9; flooring = 8; plastics = 8; surface_treatment = 8; automotive_care = 7; chemical = 7; consumer_use = 7; filler = 7; boats = 6; process_regulator = 6; gas = 5; oil = 5; volatile_organic = 5; binding = 4; container = 4; paper = 4; automotive = 3; electrical = 3; electronics = 3; furniture = 3; industrial = 3; inert_ingredient = 3; insulation = 3; pesticide = 3; walls = 3; apparel_care = 2; brick = 2; casting_agent = 2; cleaning_washing = 2; colorant = 2; computer = 2; facility = 2; fluid_property_modulator = 2; laboratory = 2; paving = 2; personal_care = 2; photographic = 2; printing = 2; rubber = 2; wood = 2; absorbent = 1; adsorbent = 1; antistatic = 1; bath = 1; catalyst = 1; cosmetics = 1; export = 1; food_contact = 1; fragrance = 1; heat_transferring = 1; industrial_fluid = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; ink = 1; lubricant = 1; medical = 1; minerals = 1; mining = 1; radio = 1; raw_material = 1; solvent = 1; tools = 1; TV = 1; viscous_liquid = 1","SPIN Industrial sector = 88; SPIN detpcat = 87; SPIN NACE = 41; SPIN UC62 = 21; ACToR Assays and Lists = 4; Retail Product Categories/Walmart = 4; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 2; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 2"]
["64382",{"$error":"#N/A"},"6-chlorohexyl acetate",{"$error":"#N/A"},"40200-18-8",{"$error":"#N/A"},"CC(=O)OCCCCCCCl",false,"reach_annex_iii","AHEBJCQIQYFSGF-UHFFFAOYSA-N","InChI=1S/C8H15ClO2/c1-8(10)11-7-5-3-2-4-6-9/h2-7H2,1H3","ClCCCCCCOC(=O)C","AHEBJCQIQYFSGF-UHFFFAOYSA-N","InChI=1S/C8H15ClO2/c1-8(10)11-7-5-3-2-4-6-9/h2-7H2,1H3","ClCCCCCCOC(=O)C","C8H15Cl1O2",0,"178.07605743","179.083333882","201.06527851","196.109882988","177.068780978",237.089910346,2.438,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41789",{"$error":"#N/A"},"Ethyl(2-naphthyl)amine",{"$error":"#N/A"},"2437-03-8",{"$error":"#N/A"},"CCNC1=CC2=CC=CC=C2C=C1",false,"kemimarket","AHEJURHRYJPYST-UHFFFAOYSA-N","InChI=1S/C12H13N/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3","CCNc1ccc2c(c1)cccc2","AHEJURHRYJPYST-UHFFFAOYSA-N","InChI=1S/C12H13N/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3","CCNc1ccc2c(c1)cccc2","C12H13N1",0,"171.104799426","172.112075878","194.094020506","189.138624984","170.097522974",230.118652342,3.357,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112364",{"$error":"#N/A"},"Ethyl 2-methyl-a-pentyl-1,3-dioxolane-2-acetate",{"$error":"#N/A"},"72727-57-2",{"$error":"#N/A"},"CCCCCC(C(=O)OCC)C1(C)OCCO1",false,"reach_annex_iii","AHEPPWIHINNDTF-UHFFFAOYSA-N","InChI=1S/C13H24O4/c1-4-6-7-8-11(12(14)15-5-2)13(3)16-9-10-17-13/h11H,4-10H2,1-3H3","CCCCCC(C1(C)OCCO1)C(=O)OCC","AHEPPWIHINNDTF-UHFFFAOYSA-N","InChI=1S/C13H24O4/c1-4-6-7-8-11(12(14)15-5-2)13(3)16-9-10-17-13/h11H,4-10H2,1-3H3","CCCCCC(C1(C)OCCO1)C(=O)OCC","C13H24O4",0,"244.167459248","245.1747357","267.156680328","262.201284806","243.160182796",303.181312164,3.064,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96278",{"$error":"#N/A"},"Benzoic acid, 2-[[3-[[[4-(acetylamino)phenyl]amino]carbonyl]-2-hydroxy-1-naphthalenyl]azo]-4-[[(2,3-dichlorophenyl)amino]carbonyl]-, methyl ester","Methyl 2-[[3-[[[4-(acetylamino)phenyl]amino]carbonyl]-2-hydroxy-1-naphthyl]azo]-4-[[(2,3-dichlorophenyl)amino]carbonyl]benzoate","64484-88-4",{"$error":"#N/A"},"COC(=O)c1ccc(cc1N\\N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc(NC(C)=O)cc4)C(=O)Nc5cccc(Cl)c5Cl",false,"reach_annex_iii","AHEQXCJWMMXZOR-UHFFFAOYSA-N","InChI=1S/C34H25Cl2N5O6/c1-18(42)37-21-11-13-22(14-12-21)38-33(45)25-16-19-6-3-4-7-23(19)30(31(25)43)41-40-28-17-20(10-15-24(28)34(46)47-2)32(44)39-27-9-5-8-26(35)29(27)36/h3-17,30H,1-2H3,(H,37,42)(H,38,45)(H,39,44)","COC(=O)c1ccc(cc1N=NC1C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccc(cc1)NC(=O)C)C(=O)Nc1cccc(c1Cl)Cl","AHEQXCJWMMXZOR-CDJCAARLSA-N","InChI=1S/C34H25Cl2N5O6/c1-18(42)37-21-11-13-22(14-12-21)38-33(45)25-16-19-6-3-4-7-23(19)30(31(25)43)41-40-28-17-20(10-15-24(28)34(46)47-2)32(44)39-27-9-5-8-26(35)29(27)36/h3-17,30H,1-2H3,(H,37,42)(H,38,45)(H,39,44)/b41-40+","COC(=O)c1ccc(cc1/N=N/C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccc(cc1)NC(=O)C)C(=O)Nc1cccc(c1Cl)Cl","C34H25Cl2N5O6",0,"669.11818899","670.125465442","692.10741007","687.152014548","668.110912538",728.132041906,6.054,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110458",{"$error":"#N/A"},"Bromobimane",{"$error":"#N/A"},"71418-44-5",{"$error":"#N/A"},"CC1=C(C)C(=O)N2N1C(CBr)=C(C)C2=O",false,"t3db","AHEWZZJEDQVLOP-UHFFFAOYSA-N","InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3","BrCc1c(C)c(=O)n2n1c(C)c(c2=O)C","AHEWZZJEDQVLOP-UHFFFAOYSA-N","InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3","BrCc1c(C)c(=O)n2n1c(C)c(c2=O)C","C10H11Br1N2O2",0,"270.000390512","271.007666964","292.989611592","288.03421607","268.99311406",329.014243428,0.703,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96251",{"$error":"#N/A"},"N-[[(aminocarbonyl)amino]methyl]acrylamide",{"$error":"#N/A"},"64437-72-5",{"$error":"#N/A"},"NC(=O)NCNC(=O)C=C",false,"reach_annex_iii","AHFCYFDSTXEZKS-UHFFFAOYSA-N","InChI=1S/C5H9N3O2/c1-2-4(9)7-3-8-5(6)10/h2H,1,3H2,(H,7,9)(H3,6,8,10)","NC(=O)NCNC(=O)C=C","AHFCYFDSTXEZKS-UHFFFAOYSA-N","InChI=1S/C5H9N3O2/c1-2-4(9)7-3-8-5(6)10/h2H,1,3H2,(H,7,9)(H3,6,8,10)","NC(=O)NCNC(=O)C=C","C5H9N3O2",0,"143.069476558","144.07675301","166.058697638","161.103302116","142.062200106",202.083329474,-1.239,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77680",{"$error":"#N/A"},"(S)-5-[(4-amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid",{"$error":"#N/A"},"53602-84-9",{"$error":"#N/A"},"N[C@@H](CCC(=O)Nc1ccc(c(c1)C(O)=O)[N+]([O-])=O)C(O)=O",false,"reach_annex_iii","AHFFWTMLFDZSOF-UHFFFAOYSA-N","InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)","O=C(Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-])CCC(C(=O)O)N","AHFFWTMLFDZSOF-QMMMGPOBSA-N","InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1","O=C(Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-])CC[C@@H](C(=O)O)N","C12H13N3O7",0,"311.075349786","312.082626238","334.064570866","329.109175344","310.068073334",370.089202702,-2.486,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["94752","125763","Ammonium (S)-5-[(4-amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoate","Dipotassium (S)-5-[(4-amino-4-carboxylato-1-oxobutyl)amino]-2-nitrobenzoate","63699-78-5","84731-57-7","[NH4+].NC(CCC(=O)Nc1ccc(c(c1)C([O-])=O)[N](=O)=O)C(O)=O;[K+].[K+].NC(CCC(=O)Nc1ccc(c(c1)C([O-])=O)[N+]([O-])=O)C([O-])=O",false,"reach_annex_iii","AHFFWTMLFDZSOF-UHFFFAOYSA-N","InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)","O=C(Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-])CCC(C(=O)O)N","AHFFWTMLFDZSOF-UHFFFAOYSA-N","InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)","O=C(Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-])CCC(C(=O)O)N","C12H13N3O7",0,"311.075349786","312.082626238","334.064570866","329.109175344","310.068073334",370.089202702,-2.486,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52254",{"$error":"#N/A"},"N-[5-[[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-ox","N-[5-[[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-[[4-(phenylmethoxy)phenyl]sulphonyl]phenoxy]valeramide","30744-85-5",{"$error":"#N/A"},"CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Oc3ccc(cc3)[S](=O)(=O)c4ccc(OCc5ccccc5)cc4)C(=O)C(C)(C)C)c2)c(c1)C(C)(C)CC",false,"reach_annex_iii;oecd_hpv","AHFGXYNQFIKDFT-UHFFFAOYSA-N","InChI=1S/C52H61ClN2O8S/c1-10-51(6,7)36-19-30-45(42(32-36)52(8,9)11-2)61-31-15-18-46(56)54-37-20-29-43(53)44(33-37)55-49(58)47(48(57)50(3,4)5)63-39-23-27-41(28-24-39)64(59,60)40-25-21-38(22-26-40)62-34-35-16-13-12-14-17-35/h12-14,16-17,19-30,32-33,47H,10-11,15,18,31,34H2,1-9H3,(H,54,56)(H,55,58)","CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1)Cl)C(CC)(C)C)(C)C","AHFGXYNQFIKDFT-UHFFFAOYSA-N","InChI=1S/C52H61ClN2O8S/c1-10-51(6,7)36-19-30-45(42(32-36)52(8,9)11-2)61-31-15-18-46(56)54-37-20-29-43(53)44(33-37)55-49(58)47(48(57)50(3,4)5)63-39-23-27-41(28-24-39)64(59,60)40-25-21-38(22-26-40)62-34-35-16-13-12-14-17-35/h12-14,16-17,19-30,32-33,47H,10-11,15,18,31,34H2,1-9H3,(H,54,56)(H,55,58)","CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1)Cl)C(CC)(C)C)(C)C","C52H61Cl1N2O8S1",0,"908.383715372","909.390991824","931.372936452","926.41754093","907.37643892",967.397568288,12.894,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36717","36718","Azaspiracid","Azaspirazid-1","214899-21-5",{"$error":"#N/A"},"[H]\\C(CCC(O)=O)=C(\\[H])[C@]1([H])CC=C[C@]2(CC[C@]3(O2)O[C@@]2([H])C[C@@]([H])(O[C@@]2([H])C[C@]3([H])C)[C@]([H])(O)[C@]2(O)O[C@]([H])(C(=C)C[C@]34C[C@]([H])(C)C[C@]([H])(O3)[C@]3([H])O[C@@]5(C[C@]3([H])O4)NC[C@@]([H])(C)C[C@@]5([H])C)[C@@]([H])(C)C[C@@]2([H])C)O1;C[C@@H]1CN[C@@]2(C[C@@H]3O[C@@]4(CC(=C)[C@H]5O[C@@](O)([C@@H](O)[C@H]6C[C@@H]7O[C@@]8(CC[C@]9(O8)O[C@@H](CC=C9)\\C=C\\CCC(O)=O)[C@@H](C)C[C@@H]7O6)[C@H](C)C[C@@H]5C)C[C@H](C)C[C@H](O4)[C@@H]3O2)[C@H](C)C1",false,"t3db;algaltox;stoffident","AHFHSIVCLPAESC-UHFFFAOYSA-N","InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)","OC(=O)CCC=CC1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)OC(C(CC1C)C)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)C)O","AHFHSIVCLPAESC-SJVADWSCSA-N","InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36+,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m1/s1","OC(=O)CC/C=C/[C@@H]1CC=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@]12C[C@H](C)C[C@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)O","C47H71N1O12",0,"841.497626722","842.504903174","864.486847802","859.53145228","840.49035027",900.511479638,4.775,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36720",{"$error":"#N/A"},"Azaspiracid","Azaspirazid-1","214899-21-5",{"$error":"#N/A"},"CC1CNC2(CC3OC4(CC(=C)C5OC(O)(C(O)C6CC7OC8(CCC9(O8)OC(CC=C9)C=CCCC(O)=O)C(C)CC7O6)C(C)CC5C)CC(C)CC(O4)C3O2)C(C)C1",false,"norman","AHFHSIVCLPAESC-UHFFFAOYSA-N","InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)","OC(=O)CCC=CC1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)OC(C(CC1C)C)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)C)O","AHFHSIVCLPAESC-UHFFFAOYSA-N","InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)","OC(=O)CCC=CC1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)OC(C(CC1C)C)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)C)O","C47H71N1O12",0,"841.497626722","842.504903174","864.486847802","859.53145228","840.49035027",900.511479638,4.775,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36719",{"$error":"#N/A"},"Azaspiracid","Azaspirazid-1","214899-21-5",{"$error":"#N/A"},"C[C@H]1C[C@]2(O[C@H](C1)[C@@H]3O[C@@]4(C[C@@H]3O2)NC[C@@H](C)C[C@H]4C)CC(=C)[C@H]5O[C@](O)([C@H](C)[C@@H2][C@@H]5C)[C@@H](O)[C@H]8C[C@@H]9OC7(CC[C@]6(C=CC[C@@H](/C=C/[C@H2]CC(=O)O)O6)O7)[C@@H](C)C[C@@H]9O8",false,"efsa","AHFHSIVCLPAESC-UHFFFAOYSA-N","InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)","OC(=O)CCC=CC1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)OC(C(CC1C)C)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)C)O","AHFHSIVCLPAESC-XWOITMMGSA-N","InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36-,37-,38+,40+,41+,42+,43+,44-,45-,46?,47-/m1/s1","OC(=O)CC/C=C/[C@@H]1CC=C[C@@]2(O1)CCC1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@]12C[C@H](C)C[C@@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)O","C47H71N1O12",0,"841.497626722","842.504903174","864.486847802","859.53145228","840.49035027",900.511479638,4.775,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92214",{"$error":"#N/A"},"1,2-Difluoroethane",{"$error":"#N/A"},"624-72-6",{"$error":"#N/A"},"FCCF",false,"cp_cat","AHFMSNDOYCFEPH-UHFFFAOYSA-N","InChI=1S/C2H4F2/c3-1-2-4/h1-2H2","FCCF","AHFMSNDOYCFEPH-UHFFFAOYSA-N","InChI=1S/C2H4F2/c3-1-2-4/h1-2H2","FCCF","C2H4F2",0,"66.028106528","67.03538298","89.017327608","84.061932086","65.020830076",125.041959444,1.466,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"automotive = 2; industrial_manufacturing_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["92450",{"$error":"#N/A"},"6-(2-hydroxyphenyl)pyridazin-3(2H)-one",{"$error":"#N/A"},"62567-42-4",{"$error":"#N/A"},"O=C1NNC(/C=C1)=C\\2C=CC=CC2=O",false,"reach_annex_iii","AHGCKERKPKHPHP-UHFFFAOYSA-N","InChI=1S/C10H8N2O2/c13-9-4-2-1-3-7(9)8-5-6-10(14)12-11-8/h1-7H,(H,12,14)","O=C1C=CC=CC1c1ccc(=O)[nH]n1","AHGCKERKPKHPHP-UHFFFAOYSA-N","InChI=1S/C10H8N2O2/c13-9-4-2-1-3-7(9)8-5-6-10(14)12-11-8/h1-7H,(H,12,14)","O=C1C=CC=CC1c1ccc(=O)[nH]n1","C10H8N2O2",0,"188.058577516","189.065853968","211.047798596","206.092403074","187.051301064",247.072430432,0.271,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72416",{"$error":"#N/A"},"acifluorfen-methyl",{"$error":"#N/A"},"50594-67-7",{"$error":"#N/A"},"COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O",false,"cp_cat;tedx2","AHGMXAFUHVRQAD-UHFFFAOYSA-N","InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3","COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F","AHGMXAFUHVRQAD-UHFFFAOYSA-N","InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3","COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F","C15H9Cl1F3N1O5",0,"375.012134708","376.01941116","398.001355788","393.045960266","374.004858256",434.025987624,4.878,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 3; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["17687",{"$error":"#N/A"},"Ethyl (cyanomethyl)carbamate",{"$error":"#N/A"},"13756-48-4",{"$error":"#N/A"},"CCOC(=O)NCC#N",false,"kemimarket;reach_annex_iii","AHGQESFVDCNOGJ-UHFFFAOYSA-N","InChI=1S/C5H8N2O2/c1-2-9-5(8)7-4-3-6/h2,4H2,1H3,(H,7,8)","CCOC(=O)NCC#N","AHGQESFVDCNOGJ-UHFFFAOYSA-N","InChI=1S/C5H8N2O2/c1-2-9-5(8)7-4-3-6/h2,4H2,1H3,(H,7,8)","CCOC(=O)NCC#N","C5H8N2O2",0,"128.058577516","129.065853968","151.047798596","146.092403074","127.051301064",187.072430432,-0.203,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119618",{"$error":"#N/A"},"N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulphonyl)-2-methoxy-4-nitrobenzamide",{"$error":"#N/A"},"79893-23-5",{"$error":"#N/A"},"CCN1CCCC1CNC(=O)c2cc(c(cc2OC)[N+]([O-])=O)[S](=O)(=O)CC",false,"reach_annex_iii","AHGRUFWMUYBFSG-UHFFFAOYSA-N","InChI=1S/C17H25N3O6S/c1-4-19-8-6-7-12(19)11-18-17(21)13-9-16(27(24,25)5-2)14(20(22)23)10-15(13)26-3/h9-10,12H,4-8,11H2,1-3H3,(H,18,21)","CCN1CCCC1CNC(=O)c1cc(c(cc1OC)[N+](=O)[O-])S(=O)(=O)CC","AHGRUFWMUYBFSG-UHFFFAOYSA-N","InChI=1S/C17H25N3O6S/c1-4-19-8-6-7-12(19)11-18-17(21)13-9-16(27(24,25)5-2)14(20(22)23)10-15(13)26-3/h9-10,12H,4-8,11H2,1-3H3,(H,18,21)","CCN1CCCC1CNC(=O)c1cc(c(cc1OC)[N+](=O)[O-])S(=O)(=O)CC","C17H25N3O6S1",0,"399.14640628","400.153682732","422.13562736","417.180231838","398.139129828",458.160259196,1.932,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86142",{"$error":"#N/A"},"ranimustine",{"$error":"#N/A"},"58994-96-0",{"$error":"#N/A"},"COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O",false,"cp_cat","AHHFEZNOXOZZQA-UHFFFAOYSA-N","InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)","ClCCN(C(=O)NCC1OC(OC)C(C(C1O)O)O)N=O","AHHFEZNOXOZZQA-UHFFFAOYSA-N","InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)","ClCCN(C(=O)NCC1OC(OC)C(C(C1O)O)O)N=O","C10H18Cl1N3O7",0,"327.083327656","328.090604108","350.072548736","345.117153214","326.076051204",386.097180572,-0.987,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82718",{"$error":"#N/A"},"4-(2,3,6-Trimethylphenyl)but-3-en-2-one",{"$error":"#N/A"},"56681-06-2",{"$error":"#N/A"},"CC(=O)/C=C/c1c(C)ccc(C)c1C",false,"efsa","AHHGVKNOSDJAQN-UHFFFAOYSA-N","InChI=1S/C13H16O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-8H,1-4H3","CC(=O)C=Cc1c(C)ccc(c1C)C","AHHGVKNOSDJAQN-BQYQJAHWSA-N","InChI=1S/C13H16O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-8H,1-4H3/b8-7+","CC(=O)/C=C/c1c(C)ccc(c1C)C","C13H16O1",0,"188.120115132","189.127391584","211.109336212","206.15394069","187.11283868",247.133968048,3.482,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44744",{"$error":"#N/A"},"1,1'-isosebacoylbis(2-ethylaziridine)",{"$error":"#N/A"},"25853-47-8",{"$error":"#N/A"},"CCC1CN1C(=O)CCCCCCCCC(=O)N2CC2CC",false,"reach_annex_iii","AHHONKNNDPIASR-UHFFFAOYSA-N","InChI=1S/C18H32N2O2/c1-3-15-13-19(15)17(21)11-9-7-5-6-8-10-12-18(22)20-14-16(20)4-2/h15-16H,3-14H2,1-2H3","CCC1CN1C(=O)CCCCCCCCC(=O)N1CC1CC","AHHONKNNDPIASR-UHFFFAOYSA-N","InChI=1S/C18H32N2O2/c1-3-15-13-19(15)17(21)11-9-7-5-6-8-10-12-18(22)20-14-16(20)4-2/h15-16H,3-14H2,1-2H3","CCC1CN1C(=O)CCCCCCCCC(=O)N1CC1CC","C18H32N2O2",0,"308.246378284","309.253654736","331.235599364","326.280203842","307.239101832",367.2602312,3.362,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["105696","115734","3-methylpentane-1,3,5-triol, sodium salt","1,3,5-Pentanetriol, 3-methyl-;3-methylpentane-1,3,5-triol","68683-37-4","7564-64-9","[Na+].CC(O)(CCO)CC[O-];CC(O)(CCO)CCO",false,"reach_annex_iii;kemimarket","AHHQDHCTHYTBSV-UHFFFAOYSA-N","InChI=1S/C6H14O3/c1-6(9,2-4-7)3-5-8/h7-9H,2-5H2,1H3","OCCC(CCO)(O)C","AHHQDHCTHYTBSV-UHFFFAOYSA-N","InChI=1S/C6H14O3/c1-6(9,2-4-7)3-5-8/h7-9H,2-5H2,1H3","OCCC(CCO)(O)C","C6H14O3",0,"134.094294308","135.10157076","157.083515388","152.128119866","133.087017856",193.108147224,-0.747,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72100",{"$error":"#N/A"},"1,2-epoxypropane","1,3-Propylene oxide","503-30-0",{"$error":"#N/A"},"C1COC1",false,"kemimarket;tox21sl;reach_annex_iii","AHHWIHXENZJRFG-UHFFFAOYSA-N","InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2","C1CCO1","AHHWIHXENZJRFG-UHFFFAOYSA-N","InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2","C1CCO1","C3H6O1",0,"58.041864812","59.049141264","81.031085892","76.07569037","57.03458836",117.055717728,0.168,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["126354","126355","Methyl ((2-((2-bromoethyl)amino)carbonyl)phenyl)carbamate","Methyl [[2-[(2-bromoethyl)amino]carbonyl]phenyl]carbamate","84962-73-2",{"$error":"#N/A"},"COC(=O)NC1=CC=CC=C1C(=O)NCCBr;COC(=O)Nc1ccccc1C(=O)NCCBr",false,"kemimarket;reach_annex_iii","AHIKPEJVPTVDJE-UHFFFAOYSA-N","InChI=1S/C11H13BrN2O3/c1-17-11(16)14-9-5-3-2-4-8(9)10(15)13-7-6-12/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)","BrCCNC(=O)c1ccccc1NC(=O)OC","AHIKPEJVPTVDJE-UHFFFAOYSA-N","InChI=1S/C11H13BrN2O3/c1-17-11(16)14-9-5-3-2-4-8(9)10(15)13-7-6-12/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)","BrCCNC(=O)c1ccccc1NC(=O)OC","C11H13Br1N2O3",0,"300.010955196","301.018231648","323.000176276","318.044780754","299.003678744",359.024808112,2.384,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101551",{"$error":"#N/A"},"1,3-bis[(4-aminophenyl)methylene]-5-methylcyclohexan-1-one dihydrochloride",{"$error":"#N/A"},"67939-85-9",{"$error":"#N/A"},"[H+].[H+].[Cl-].[Cl-].CC1C\\C(=C/c2ccc(N)cc2)C(=O)C(/C1)=C\\c3ccc(N)cc3",false,"reach_annex_iii","AHILZYFVSFKAKS-UHFFFAOYSA-N","InChI=1S/C21H22N2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11,22-23H2,1H3","CC1CC(=Cc2ccc(cc2)N)C(=O)C(=Cc2ccc(cc2)N)C1","AHILZYFVSFKAKS-BQWARBPISA-N","InChI=1S/C21H22N2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11,22-23H2,1H3/b17-12-,18-13+","CC1C/C(=C/c2ccc(cc2)N)/C(=O)/C(=C/c2ccc(cc2)N)/C1","C21H22N2O1",0,"318.173213344","319.180489796","341.162434424","336.207038902","317.165936892",377.18706626,3.375,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72050","72051;72052","4-(Diglycidylamino)phenyl glycidyl ether","p-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline;Oxiranemethanamine, N-[4-(oxiranylmethoxy)phenyl]-","5026-74-4",{"$error":"#N/A"},"C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1;C(Oc1ccc(cc1)N(CC1CO1)CC1CO1)C1CO1;C1OC1COc2ccc(cc2)N(CC3CO3)CC4CO4",false,"kemimarket;stoffident;tox21sl;toxcast;norman;cp_cat;oecd_hpv","AHIPJALLQVEEQF-UHFFFAOYSA-N","InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2","C1OC1COc1ccc(cc1)N(CC1CO1)CC1CO1","AHIPJALLQVEEQF-UHFFFAOYSA-N","InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2","C1OC1COc1ccc(cc1)N(CC1CO1)CC1CO1","C15H19N1O4",0,"277.131408098","278.13868455","300.120629178","295.165233656","276.124131646",336.145261014,1.057,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"epoxy = 1","epoxie = 1","manufacturing = 10; adhesive = 5; machines = 5; building_material = 3; absorbent = 1; adsorbent = 1; automotive = 1; industrial_manufacturing_ACToRUseDB = 1; paint = 1; plastics = 1; raw_material = 1","SPIN detpcat = 6; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 4; SPIN UC62 = 4; SPIN NACE = 3; SPIN Industrial sector = 2; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["7186","7187","6-Methyl-2-pyridinecarboxaldehyde","6-methylpyridine-2-carbaldehyde","1122-72-1",{"$error":"#N/A"},"CC1=CC=CC(C=O)=N1;Cc1cccc(C=O)n1",false,"kemimarket;reach_annex_iii","AHISYUZBWDSPQL-UHFFFAOYSA-N","InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3","O=Cc1cccc(n1)C","AHISYUZBWDSPQL-UHFFFAOYSA-N","InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3","O=Cc1cccc(n1)C","C7H7N1O1",0,"121.052763854","122.060040306","144.041984934","139.086589412","120.045487402",180.06661677,0.87,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56366",{"$error":"#N/A"},"2-bromo-1,1-diethoxypropane",{"$error":"#N/A"},"3400-55-3",{"$error":"#N/A"},"CCOC(OCC)C(C)Br",false,"reach_annex_iii","AHIUAFXWZKCJLR-UHFFFAOYSA-N","InChI=1S/C7H15BrO2/c1-4-9-7(6(3)8)10-5-2/h6-7H,4-5H2,1-3H3","CCOC(C(Br)C)OCC","AHIUAFXWZKCJLR-UHFFFAOYSA-N","InChI=1S/C7H15BrO2/c1-4-9-7(6(3)8)10-5-2/h6-7H,4-5H2,1-3H3","CCOC(C(Br)C)OCC","C7H15Br1O2",0,"210.02554262","211.032819072","233.0147637","228.059368178","209.018266168",269.039395536,2.25,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["145264",{"$error":"#N/A"},"Amisulpride-met 30 -543",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"S(=O)(c1c(NC3OC(C(O)=O)C(C(C3O)O)=O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O",false,"norman","AHJFLAJHZUVWBY-UHFFFAOYSA-N","InChI=1S/C23H33N3O10S/c1-4-26-8-6-7-12(26)11-24-21(30)13-9-16(37(33,34)5-2)14(10-15(13)35-3)25-22-19(29)17(27)18(28)20(36-22)23(31)32/h9-10,12,17,19-20,22,25,27,29H,4-8,11H2,1-3H3,(H,24,30)(H,31,32)","CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(=O)C(C1O)O)S(=O)(=O)CC","AHJFLAJHZUVWBY-UHFFFAOYSA-N","InChI=1S/C23H33N3O10S/c1-4-26-8-6-7-12(26)11-24-21(30)13-9-16(37(33,34)5-2)14(10-15(13)35-3)25-22-19(29)17(27)18(28)20(36-22)23(31)32/h9-10,12,17,19-20,22,25,27,29H,4-8,11H2,1-3H3,(H,24,30)(H,31,32)","CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(=O)C(C1O)O)S(=O)(=O)CC","C23H33N3O10S1",0,"543.188665016","544.195941468","566.177886096","561.222490574","542.181388564",602.202517932,1.322,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["111542","111543;111544;111545","1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane","p,p'-DDD;P,P'-DDD;4,4?-DDD;TDE;p , p'-DDD","72-54-8",{"$error":"#N/A"},"C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl;ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1;ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1;ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2",false,"efsa;dntscreen;heromap;iris;kemimarket;nemilist;nistsrm2585;oehha;pprtvweb;scdm;stoffident;tox21sl;toxcast;t3db;norman;reach_annex_iii;cp_cat;ec_eds;tedx2","AHJKRLASYNVKDZ-UHFFFAOYSA-N","InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H","ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl","AHJKRLASYNVKDZ-UHFFFAOYSA-N","InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H","ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl","C14H10Cl4",0,"317.95366116","318.960937612","340.94288224","335.987486718","316.946384708",376.967514076,5.995,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 45; food_residue = 22; detected = 12; drinking_water_contaminant = 12; ground_water_contaminant = 3; consumer_use_ACToRUseDB = 1; fish = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 66; ACToR UseDB = 2; Human Toxome Project (HTP) = 1"]
["24267",{"$error":"#N/A"},"2-bromo-1,3,4,5-tetrafluorobenzene",{"$error":"#N/A"},"1559-86-0",{"$error":"#N/A"},"Fc1cc(F)c(Br)c(F)c1F",false,"reach_annex_iii","AHJRONLVHNFUNH-UHFFFAOYSA-N","InChI=1S/C6HBrF4/c7-4-2(8)1-3(9)5(10)6(4)11/h1H","Fc1c(F)cc(c(c1F)Br)F","AHJRONLVHNFUNH-UHFFFAOYSA-N","InChI=1S/C6HBrF4/c7-4-2(8)1-3(9)5(10)6(4)11/h1H","Fc1c(F)cc(c(c1F)Br)F","C6H1Br1F4",0,"227.919775732","228.927052184","250.908996812","245.95360129","226.91249928",286.933628648,3.464,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109836","109837","1,3,2-Dioxaphosphorinane, 2,2'-[(2,2-dimethyl-1,3-propanediyl)bis(oxy)]bis[5,5-dimethyl-, 2,2'-dioxide","2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(oxy)]bis[5,5-dimethyl-1,3,2-dioxaphosphorinane] 2,2'-dioxide","70942-40-4",{"$error":"#N/A"},"CC(C)(COP1(=O)OCC(C)(C)CO1)COP1(=O)OCC(C)(C)CO1;CC1(C)CO[P](=O)(OC1)OCC(C)(C)CO[P]2(=O)OCC(C)(C)CO2",false,"kemimarket;reach_annex_iii","AHJVKARLZRURJT-UHFFFAOYSA-N","InChI=1S/C15H30O8P2/c1-13(2,7-18-24(16)20-9-14(3,4)10-21-24)8-19-25(17)22-11-15(5,6)12-23-25/h7-12H2,1-6H3","CC(COP1(=O)OCC(CO1)(C)C)(COP1(=O)OCC(CO1)(C)C)C","AHJVKARLZRURJT-UHFFFAOYSA-N","InChI=1S/C15H30O8P2/c1-13(2,7-18-24(16)20-9-14(3,4)10-21-24)8-19-25(17)22-11-15(5,6)12-23-25/h7-12H2,1-6H3","CC(COP1(=O)OCC(CO1)(C)C)(COP1(=O)OCC(CO1)(C)C)C","C15H30O8P2",0,"400.1415909","401.148867352","423.13081198","418.175416458","399.134314448",459.155443816,1.14,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29205",{"$error":"#N/A"},"4-methyl-2-propyl-1,3-dioxane",{"$error":"#N/A"},"1745-87-5",{"$error":"#N/A"},"CCCC1OCCC(C)O1",false,"reach_annex_iii","AHJYOYDRGYJRDR-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-3-4-8-9-6-5-7(2)10-8/h7-8H,3-6H2,1-2H3","CCCC1OCCC(O1)C","AHJYOYDRGYJRDR-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-3-4-8-9-6-5-7(2)10-8/h7-8H,3-6H2,1-2H3","CCCC1OCCC(O1)C","C8H16O2",0,"144.115029752","145.122306204","167.104250832","162.14885531","143.1077533",203.128882668,1.962,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88056","88057","Anthragallol","1,2,3-trihydroxyanthraquinone","602-64-2",{"$error":"#N/A"},"OC1=C(O)C(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1;Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O",false,"kemimarket;reach_annex_iii","AHKDJQYHVWSRLT-UHFFFAOYSA-N","InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H","O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O","AHKDJQYHVWSRLT-UHFFFAOYSA-N","InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H","O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O","C14H8O5",0,"256.037173356","257.044449808","279.026394436","274.070998914","255.029896904",315.051026272,2.48,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80019","80020","2,6-Dimethoxynaphthalene","2,6-dimethoxynaphthalene","5486-55-5",{"$error":"#N/A"},"COC1=CC2=C(C=C1)C=C(OC)C=C2;COc1ccc2cc(OC)ccc2c1",false,"kemimarket;reach_annex_iii","AHKDVDYNDXGFPP-UHFFFAOYSA-N","InChI=1S/C12H12O2/c1-13-11-5-3-10-8-12(14-2)6-4-9(10)7-11/h3-8H,1-2H3","COc1ccc2c(c1)ccc(c2)OC","AHKDVDYNDXGFPP-UHFFFAOYSA-N","InChI=1S/C12H12O2/c1-13-11-5-3-10-8-12(14-2)6-4-9(10)7-11/h3-8H,1-2H3","COc1ccc2c(c1)ccc(c2)OC","C12H12O2",0,"188.083729624","189.091006076","211.072950704","206.117555182","187.076453172",247.09758254,3.118,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93395",{"$error":"#N/A"},"tert-butyl [R-(R*,S*)]-[1-[[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl]-2-hydroxypropyl]carbamate",{"$error":"#N/A"},"63076-44-8",{"$error":"#N/A"},"CC(O)C(NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O",false,"reach_annex_iii","AHKOXQQXRXTKKD-UHFFFAOYSA-N","InChI=1S/C13H20N2O7/c1-7(16)10(14-12(20)21-13(2,3)4)11(19)22-15-8(17)5-6-9(15)18/h7,10,16H,5-6H2,1-4H3,(H,14,20)","CC(C(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)O","AHKOXQQXRXTKKD-UHFFFAOYSA-N","InChI=1S/C13H20N2O7/c1-7(16)10(14-12(20)21-13(2,3)4)11(19)22-15-8(17)5-6-9(15)18/h7,10,16H,5-6H2,1-4H3,(H,14,20)","CC(C(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)O","C13H20N2O7",0,"316.127051","317.134327452","339.11627208","334.160876558","315.119774548",375.140903916,-0.552,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106294",{"$error":"#N/A"},"N-[6-[(2-cyano-4,6-dinitrophenyl)azo]-1-ethyl-1,2,3,4-tetrahydro-2,2,4-trimethylquinolin-7-yl]propionamide",{"$error":"#N/A"},"68900-95-8",{"$error":"#N/A"},"CCN1c2cc(NC(=O)CC)c(cc2C(C)CC1(C)C)N=Nc3c(cc(cc3[N+]([O-])=O)[N+]([O-])=O)C#N",false,"reach_annex_iii","AHKSRSQWXRJWII-UHFFFAOYSA-N","InChI=1S/C24H27N7O5/c1-6-22(32)26-18-11-20-17(14(3)12-24(4,5)29(20)7-2)10-19(18)27-28-23-15(13-25)8-16(30(33)34)9-21(23)31(35)36/h8-11,14H,6-7,12H2,1-5H3,(H,26,32)","CCC(=O)Nc1cc2c(cc1N=Nc1c(C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(C)CC(N2CC)(C)C","AHKSRSQWXRJWII-UHFFFAOYSA-N","InChI=1S/C24H27N7O5/c1-6-22(32)26-18-11-20-17(14(3)12-24(4,5)29(20)7-2)10-19(18)27-28-23-15(13-25)8-16(30(33)34)9-21(23)31(35)36/h8-11,14H,6-7,12H2,1-5H3,(H,26,32)","CCC(=O)Nc1cc2c(cc1N=Nc1c(C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(C)CC(N2CC)(C)C","C24H27N7O5",0,"493.207367034","494.214643486","516.196588114","511.241192592","492.200090582",552.22121995,5.491,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6717","142029","ORLISTAT","Orlistat","111397-16-1","96829-58-2","CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O",false,"cp_cat;massbankref;nemilist;stoffident;swisspharma;tox21sl;norman","AHLBNYSZXLDEJQ-UHFFFAOYSA-N","InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)","CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O","AHLBNYSZXLDEJQ-FWEHEUNISA-N","InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1","CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O","C29H53N1O5",0,"495.392373806","496.399650258","518.381594886","513.426199364","494.385097354",554.406226722,10.261,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 13; drug_ACToRUseDB = 2; food = 2; antiobesity = 1; enzyme_inhibitor = 1","ACToR Assays and Lists = 13; ACToR UseDB = 2; Drugbank = 2"]
["50171",{"$error":"#N/A"},"5-acetyldihydrofuran-2(3H)-one",{"$error":"#N/A"},"29393-32-6",{"$error":"#N/A"},"CC(=O)C1CCC(=O)O1",false,"reach_annex_iii","AHLDCEZSQNGEFT-UHFFFAOYSA-N","InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3","O=C1CCC(O1)C(=O)C","AHLDCEZSQNGEFT-UHFFFAOYSA-N","InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3","O=C1CCC(O1)C(=O)C","C6H8O3",0,"128.047344116","129.054620568","151.036565196","146.081169674","127.040067664",187.061197032,-0.031,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10050","10051","1H-Imidazole-2-carbonitrile, 5-chloro-4-(4-methylphenyl)-","Cyazofamid metabolite (CCIM)","120118-14-1",{"$error":"#N/A"},"Cc1ccc(cc1)-c1nc([nH]c1Cl)C#N;Clc1c(nc(C#N)n1)c2ccc(cc2)C",false,"norman;efsa","AHLIZUWPYRQFHY-UHFFFAOYSA-N","InChI=1S/C11H8ClN3/c1-7-2-4-8(5-3-7)10-11(12)15-9(6-13)14-10/h2-5H,1H3,(H,14,15)","N#Cc1nc(c([nH]1)Cl)c1ccc(cc1)C","AHLIZUWPYRQFHY-UHFFFAOYSA-N","InChI=1S/C11H8ClN3/c1-7-2-4-8(5-3-7)10-11(12)15-9(6-13)14-10/h2-5H,1H3,(H,14,15)","N#Cc1nc(c([nH]1)Cl)c1ccc(cc1)C","C11H8Cl1N3",0,"217.040674996","218.047951448","240.029896076","235.074500554","216.033398544",276.054527912,3.031,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["68415","73835;88144;91741;108529;108530","L-ornithine monohydrobromide","L-ornithine 2-oxoglutarate (2:1);L-ornithine acetate;L-ornithine dihydrochloride;Ornithine;L-Ornithine;ORNITHINE;L-ornithine","44805-33-6","5144-42-3;60259-81-6;6211-16-1;70-26-8","[Br-].NCCC[C@H](N)C(O)=O.[H+];NCCC[C@H](N)C(O)=O.OC(=O)CCC(=O)C(O)=O.OC(=O)CCC(=O)C(O)=O;CC(O)=O.NCCC[C@H](N)C(O)=O;[Cl-].[Cl-].NCCC[C@H](N)C(O)=O.[H+].[H+];[H][C@](N)(CCCN)C(O)=O;NCCC[C@H](N)C(O)=O",false,"reach_annex_iii;cp_cat;t3db;eucosmetics;mzclouddb","AHLPHDHHMVZTML-UHFFFAOYSA-N","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","NC(C(=O)O)CCCN","AHLPHDHHMVZTML-BYPYZUCNSA-N","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","N[C@H](C(=O)O)CCCN","C5H12N2O2",0,"132.089877644","133.097154096","155.079098724","150.123703202","131.082601192",191.10373056,-3.307,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; dietary_supplement = 2; human_metabolite = 2; drug_ACToRUseDB = 1; essential_amino_acid = 1","ACToR Assays and Lists = 5; Drugbank = 3; ACToR UseDB = 1"]
["27422",{"$error":"#N/A"},"D-(-)-2,5-diaminopentanoic acid",{"$error":"#N/A"},"16682-12-5",{"$error":"#N/A"},"[Cl-].NCCC[C@@H](N)C(O)=O.[H+]",false,"reach_annex_iii","AHLPHDHHMVZTML-UHFFFAOYSA-N","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","NC(C(=O)O)CCCN","AHLPHDHHMVZTML-SCSAIBSYSA-N","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1","N[C@@H](C(=O)O)CCCN","C5H12N2O2",0,"132.089877644","133.097154096","155.079098724","150.123703202","131.082601192",191.10373056,-3.307,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["4832","53666;57342;90385;108531","DL-ornithine monohydrochloride","ORNITHINE HCL;L-(+)-2,5-diaminopentanoic acid;D-ornithine;DL-ornithine;Ornithine;L-Ornithine;ORNITHINE;L-ornithine","1069-31-4","3184-13-2;348-66-3;616-07-9;70-26-8","[H+].[Cl-].NCCCC(N)C(O)=O;NCCCC(N)C(O)=O",false,"reach_annex_iii;cosing;cp_cat;norman","AHLPHDHHMVZTML-UHFFFAOYSA-N","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","NC(C(=O)O)CCCN","AHLPHDHHMVZTML-UHFFFAOYSA-N","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","NC(C(=O)O)CCCN","C5H12N2O2",0,"132.089877644","133.097154096","155.079098724","150.123703202","131.082601192",191.10373056,-3.307,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36937","36938","Ethanol, 2,2'-[(3-methylphenyl)imino]bis-, diacetate (ester)","2,2'-[(3-methylphenyl)imino]bisethyl diacetate","21615-36-1",{"$error":"#N/A"},"CC(=O)OCCN(CCOC(C)=O)C1=CC=CC(C)=C1;CC(=O)OCCN(CCOC(C)=O)c1cccc(C)c1",false,"kemimarket;reach_annex_iii","AHLUBQCOAONRMZ-UHFFFAOYSA-N","InChI=1S/C15H21NO4/c1-12-5-4-6-15(11-12)16(7-9-19-13(2)17)8-10-20-14(3)18/h4-6,11H,7-10H2,1-3H3","CC(=O)OCCN(c1cccc(c1)C)CCOC(=O)C","AHLUBQCOAONRMZ-UHFFFAOYSA-N","InChI=1S/C15H21NO4/c1-12-5-4-6-15(11-12)16(7-9-19-13(2)17)8-10-20-14(3)18/h4-6,11H,7-10H2,1-3H3","CC(=O)OCCN(c1cccc(c1)C)CCOC(=O)C","C15H21N1O4",0,"279.147058162","280.154334614","302.136279242","297.18088372","278.13978171",338.160911078,2.73,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68107",{"$error":"#N/A"},"dopaquinone",{"$error":"#N/A"},"4430-97-1",{"$error":"#N/A"},"N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O",false,"cp_cat","AHMIDUVKSGCHAU-UHFFFAOYSA-N","InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)","OC(=O)C(CC1=CC(=O)C(=O)C=C1)N","AHMIDUVKSGCHAU-LURJTMIESA-N","InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1","OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1)N","C9H9N1O4",0,"195.053157778","196.06043423","218.042378858","213.086983336","194.045881326",254.067010694,-3.674,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6334",{"$error":"#N/A"},"L-Dopaquinone",{"$error":"#N/A"},"110810-88-3",{"$error":"#N/A"},"NC(CC1=CC(=O)C(=O)C=C1)C(O)=O",false,"t3db","AHMIDUVKSGCHAU-UHFFFAOYSA-N","InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)","OC(=O)C(CC1=CC(=O)C(=O)C=C1)N","AHMIDUVKSGCHAU-UHFFFAOYSA-N","InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)","OC(=O)C(CC1=CC(=O)C(=O)C=C1)N","C9H9N1O4",0,"195.053157778","196.06043423","218.042378858","213.086983336","194.045881326",254.067010694,-3.674,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14209",{"$error":"#N/A"},"Boldenone undecylenate","Boldenone undec-10-enoate;boldenone undec-10-enoate","13103-34-9",{"$error":"#N/A"},"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C",false,"kemimarket","AHMMSNQYOPMLSX-UHFFFAOYSA-N","InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3","C=CCCCCCCCCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)C=CC12C","AHMMSNQYOPMLSX-CNQKSJKFSA-N","InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1","C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C","C30H44O3",0,"452.329045268","453.33632172","475.318266348","470.362870826","451.321768816",511.342898184,9.282,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; food = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["14210",{"$error":"#N/A"},"Boldenone undecylenate","Boldenone undec-10-enoate;boldenone undec-10-enoate","13103-34-9",{"$error":"#N/A"},"CC12CC[C@H]3C(CCC4=CC(=O)C=CC34C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C",false,"reach_annex_iii;cp_cat","AHMMSNQYOPMLSX-UHFFFAOYSA-N","InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3","C=CCCCCCCCCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)C=CC12C","AHMMSNQYOPMLSX-KEZAGTACSA-N","InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1","C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2C1(C)CC[C@H]1C2CCC2=CC(=O)C=CC12C","C30H44O3",0,"452.329045268","453.33632172","475.318266348","470.362870826","451.321768816",511.342898184,9.282,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34617",{"$error":"#N/A"},"6-methyl-1,2,3,5-tetrahydro-s-indacene","1,2,3,5-tetrahydro-6-methyl-s-indacene","202667-45-6",{"$error":"#N/A"},"CC1=CC2=C(C1)C=C1CCCC1=C2",false,"kemimarket","AHMSERHYRMNFKO-UHFFFAOYSA-N","InChI=1S/C13H14/c1-9-5-12-7-10-3-2-4-11(10)8-13(12)6-9/h5,7-8H,2-4,6H2,1H3","CC1=Cc2c(C1)cc1c(c2)CCC1","AHMSERHYRMNFKO-UHFFFAOYSA-N","InChI=1S/C13H14/c1-9-5-12-7-10-3-2-4-11(10)8-13(12)6-9/h5,7-8H,2-4,6H2,1H3","CC1=Cc2c(C1)cc1c(c2)CCC1","C13H14",0,"170.109550448","171.1168269","193.098771528","188.143376006","169.102273996",229.123403364,3.945,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57810",{"$error":"#N/A"},"1-ethylpiperidin-4-ol","1-Ethylpiperidin-4-ol","3518-83-0",{"$error":"#N/A"},"CCN1CCC(O)CC1",false,"kemimarket;reach_annex_iii","AHOJTPZHHMJMCW-UHFFFAOYSA-N","InChI=1S/C7H15NO/c1-2-8-5-3-7(9)4-6-8/h7,9H,2-6H2,1H3","CCN1CCC(CC1)O","AHOJTPZHHMJMCW-UHFFFAOYSA-N","InChI=1S/C7H15NO/c1-2-8-5-3-7(9)4-6-8/h7,9H,2-6H2,1H3","CCN1CCC(CC1)O","C7H15N1O1",0,"129.11536411","130.122640562","152.10458519","147.149189668","128.108087658",188.129217026,0.32,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13330","13331","9,10-Anthracenedione, 1-(butylamino)-","1-(butylamino)anthraquinone","129-45-3",{"$error":"#N/A"},"CCCCNC1=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O;CCCCNc1cccc2C(=O)c3ccccc3C(=O)c12",false,"kemimarket;reach_annex_iii","AHOSCUOPPDQVDR-UHFFFAOYSA-N","InChI=1S/C18H17NO2/c1-2-3-11-19-15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10,19H,2-3,11H2,1H3","CCCCNc1cccc2c1C(=O)c1ccccc1C2=O","AHOSCUOPPDQVDR-UHFFFAOYSA-N","InChI=1S/C18H17NO2/c1-2-3-11-19-15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10,19H,2-3,11H2,1H3","CCCCNc1cccc2c1C(=O)c1ccccc1C2=O","C18H17N1O2",0,"279.125928794","280.133205246","302.115149874","297.159754352","278.118652342",338.13978171,4.104,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6211","91137;91138;91139;91140;95285;118636;118637","Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, hydrate (2:2:1), (3S,4R)-","(-)-trans-4R-(4'-fluorophenyl)-3S-[(3',4'-methylenedioxyphenoxy) methyl] piperidine hydrochloride hemihydrate;Paroxetine;paroxetine;(3S,4R)-3-(1,3-benzodioxol-5-yloxy)methyl-4-(4-fluorophenyl)-piperidine hydrochloride;Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride (1:1), (3S,4R)-;Paroxetine hydrochloride [USP]","110429-35-1","61869-08-7;63952-24-9;78246-49-8","Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3;[H][C@@]1(COC2=CC3=C(OCO3)C=C2)CNCC[C@@]1([H])C1=CC=C(F)C=C1;c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F;FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1;[Cl-].Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3.[H+];Cl.FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1",false,"reach_annex_iii;cp_cat;t3db;norman;frenchlist;massbankref;mzclouddb;nemilist;normanct15;normanpri;stoffident;swisspharma;tox21sl;ujibade;kemimarket","AHOUBRCZNHFOSL-UHFFFAOYSA-N","InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2","Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2","AHOUBRCZNHFOSL-YOEHRIQHSA-N","InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1","Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2","C19H20F1N1O3",0,"329.14272171","330.149998162","352.13194279","347.176547268","328.135445258",388.156574626,3.319,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 17; antidepressant = 2; detected = 2; drinking_water_contaminant = 2; food = 2; drug_ACToRUseDB = 1; selective_serotonin_reuptake_inhibitor = 1; serotonin_uptake_inhibitor = 1","ACToR Assays and Lists = 15; Drugbank = 4; ACToR UseDB = 1"]
["81003",{"$error":"#N/A"},"1-chlorobutane-2,3-dione","1-Chlorobutane-2,3-dione","5559-62-6",{"$error":"#N/A"},"CC(=O)C(=O)CCl",false,"kemimarket;reach_annex_iii","AHPSZWVDPABXPI-UHFFFAOYSA-N","InChI=1S/C4H5ClO2/c1-3(6)4(7)2-5/h2H2,1H3","CC(=O)C(=O)CCl","AHPSZWVDPABXPI-UHFFFAOYSA-N","InChI=1S/C4H5ClO2/c1-3(6)4(7)2-5/h2H2,1H3","CC(=O)C(=O)CCl","C4H5Cl1O2",0,"119.99780711","121.005083562","142.98702819","138.031632668","118.990530658",179.011660026,0.073,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123452",{"$error":"#N/A"},"2'-(2-methylbenzoyl)-1-naphthohydrazide",{"$error":"#N/A"},"83803-93-4",{"$error":"#N/A"},"Cc1ccccc1C(=O)NNC(=O)c2cccc3ccccc23",false,"reach_annex_iii","AHQMKZONOSYJCI-UHFFFAOYSA-N","InChI=1S/C19H16N2O2/c1-13-7-2-4-10-15(13)18(22)20-21-19(23)17-12-6-9-14-8-3-5-11-16(14)17/h2-12H,1H3,(H,20,22)(H,21,23)","O=C(c1ccccc1C)NNC(=O)c1cccc2c1cccc2","AHQMKZONOSYJCI-UHFFFAOYSA-N","InChI=1S/C19H16N2O2/c1-13-7-2-4-10-15(13)18(22)20-21-19(23)17-12-6-9-14-8-3-5-11-16(14)17/h2-12H,1H3,(H,20,22)(H,21,23)","O=C(c1ccccc1C)NNC(=O)c1cccc2c1cccc2","C19H16N2O2",0,"304.121177772","305.128454224","327.110398852","322.15500333","303.11390132",363.135030688,4.725,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34381","34382","N-((4-(Aminosulphonyl)phenyl)methyl)acetamide","N-[[4-(aminosulphonyl)phenyl]methyl]acetamide","2015-14-7",{"$error":"#N/A"},"CC(=O)NCC1=CC=C(C=C1)S(N)(=O)=O;CC(=O)NCc1ccc(cc1)[S](N)(=O)=O",false,"kemimarket;reach_annex_iii","AHQONKCJXWTTOW-UHFFFAOYSA-N","InChI=1S/C9H12N2O3S/c1-7(12)11-6-8-2-4-9(5-3-8)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)(H2,10,13,14)","CC(=O)NCc1ccc(cc1)S(=O)(=O)N","AHQONKCJXWTTOW-UHFFFAOYSA-N","InChI=1S/C9H12N2O3S/c1-7(12)11-6-8-2-4-9(5-3-8)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)(H2,10,13,14)","CC(=O)NCc1ccc(cc1)S(=O)(=O)N","C9H12N2O3S1",0,"228.056862994","229.064139446","251.046084074","246.090688552","227.049586542",287.07071591,-0.121,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112103",{"$error":"#N/A"},"Exo-2-bornanamine",{"$error":"#N/A"},"7242-92-4",{"$error":"#N/A"},"CC1O|[Os](|O1)(|OC(C)=O)(|OC(C)=O)(=O)=O",false,"reach_annex_iii","AHQRMXJRKNNEMB-UHFFFAOYSA-L","InChI=1S/3C2H4O2.2O.Os/c3*1-2(3)4;;;/h2*1H3,(H,3,4);2H,1H3;;;/q;;-2;;;+4/p-2","CC(=O)O[Os]1(=O)(=O)(OC(=O)C)OC(O1)C","AHQRMXJRKNNEMB-UHFFFAOYSA-L","InChI=1S/3C2H4O2.2O.Os/c3*1-2(3)4;;;/h2*1H3,(H,3,4);2H,1H3;;;/q;;-2;;;+4/p-2","CC(=O)O[Os]1(=O)(=O)(OC(=O)C)OC(O1)C","C6H10O8Os1",0,"401.99904798","403.006324432","424.98826906","420.032873538","400.991771528",461.012900896,0.941," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73999",{"$error":"#N/A"},"(E)-2-Octadecenal","2-Octadecenal, (2E)-;[Name confidential or not available]","51534-37-3",{"$error":"#N/A"},"CCCCCCCCCCCCCCCC=CC=O",false,"norman","AHQSSWHOKBCJFA-UHFFFAOYSA-N","InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h16-18H,2-15H2,1H3","CCCCCCCCCCCCCCCC=CC=O","AHQSSWHOKBCJFA-UHFFFAOYSA-N","InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h16-18H,2-15H2,1H3","CCCCCCCCCCCCCCCC=CC=O","C18H34O1",0,"266.260965708","267.26824216","289.250186788","284.294791266","265.253689256",325.274818624,8.678,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["142033",{"$error":"#N/A"},"1,1-dimethyl-5-methyleneheptyl valerate",{"$error":"#N/A"},"96846-65-0",{"$error":"#N/A"},"CCCCC(=O)OC(C)(C)CCCC(=C)CC",false,"reach_annex_iii","AHRBCOJLJNGMPZ-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h3,6-12H2,1-2,4-5H3","CCCCC(=O)OC(CCCC(=C)CC)(C)C","AHRBCOJLJNGMPZ-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h3,6-12H2,1-2,4-5H3","CCCCC(=O)OC(CCCC(=C)CC)(C)C","C15H28O2",0,"240.208930136","241.216206588","263.198151216","258.242755694","239.201653684",299.222783052,5.157,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89950",{"$error":"#N/A"},"17-bromo-9ß,11ß-epoxy-6ß-fluoro-21-hydroxy-16a-methylpregna-1,4-diene-3,20-dione",{"$error":"#N/A"},"61339-44-4",{"$error":"#N/A"},"C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)C35OC5C[C@]2(C)[C@@]1(Br)C(=O)CO",false,"reach_annex_iii","AHRBEUCKLPVLDF-UHFFFAOYSA-N","InChI=1S/C22H26BrFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,23)17(27)10-25/h4-5,7,11,13-14,16,18,25H,6,8-10H2,1-3H3","OCC(=O)C1(Br)C(C)CC2C1(C)CC1OC31C2CC(C1=CC(=O)C=CC31C)F","AHRBEUCKLPVLDF-HBWPZUFKSA-N","InChI=1S/C22H26BrFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,23)17(27)10-25/h4-5,7,11,13-14,16,18,25H,6,8-10H2,1-3H3/t11-,13+,14+,16-,18?,19+,20+,21+,22?/m1/s1","OCC(=O)[C@@]1(Br)[C@H](C)C[C@@H]2[C@]1(C)CC1OC31[C@H]2C[C@H](C1=CC(=O)C=C[C@]31C)F","C22H26Br1F1O4",0,"452.099850412","453.107126864","475.089071492","470.13367597","451.09257396",511.113703328,1.974,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66962",{"$error":"#N/A"},"1,1'-dithiodipropan-2-ol",{"$error":"#N/A"},"42589-21-9",{"$error":"#N/A"},"CC(O)CSSCC(C)O",false,"reach_annex_iii","AHRDMVQGWCOCQL-UHFFFAOYSA-N","InChI=1S/C6H14O2S2/c1-5(7)3-9-10-4-6(2)8/h5-8H,3-4H2,1-2H3","CC(CSSCC(O)C)O","AHRDMVQGWCOCQL-UHFFFAOYSA-N","InChI=1S/C6H14O2S2/c1-5(7)3-9-10-4-6(2)8/h5-8H,3-4H2,1-2H3","CC(CSSCC(O)C)O","C6H14O2S2",0,"182.043521148","183.0507976","205.032742228","200.077346706","181.036244696",241.057374064,0.938,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61109",{"$error":"#N/A"},"Propyl dichloroacetate",{"$error":"#N/A"},"37587-81-8",{"$error":"#N/A"},"CCCOC(=O)C(Cl)Cl",false,"kemimarket;reach_annex_iii","AHRFMMRLDGAHBM-UHFFFAOYSA-N","InChI=1S/C5H8Cl2O2/c1-2-3-9-5(8)4(6)7/h4H,2-3H2,1H3","CCCOC(=O)C(Cl)Cl","AHRFMMRLDGAHBM-UHFFFAOYSA-N","InChI=1S/C5H8Cl2O2/c1-2-3-9-5(8)4(6)7/h4H,2-3H2,1H3","CCCOC(=O)C(Cl)Cl","C5H8Cl2O2",0,"169.990134916","170.997411368","192.979355996","188.023960474","168.982858464",229.003987832,1.673,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110603","110604","2-Methylallyl butyrate","2-methylallyl butyrate","7149-29-3",{"$error":"#N/A"},"CCCC(=O)OCC(=C)C;CCCC(=O)OCC(C)=C",false,"efsa;kemimarket;reach_annex_iii;cp_cat","AHRIFIYGSJEEKU-UHFFFAOYSA-N","InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3","CCCC(=O)OCC(=C)C","AHRIFIYGSJEEKU-UHFFFAOYSA-N","InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3","CCCC(=O)OCC(=C)C","C8H14O2",0,"142.099379688","143.10665614","165.088600768","160.133205246","141.092103236",201.113232604,1.529,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 5","flavorant = 5","food_additive = 2; food_contact = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["128701",{"$error":"#N/A"},"Ethyl 5-chloro-2-oxo-2H-benzothiazole-3-acetate",{"$error":"#N/A"},"85750-08-9",{"$error":"#N/A"},"CCc1c(Cl)ccc2SC(=O)N(CC([O-])=O)c12",false,"reach_annex_iii","AHRRJMQIXOBCNK-UHFFFAOYSA-N","InChI=1S/C11H10ClNO3S/c1-2-6-7(12)3-4-8-10(6)13(5-9(14)15)11(16)17-8/h3-4H,2,5H2,1H3,(H,14,15)","CCc1c(Cl)ccc2c1n(CC(=O)O)c(=O)s2","AHRRJMQIXOBCNK-UHFFFAOYSA-N","InChI=1S/C11H10ClNO3S/c1-2-6-7(12)3-4-8-10(6)13(5-9(14)15)11(16)17-8/h3-4H,2,5H2,1H3,(H,14,15)","CCc1c(Cl)ccc2c1n(CC(=O)O)c(=O)s2","C11H10Cl1N1O3S1",0,"271.00699163","272.014268082","293.99621271","289.040817188","269.999715178",330.020844546,2.059,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109092",{"$error":"#N/A"},"Benzyl (S)-[4-(amidinoamino)-1-[[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino]carbonyl]butyl]carbamate monohydrochloride","Benzyl (S)-(4-(amidinoamino)-1-(((4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino)carbonyl)butyl)carbamate monohydrochloride","70375-22-3",{"$error":"#N/A"},"Cl.CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC1=CC=CC=C1)=C2",false,"kemimarket","AHRSQSTVNGDOMZ-UHFFFAOYSA-N","InChI=1S/C24H27N5O5/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)28-22(31)19(8-5-11-27-23(25)26)29-24(32)33-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)","O=C(NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCN=C(N)N)OCc1ccccc1","AHRSQSTVNGDOMZ-IBGZPJMESA-N","InChI=1S/C24H27N5O5/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)28-22(31)19(8-5-11-27-23(25)26)29-24(32)33-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t19-/m0/s1","O=C(N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCN=C(N)N)OCc1ccccc1","C24H27N5O5",0,"465.201219014","466.208495466","488.190440094","483.235044572","464.193942562",524.21507193,3.159,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109091",{"$error":"#N/A"},"Benzyl (S)-[4-(amidinoamino)-1-[[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino]carbonyl]butyl]carbamate monohydrochloride","Benzyl (S)-(4-(amidinoamino)-1-(((4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino)carbonyl)butyl)carbamate monohydrochloride","70375-22-3",{"$error":"#N/A"},"[H+].[Cl-].CC1=CC(=O)Oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)OCc3ccccc3)ccc12",false,"reach_annex_iii","AHRSQSTVNGDOMZ-UHFFFAOYSA-N","InChI=1S/C24H27N5O5/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)28-22(31)19(8-5-11-27-23(25)26)29-24(32)33-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)","O=C(NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCN=C(N)N)OCc1ccccc1","AHRSQSTVNGDOMZ-UHFFFAOYSA-N","InChI=1S/C24H27N5O5/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)28-22(31)19(8-5-11-27-23(25)26)29-24(32)33-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)","O=C(NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCN=C(N)N)OCc1ccccc1","C24H27N5O5",0,"465.201219014","466.208495466","488.190440094","483.235044572","464.193942562",524.21507193,3.159,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9842","9843;74287","Triethylene glycol dibenzoate","TRIETHYLENE GLYCOL DIBENZOATE;Ethylenebis(oxyethylene) dibenzoate","120-56-9","51747-38-7","O=C(OCCOCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1;O=C(OCCOCCOCCOC(=O)c1ccccc1)c2ccccc2",false,"kemimarket;tox21sl;toxcast;reach_annex_iii;cp_cat;cosing","AHSGHEXYEABOKT-UHFFFAOYSA-N","InChI=1S/C20H22O6/c21-19(17-7-3-1-4-8-17)25-15-13-23-11-12-24-14-16-26-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2","O=C(c1ccccc1)OCCOCCOCCOC(=O)c1ccccc1","AHSGHEXYEABOKT-UHFFFAOYSA-N","InChI=1S/C20H22O6/c21-19(17-7-3-1-4-8-17)25-15-13-23-11-12-24-14-16-26-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2","O=C(c1ccccc1)OCCOCCOCCOC(=O)c1ccccc1","C20H22O6",0,"358.141638424","359.148914876","381.130859504","376.175463982","357.134361972",417.15549134,3.326,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"plastic = 2","plasticiser = 1; viscositycontrolling = 1","manufacturing = 15; plastics = 7; adhesive = 5; paint = 4; chemical = 3; construction = 3; filler = 3; inert_ingredient = 3; pesticide = 3; rubber = 3; consumer_use = 2; food_contact = 2; furniture = 2; paper = 2; softener = 2; building_construction = 1; building_material = 1; colorant = 1; computer = 1; electronics = 1; export = 1; industrial = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; ink = 1; volatile_organic = 1; water_based = 1; water_treatment = 1","SPIN NACE = 11; SPIN detpcat = 7; SPIN Industrial sector = 7; ACToR Assays and Lists = 5; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 5; SPIN UC62 = 5; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 3; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["25200",{"$error":"#N/A"},"2,2-dimethylpropane-1,3-diyl dinonanoate",{"$error":"#N/A"},"15834-05-6",{"$error":"#N/A"},"CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC",false,"reach_annex_iii;cp_cat","AHSZBZTYLKTYJI-UHFFFAOYSA-N","InChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-21(24)26-19-23(3,4)20-27-22(25)18-16-14-12-10-8-6-2/h5-20H2,1-4H3","CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(C)C","AHSZBZTYLKTYJI-UHFFFAOYSA-N","InChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-21(24)26-19-23(3,4)20-27-22(25)18-16-14-12-10-8-6-2/h5-20H2,1-4H3","CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(C)C","C23H44O4",0,"384.323959888","385.33123634","407.313180968","402.357785446","383.316683436",443.337812804,8.656,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"lubricant = 2","SPIN detpcat = 1; SPIN UC62 = 1"]
["127409",{"$error":"#N/A"},"(4-(1,1-Dimethylethyl)cyclohexyl)methyl isobutyrate","[4-(1,1-dimethylethyl)cyclohexyl]methyl isobutyrate","85204-29-1",{"$error":"#N/A"},"CC(C)C(=O)OCC1CCC(CC1)C(C)(C)C",false,"kemimarket;reach_annex_iii","AHSZRWXANYELKG-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-11(2)14(16)17-10-12-6-8-13(9-7-12)15(3,4)5/h11-13H,6-10H2,1-5H3","O=C(C(C)C)OCC1CCC(CC1)C(C)(C)C","AHSZRWXANYELKG-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-11(2)14(16)17-10-12-6-8-13(9-7-12)15(3,4)5/h11-13H,6-10H2,1-5H3","O=C(C(C)C)OCC1CCC(CC1)C(C)(C)C","C15H28O2",0,"240.208930136","241.216206588","263.198151216","258.242755694","239.201653684",299.222783052,5.423,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90168",{"$error":"#N/A"},"Trichloromethylstyrene",{"$error":"#N/A"},"61465-75-6",{"$error":"#N/A"},"ClC(Cl)(Cl)c1ccccc1C=C",false,"reach_annex_iii","AHTDISBPEICIPT-UHFFFAOYSA-N","InChI=1S/C9H7Cl3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h2-6H,1H2","C=Cc1ccccc1C(Cl)(Cl)Cl","AHTDISBPEICIPT-UHFFFAOYSA-N","InChI=1S/C9H7Cl3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h2-6H,1H2","C=Cc1ccccc1C(Cl)(Cl)Cl","C9H7Cl3",0,"219.961333354","220.968609806","242.950554434","237.995158912","218.954056902",278.97518627,4.295,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107888",{"$error":"#N/A"},"(acetylthio)succinic anhydride",{"$error":"#N/A"},"6953-60-2",{"$error":"#N/A"},"CC(=O)SC1CC(=O)OC1=O",false,"reach_annex_iii","AHTFMWCHTGEJHA-UHFFFAOYSA-N","InChI=1S/C6H6O4S/c1-3(7)11-4-2-5(8)10-6(4)9/h4H,2H2,1H3","O=C1OC(=O)C(C1)SC(=O)C","AHTFMWCHTGEJHA-UHFFFAOYSA-N","InChI=1S/C6H6O4S/c1-3(7)11-4-2-5(8)10-6(4)9/h4H,2H2,1H3","O=C1OC(=O)C(C1)SC(=O)C","C6H6O4S1",0,"173.998679402","175.005955854","196.987900482","192.03250496","172.99140295",233.012532318,-0.501,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101469",{"$error":"#N/A"},"1-(decyloxy)decanol",{"$error":"#N/A"},"67923-56-2",{"$error":"#N/A"},"CCCCCCCCCCOC(O)CCCCCCCCC",false,"reach_annex_iii","AHTIKRKNSPTMBE-UHFFFAOYSA-N","InChI=1S/C20H42O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3","CCCCCCCCCCOC(CCCCCCCCC)O","AHTIKRKNSPTMBE-UHFFFAOYSA-N","InChI=1S/C20H42O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3","CCCCCCCCCCOC(CCCCCCCCC)O","C20H42O2",0,"314.318480584","315.325757036","337.307701664","332.352306142","313.311204132",373.3323335,9.013,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119246","119247;119248;119249","Thifensulfuron-methyl","thifensulfuron methyl;methyl 3-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoylsulfamoyl)thiophene-2-carboxylate","79277-27-3",{"$error":"#N/A"},"CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC;COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1;COC(=O)c1sccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2;COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1",false,"efsa;frenchlist;kemimarket;massbankref;mzclouddb;stoffident;tox21sl;toxcast;ujibade;reach_annex_iii;cp_cat;norman","AHTPATJNIAFOLR-UHFFFAOYSA-N","InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)","COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC","AHTPATJNIAFOLR-UHFFFAOYSA-N","InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)","COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC","C12H13N5O6S2",0,"387.030724646","388.038001098","410.019945726","405.064550204","386.023448194",446.044577562,0.337,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 30; crop = 5; active_ingredient = 4; agrochemical = 4; ground_water_contaminant = 4; agricultural = 3; detected = 2; drinking_water_contaminant = 2; food_additive = 2; animal = 1; food_residue = 1; hunting = 1; industrial_manufacturing_ACToRUseDB = 1; pesticide_ACToRUseDB = 1; pesticide_conventional = 1","ACToR Assays and Lists = 34; SPIN NACE = 4; ACToR UseDB = 2; SPIN UC62 = 1"]
["125638",{"$error":"#N/A"},"2,13-Dimethyl-3,6,9,12-tetraoxatetradecane","2,13-dimethyl-3,6,9,12-tetraoxatetradecane","84696-64-0",{"$error":"#N/A"},"CC(C)OCCOCCOCCOC(C)C",false,"kemimarket","AHTTUKMNYVZLFF-UHFFFAOYSA-N","InChI=1S/C12H26O4/c1-11(2)15-9-7-13-5-6-14-8-10-16-12(3)4/h11-12H,5-10H2,1-4H3","CC(OCCOCCOCCOC(C)C)C","AHTTUKMNYVZLFF-UHFFFAOYSA-N","InChI=1S/C12H26O4/c1-11(2)15-9-7-13-5-6-14-8-10-16-12(3)4/h11-12H,5-10H2,1-4H3","CC(OCCOCCOCCOC(C)C)C","C12H26O4",0,"234.183109312","235.190385764","257.172330392","252.21693487","233.17583286",293.196962228,1.216,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58578",{"$error":"#N/A"},"4-(1-naphthylimino)butan-2-ol",{"$error":"#N/A"},"3568-26-1",{"$error":"#N/A"},"CC(O)CC=Nc1cccc2ccccc12",false,"reach_annex_iii;cp_cat","AHTUGIHOEPIEAY-UHFFFAOYSA-N","InChI=1S/C14H15NO/c1-11(16)9-10-15-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,16H,9H2,1H3","CC(CC=Nc1cccc2c1cccc2)O","AHTUGIHOEPIEAY-UHFFFAOYSA-N","InChI=1S/C14H15NO/c1-11(16)9-10-15-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,16H,9H2,1H3","CC(CC=Nc1cccc2c1cccc2)O","C14H15N1O1",0,"213.11536411","214.122640562","236.10458519","231.149189668","212.108087658",272.129217026,2.839,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"food_contact = 1","ACToR Assays and Lists = 1"]
["55704",{"$error":"#N/A"},"1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-iodoheptane","Heptane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-iodo- (TSCA, NDSL, ENCS);Heptane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-iodo-","335-58-0",{"$error":"#N/A"},"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I",false,"pfastrier;sfishfluoro;norman;reach_annex_iii","AHUMDLIBMIYQMU-UHFFFAOYSA-N","InChI=1S/C7F15I/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23","FC(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F","AHUMDLIBMIYQMU-UHFFFAOYSA-N","InChI=1S/C7F15I/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23","FC(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F","C7F15I1",0,"495.880521","496.887797452","518.86974208","513.914346558",{"$error":"#N/A"},554.894373916,8.14,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["140529",{"$error":"#N/A"},"2,3,5-trimethyl-4-phenyltetrahydrofuran",{"$error":"#N/A"},"94291-80-2",{"$error":"#N/A"},"CC1OC(C)C(C1C)c2ccccc2",false,"reach_annex_iii","AHURUFWASMODST-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-9-10(2)14-11(3)13(9)12-7-5-4-6-8-12/h4-11,13H,1-3H3","CC1OC(C(C1C)c1ccccc1)C","AHURUFWASMODST-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-9-10(2)14-11(3)13(9)12-7-5-4-6-8-12/h4-11,13H,1-3H3","CC1OC(C(C1C)c1ccccc1)C","C13H18O1",0,"190.135765196","191.143041648","213.124986276","208.169590754","189.128488744",249.149618112,3.123,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104210","104211;104212","Dimethoxy(diphenyl)silane","dimethoxydiphenylsilane","6843-66-9",{"$error":"#N/A"},"CO[Si](OC)(C1=CC=CC=C1)C1=CC=CC=C1;CO[Si](OC)(c1ccccc1)c1ccccc1;CO[Si](OC)(c1ccccc1)c2ccccc2",false,"kemimarket;stoffident;norman;cp_cat","AHUXYBVKTIBBJW-UHFFFAOYSA-N","InChI=1S/C14H16O2Si/c1-15-17(16-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3","CO[Si](c1ccccc1)(c1ccccc1)OC","AHUXYBVKTIBBJW-UHFFFAOYSA-N","InChI=1S/C14H16O2Si/c1-15-17(16-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3","CO[Si](c1ccccc1)(c1ccccc1)OC","C14H16O2Si1",0,"244.091956242","245.099232694","267.081177322","262.1257818","243.08467979",303.105809158,4.066,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"crosslinker = 3","crosslinking = 1; curing = 1; vulcanizing = 1","manufacturing = 2; chemical = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["63946","63947","3-(4-Chlorobenzoyl)propionic acid","3-(4-chlorobenzoyl)propionic acid","3984-34-7",{"$error":"#N/A"},"OC(=O)CCC(=O)C1=CC=C(Cl)C=C1;OC(=O)CCC(=O)c1ccc(Cl)cc1",false,"kemimarket;reach_annex_iii","AHVASTJJVAYFPY-UHFFFAOYSA-N","InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)","O=C(c1ccc(cc1)Cl)CCC(=O)O","AHVASTJJVAYFPY-UHFFFAOYSA-N","InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)","O=C(c1ccc(cc1)Cl)CCC(=O)O","C10H9Cl1O3",0,"212.024021858","213.03129831","235.013242938","230.057847416","211.016745406",271.037874774,1.891,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78585",{"$error":"#N/A"},"FERROPOLIMALER",{"$error":"#N/A"},"54063-44-4",{"$error":"#N/A"},"[Fe++].COC(C)C(CC(O)=O)C(O)=O",false,"cp_cat","AHVBOAWHOXVOBQ-UHFFFAOYSA-N","InChI=1S/C7H12O5/c1-4(12-2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)","CC(C(C(=O)O)CC(=O)O)OC","AHVBOAWHOXVOBQ-UHFFFAOYSA-N","InChI=1S/C7H12O5/c1-4(12-2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)","CC(C(C(=O)O)CC(=O)O)OC","C7H12O5",0,"176.068473484","177.075749936","199.057694564","194.102299042","175.061197032",235.0823264,-0.57,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34007","34008;34009;34010;38964;83859;83958","(1a,3ß,4a,6a)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol","(1a,3a,4a,6a)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol;(1a,3ß,4ß,6a)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol;(1a,3a,4ß,6a)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol;[1S-(1a,3ß,4a,6a)]-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol;[1S-(1a,3a,4a,6a)]-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol;3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol","19898-58-9","19898-59-0;19898-60-3;19898-61-4;22556-08-7;57457-02-0;57526-47-3","CC1(C)C2CC(O)C(C)(O)CC12",false,"reach_annex_iii","AHVKNBRJVKCGKJ-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3","OC1CC2C(CC1(C)O)C2(C)C","AHVKNBRJVKCGKJ-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3","OC1CC2C(CC1(C)O)C2(C)C","C10H18O2",0,"170.130679816","171.137956268","193.119900896","188.164505374","169.123403364",229.144532732,2.155,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3209",{"$error":"#N/A"},"(1S-(1alpha,3alpha,4beta,6alpha))-3,7,7-Trimethylbicyclo(4.1.0)heptane-3,4-diol","[1S-(1a,3a,4ß,6a)]-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol","10395-46-7",{"$error":"#N/A"},"CC1(C)[C@@H]2C[C@H](O)[C@@](C)(O)C[C@H]12",false,"kemimarket;reach_annex_iii","AHVKNBRJVKCGKJ-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3","OC1CC2C(CC1(C)O)C2(C)C","AHVKNBRJVKCGKJ-VEVYYDQMSA-N","InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m1/s1","O[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C","C10H18O2",0,"170.130679816","171.137956268","193.119900896","188.164505374","169.123403364",229.144532732,2.155,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55072",{"$error":"#N/A"},"oxan-4-amine hydrochloride",{"$error":"#N/A"},"33024-60-1",{"$error":"#N/A"},"[Cl].NC1CCOCC1",false,"reach_annex_iii","AHVQYHFYQWKUKB-UHFFFAOYSA-N","InChI=1S/C5H11NO/c6-5-1-3-7-4-2-5/h5H,1-4,6H2","NC1CCOCC1","AHVQYHFYQWKUKB-UHFFFAOYSA-N","InChI=1S/C5H11NO/c6-5-1-3-7-4-2-5/h5H,1-4,6H2","NC1CCOCC1","C5H11N1O1",0,"101.084063982","102.091340434","124.073285062","119.11788954","100.07678753",160.097916898,-0.213,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32002","32003","Phenyl carbonochloridate","phenyl chloroformate;Carbonochloridic acid, phenyl ester","1885-14-9",{"$error":"#N/A"},"ClC(=O)OC1=CC=CC=C1;ClC(=O)Oc1ccccc1",false,"kemimarket;nioshicsc;stoffident;norman;cp_cat;oecd_hpv","AHWALFGBDFAJAI-UHFFFAOYSA-N","InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H","ClC(=O)Oc1ccccc1","AHWALFGBDFAJAI-UHFFFAOYSA-N","InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H","ClC(=O)Oc1ccccc1","C7H5Cl1O2",0,"155.99780711","157.005083562","178.98702819","174.031632668","154.990530658",215.011660026,2.203,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 6; agrochemical = 1; chemical = 1; consumer_use = 1; drug = 1; fertilizer = 1; lubricant = 1; pesticide = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 5; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["122211","122212","Trimethyl isocyanurate","1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl-","827-16-7",{"$error":"#N/A"},"CN1C(=O)N(C)C(=O)N(C)C1=O;CN1C(=O)N(C)C(N(C1=O)C)=O",false,"normanct15;norman","AHWDQDMGFXRVFB-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3","O=c1n(C)c(=O)n(c(=O)n1C)C","AHWDQDMGFXRVFB-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3","O=c1n(C)c(=O)n(c(=O)n1C)C","C6H9N3O3",0,"171.064391178","172.07166763","194.053612258","189.098216736","170.057114726",230.078244094,1.143,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95719","95720","1,3-Benzenediamine, 4-[2-(1-naphthalenyl)diazenyl]-","4-(1-naphthylazo)benzene-1,3-diamine","6416-57-5",{"$error":"#N/A"},"NC1=CC(N)=C(C=C1)N=NC1=C2C=CC=CC2=CC=C1;Nc1ccc(N=Nc2cccc3ccccc23)c(N)c1",false,"kemimarket;reach_annex_iii","AHWMWMNEYBHQNL-UHFFFAOYSA-N","InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2","Nc1ccc(c(c1)N)N=Nc1cccc2c1cccc2","AHWMWMNEYBHQNL-UHFFFAOYSA-N","InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2","Nc1ccc(c(c1)N)N=Nc1cccc2c1cccc2","C16H14N4",0,"262.121846488","263.12912294","285.111067568","280.155672046","261.114570036",321.135699404,3.772,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"soluble dye = 1","soluble dye = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["16662",{"$error":"#N/A"},"Mesulfen","mesulfen;THIANTHOL","135-58-0",{"$error":"#N/A"},"CC1=CC2=C(SC3=CC(C)=CC=C3S2)C=C1",false,"kemimarket;stoffident","AHXDSVSZEZHDLV-UHFFFAOYSA-N","InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3","Cc1ccc2c(c1)Sc1c(S2)cc(cc1)C","AHXDSVSZEZHDLV-UHFFFAOYSA-N","InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3","Cc1ccc2c(c1)Sc1c(S2)cc(cc1)C","C14H12S2",0,"244.038041844","245.045318296","267.027262924","262.071867402","243.030765392",303.05189476,5.264,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antimicrobial = 2","antimicrobial = 1; skinconditioning = 1","drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["89089","89090","6-Hydroxy-2-naphthyl disulfide","6,6'-dithiodi-2-naphthol","6088-51-3",{"$error":"#N/A"},"OC1=CC2=CC=C(SSC3=CC4=CC=C(O)C=C4C=C3)C=C2C=C1;Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1",false,"kemimarket;tox21sl;toxcast;reach_annex_iii","AHXGXXJEEHFHDK-UHFFFAOYSA-N","InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H","Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O","AHXGXXJEEHFHDK-UHFFFAOYSA-N","InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H","Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O","C20H14O2S2",0,"350.043521148","351.0507976","373.032742228","368.077346706","349.036244696",409.057374064,6.192,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22827",{"$error":"#N/A"},"5-Methanesulfonamidoindole-2-carboxylic acid",{"$error":"#N/A"},"150975-95-4",{"$error":"#N/A"},"C[S](=O)(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O",false,"cp_cat","AHXMYKDPQPQFMW-UHFFFAOYSA-N","InChI=1S/C10H10N2O4S/c1-17(15,16)12-7-2-3-8-6(4-7)5-9(11-8)10(13)14/h2-5,11-12H,1H3,(H,13,14)","OC(=O)c1[nH]c2c(c1)cc(cc2)NS(=O)(=O)C","AHXMYKDPQPQFMW-UHFFFAOYSA-N","InChI=1S/C10H10N2O4S/c1-17(15,16)12-7-2-3-8-6(4-7)5-9(11-8)10(13)14/h2-5,11-12H,1H3,(H,13,14)","OC(=O)c1[nH]c2c(c1)cc(cc2)NS(=O)(=O)C","C10H10N2O4S1",0,"254.03612755","255.043404002","277.02534863","272.069953108","253.028851098",313.049980466,1.043,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["127967","127968","2,6-Bis(2-isocyanato-3-((2-isocyanatophenyl)methyl)benzyl)phenyl isocyanate","2,6-bis[2-isocyanato-3-[(2-isocyanatophenyl)methyl]benzyl]phenyl isocyanate","85423-11-6",{"$error":"#N/A"},"O=C=NC1=CC=CC=C1CC1=C(N=C=O)C(CC2=CC=CC(CC3=CC=CC(CC4=CC=CC=C4N=C=O)=C3N=C=O)=C2N=C=O)=CC=C1;O=C=Nc1ccccc1Cc2cccc(Cc3cccc(Cc4cccc(Cc5ccccc5N=C=O)c4N=C=O)c3N=C=O)c2N=C=O",false,"kemimarket;reach_annex_iii","AHXPEHBCIOCGOK-UHFFFAOYSA-N","InChI=1S/C39H25N5O5/c45-22-40-35-16-3-1-8-27(35)18-29-10-5-12-31(37(29)42-24-47)20-33-14-7-15-34(39(33)44-26-49)21-32-13-6-11-30(38(32)43-25-48)19-28-9-2-4-17-36(28)41-23-46/h1-17H,18-21H2","O=C=Nc1c(cccc1Cc1cccc(c1N=C=O)Cc1ccccc1N=C=O)Cc1cccc(c1N=C=O)Cc1ccccc1N=C=O","AHXPEHBCIOCGOK-UHFFFAOYSA-N","InChI=1S/C39H25N5O5/c45-22-40-35-16-3-1-8-27(35)18-29-10-5-12-31(37(29)42-24-47)20-33-14-7-15-34(39(33)44-26-49)21-32-13-6-11-30(38(32)43-25-48)19-28-9-2-4-17-36(28)41-23-46/h1-17H,18-21H2","O=C=Nc1c(cccc1Cc1cccc(c1N=C=O)Cc1ccccc1N=C=O)Cc1cccc(c1N=C=O)Cc1ccccc1N=C=O","C39H25N5O5",0,"643.18556895","644.192845402","666.17479003","661.219394508","642.178292498",702.199421866,15.362,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77571","77572","Phenol, 4-(methoxymethyl)-","4-Hydroxybenzyl methyl ether;a-methoxy-p-cresol;?-methoxy-p-cresol","5355-17-9",{"$error":"#N/A"},"COCC1=CC=C(O)C=C1;COCc1ccc(O)cc1",false,"kemimarket;efsa;reach_annex_iii;cp_cat","AHXXIALEMINDAW-UHFFFAOYSA-N","InChI=1S/C8H10O2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,9H,6H2,1H3","COCc1ccc(cc1)O","AHXXIALEMINDAW-UHFFFAOYSA-N","InChI=1S/C8H10O2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,9H,6H2,1H3","COCc1ccc(cc1)O","C8H10O2",0,"138.06807956","139.075356012","161.05730064","156.101905118","137.060803108",197.081932476,1.324,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","consumer_use_ACToRUseDB = 1; detected = 1; flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1; toys = 1","ACToR Assays and Lists = 2; ACToR UseDB = 2"]
["139262",{"$error":"#N/A"},"N,N,N-trimethyl-4-[[4-[(4-nitrophenyl)azo]phenyl]amino]anilinium methyl sulphate",{"$error":"#N/A"},"94157-76-3",{"$error":"#N/A"},"CO[S]([O-])(=O)=O.C[N+](C)(C)c1ccc(Nc2ccc(cc2)N=Nc3ccc(cc3)[N+]([O-])=O)cc1",true,"reach_annex_iii","AHYAETRULSHQFU-UHFFFAOYSA-N","InChI=1S/C21H22N5O2/c1-26(2,3)21-14-10-17(11-15-21)22-16-4-6-18(7-5-16)23-24-19-8-12-20(13-9-19)25(27)28/h4-15,22H,1-3H3/q+1","[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1)[N+](C)(C)C","AHYAETRULSHQFU-UHFFFAOYSA-N","InChI=1S/C21H22N5O2/c1-26(2,3)21-14-10-17(11-15-21)22-16-4-6-18(7-5-16)23-24-19-8-12-20(13-9-19)25(27)28/h4-15,22H,1-3H3/q+1","[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1)[N+](C)(C)C","C21H22N5O2",1,"376.177349994","377.184626446","399.166571074","394.211175552","375.170073542",435.19120291,4.66,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114267","114268","N-benzyloxycarbonyl-L-tryptophan","Benzyloxycarbonyltryptophan","7432-21-5",{"$error":"#N/A"},"[O-]C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc3ccccc3;OC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)OCC1=CC=CC=C1",false,"reach_annex_iii;kemimarket","AHYFYYVVAXRMKB-UHFFFAOYSA-N","InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)","O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)OCc1ccccc1","AHYFYYVVAXRMKB-KRWDZBQOSA-N","InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1","O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)OCc1ccccc1","C19H18N2O4",0,"338.126657076","339.133933528","361.115878156","356.160482634","337.119380624",397.140509992,3.052,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13918",{"$error":"#N/A"},"N-benzyloxycarbonyl-DL-tryptophan",{"$error":"#N/A"},"13058-16-7",{"$error":"#N/A"},"OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc3ccccc3",false,"reach_annex_iii","AHYFYYVVAXRMKB-UHFFFAOYSA-N","InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)","O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)OCc1ccccc1","AHYFYYVVAXRMKB-UHFFFAOYSA-N","InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)","O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)OCc1ccccc1","C19H18N2O4",0,"338.126657076","339.133933528","361.115878156","356.160482634","337.119380624",397.140509992,3.052,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["130202",{"$error":"#N/A"},"TRANDOLAPRILAT",{"$error":"#N/A"},"87679-71-8",{"$error":"#N/A"},"C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(O)=O",false,"cp_cat","AHYHTSYNOHNUSH-UHFFFAOYSA-N","InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)","CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(C(=O)O)CCc1ccccc1","AHYHTSYNOHNUSH-HXFGRODQSA-N","InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1","C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1","C22H30N2O5",0,"402.21547208","403.222748532","425.20469316","420.249297638","401.208195628",461.229324996,2.71,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50618","50619","2-Bromo-5-hydroxy-4-methoxybenzaldehyde","2-bromo-5-hydroxy-4-methoxybenzaldehyde","2973-59-3",{"$error":"#N/A"},"COC1=C(O)C=C(C=O)C(Br)=C1;COc1cc(Br)c(C=O)cc1O",false,"stoffident;norman","AHYSXUDLJOFNAB-UHFFFAOYSA-N","InChI=1S/C8H7BrO3/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-4,11H,1H3","COc1cc(Br)c(cc1O)C=O","AHYSXUDLJOFNAB-UHFFFAOYSA-N","InChI=1S/C8H7BrO3/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-4,11H,1H3","COc1cc(Br)c(cc1O)C=O","C8H7Br1O3",0,"229.957856984","230.965133436","252.947078064","247.991682542","228.950580532",288.9717099,1.757,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["105002","105003","Methanone, (2,5-diethoxy-4-nitrophenyl)phenyl-","(2,5-diethoxy-4-nitrophenyl) phenyl ketone","68540-89-6",{"$error":"#N/A"},"CCOC1=CC(C(=O)C2=CC=CC=C2)=C(OCC)C=C1[N+]([O-])=O;CCOc1cc(c(OCC)cc1C(=O)c2ccccc2)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AHZAMSMMRIEQLK-UHFFFAOYSA-N","InChI=1S/C17H17NO5/c1-3-22-15-11-14(18(20)21)16(23-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3","CCOc1cc([N+](=O)[O-])c(cc1C(=O)c1ccccc1)OCC","AHZAMSMMRIEQLK-UHFFFAOYSA-N","InChI=1S/C17H17NO5/c1-3-22-15-11-14(18(20)21)16(23-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3","CCOc1cc([N+](=O)[O-])c(cc1C(=O)c1ccccc1)OCC","C17H17N1O5",0,"315.110672654","316.117949106","338.099893734","333.144498212","314.103396202",374.12452557,4.144,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25331","25332;28819","Distigmine bromide","distigmine bromide;distidmine;Distigmine","15876-67-2","17299-00-2","[Br-].[Br-].CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc2ccc[n+](C)c2;CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1;CN(CCCCCCN(C)C(=O)OC1=C[N+](C)=CC=C1)C(=O)OC1=C[N+](C)=CC=C1",false,"reach_annex_iii;cp_cat;norman;stoffident;swisspharma","AHZBEVXBKNYXPU-UHFFFAOYSA-N","InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2","C[n+]1cccc(c1)OC(=O)N(CCCCCCN(C(=O)Oc1ccc[n+](c1)C)C)C","AHZBEVXBKNYXPU-UHFFFAOYSA-N","InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2","C[n+]1cccc(c1)OC(=O)N(CCCCCCN(C(=O)Oc1ccc[n+](c1)C)C)C","C22H32N4O4",2,"416.242355544","417.249631996","439.231576624","434.276181102","415.235079092",475.25620846,5.178,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["302",{"$error":"#N/A"},"3-Aminooctan-4-ol","CDR 2012: 1001354-72-8","1001354-72-8",{"$error":"#N/A"},"CCCCC(O)C(N)CC",false,"norman","AHZILZSKKSPIKM-UHFFFAOYSA-N","InChI=1S/C8H19NO/c1-3-5-6-8(10)7(9)4-2/h7-8,10H,3-6,9H2,1-2H3","CCCCC(C(CC)N)O","AHZILZSKKSPIKM-UHFFFAOYSA-N","InChI=1S/C8H19NO/c1-3-5-6-8(10)7(9)4-2/h7-8,10H,3-6,9H2,1-2H3","CCCCC(C(CC)N)O","C8H19N1O1",0,"145.146664238","146.15394069","168.135885318","163.180489796","144.139387786",204.160517154,1.499,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; metals = 2; consumer_use = 1; lubricant = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["113536",{"$error":"#N/A"},"N-[2-[(2-chloro-6-cyano-4-nitrophenyl)azo]-5-(dipentylamino)phenyl]acetamide",{"$error":"#N/A"},"73567-44-9",{"$error":"#N/A"},"CCCCCN(CCCCC)c1ccc(N=Nc2c(Cl)cc(cc2C#N)[N+]([O-])=O)c(NC(C)=O)c1",false,"reach_annex_iii","AHZLBMBTQAAODC-UHFFFAOYSA-N","InChI=1S/C25H31ClN6O3/c1-4-6-8-12-31(13-9-7-5-2)20-10-11-23(24(16-20)28-18(3)33)29-30-25-19(17-27)14-21(32(34)35)15-22(25)26/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,28,33)","CCCCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-])CCCCC","AHZLBMBTQAAODC-UHFFFAOYSA-N","InChI=1S/C25H31ClN6O3/c1-4-6-8-12-31(13-9-7-5-2)20-10-11-23(24(16-20)28-18(3)33)29-30-25-19(17-27)14-21(32(34)35)15-22(25)26/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,28,33)","CCCCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-])CCCCC","C25H31Cl1N6O3",0,"498.214616622","499.221893074","521.203837702","516.24844218","497.20734017",557.228469538,7.678,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8245","44530","2 , 2-bis ( 4-cyanophenyl ) propane","4,4'-isopropylidenediphenyl dicyanate;Cyanic acid, (1-methylethylidene)di-4,1-phenylene ester, homopolymer","1156-51-0","25722-66-1","CC(C)(c1ccc(OC#N)cc1)c2ccc(OC#N)cc2",false,"reach_annex_iii;tedx2;cp_cat","AHZMUXQJTGRNHT-UHFFFAOYSA-N","InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3","N#COc1ccc(cc1)C(c1ccc(cc1)OC#N)(C)C","AHZMUXQJTGRNHT-UHFFFAOYSA-N","InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3","N#COc1ccc(cc1)C(c1ccc(cc1)OC#N)(C)C","C17H14N2O2",0,"278.105527708","279.11280416","301.094748788","296.139353266","277.098251256",337.119380624,4.756,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63700","63701","2,3,3',4',5,5'-Hexachlorobiphenyl","PCB-162","39635-34-2",{"$error":"#N/A"},"ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1;Clc1cc(Cl)c(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2",false,"nemilist;t3db;cp_cat","AHZUOPSGLWYCNF-UHFFFAOYSA-N","InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H","Clc1cc(Cl)c(c(c1)c1cc(Cl)c(c(c1)Cl)Cl)Cl","AHZUOPSGLWYCNF-UHFFFAOYSA-N","InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H","Clc1cc(Cl)c(c(c1)c1cc(Cl)c(c(c1)Cl)Cl)Cl","C12H4Cl6",0,"357.844416388","358.85169284","380.833637468","375.878241946","356.837139936",416.858269304,7.694,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"polychlorinated_biphenyl_pcb = 1; prohibited_US = 1","Human Toxome Project (HTP) = 1"]
["115572",{"$error":"#N/A"},"10-butyryl dithranol",{"$error":"#N/A"},"75464-11-8",{"$error":"#N/A"},"CCCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13",false,"cp_cat","AHZXFRRDQXXPJD-UHFFFAOYSA-N","InChI=1S/C18H16O4/c1-2-5-12(19)15-10-6-3-8-13(20)16(10)18(22)17-11(15)7-4-9-14(17)21/h3-4,6-9,15,20-21H,2,5H2,1H3","CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O","AHZXFRRDQXXPJD-UHFFFAOYSA-N","InChI=1S/C18H16O4/c1-2-5-12(19)15-10-6-3-8-13(20)16(10)18(22)17-11(15)7-4-9-14(17)21/h3-4,6-9,15,20-21H,2,5H2,1H3","CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O","C18H16O4",0,"296.104858992","297.112135444","319.094080072","314.13868455","295.09758254",355.118711908,2.923,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["64024",{"$error":"#N/A"},"CEDRYL FORMATE","(3R-(3a,3aß,6a,7b,8aa))-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-;[3R-(3?,3a?,6?,7?,8a?)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-yl formate","39900-38-4",{"$error":"#N/A"},"C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)OC=O",false,"norman;cosing;cp_cat","AHZYNUWTBDLJHG-UHFFFAOYSA-N","InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3","O=COC1(C)CCC23CC1C(C)(C)C2CCC3C","AHZYNUWTBDLJHG-RHBQXOTJSA-N","InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1","O=CO[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C","C16H26O2",0,"250.193280072","251.200556524","273.182501152","268.22710563","249.18600362",309.207132988,5.68,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14036","15125;22129;40899;56004;93308;93309;94088;94879;96123;96124;110760;121181;121182","9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium hydroxide","C.I. Pigment Violet 1;Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate;9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+);9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium perchlorate;9-(2-carboxylatophenyl)-3,6-bis(diethylamino)xanthylium;Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatephosphate;Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, tungstatephosphate;9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium, salt with dodecyl(sulphophenoxy)benzenesulphonic acid (2:1);9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium stearate;Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate;9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium acetate;9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium bis[3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-4-hydroxy-N-3-(isopropoxypropyl)benzenesulphonamidato(2-)]cobaltate(1-);Rhodamine B;9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium chloride","13082-47-8","1326-03-0;14899-08-2;23857-51-4;3375-25-5;63022-09-3;63022-10-6;63427-99-6;6373-07-5;64381-99-3;71566-55-7;81-88-9","[OH-].CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC;[O-][Mo](=O)=O.OP(O)(=O)OO[W](O)(=O)=O.CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(O)=O)=C2C=C1.CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(O)=O)=C2C=C1.CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(O)=O)=C2C=C1.CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(O)=O)=C2C=C1;CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(O)=O)=C2C=C1;CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC.[O-][Cl](=O)(=O)=O;CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C([O-])=O)N(CC)CC;CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC;CCCCCCCCCCCCc1cccc(c1Oc2ccccc2[S]([O-])(=O)=O)[S]([O-])(=O)=O.CCN(CC)c3ccc4c(c3)[o+]c5cc(ccc5c4c6ccccc6C(O)=O)N(CC)CC.CCN(CC)c7ccc8c(c7)[o+]c9cc(ccc9c8c%10ccccc%10C(O)=O)N(CC)CC;CCCCCCCCCCCCCCCCCC([O-])=O.CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC;CC([O-])=O.CCN(CC)C1=CC2=[O+]C3=CC(=CC=C3C(C3=CC=CC=C3C(O)=O)=C2C=C1)N(CC)CC;CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC.CC([O-])=O;[Co+3].CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC.CC(C)OCCCN[S](=O)(=O)c5ccc([O-])c(c5)N=Nc6c(C)nn(c6[O-])c7ccccc7.CC(C)OCCCN[S](=O)(=O)c8ccc([O-])c(c8)N=Nc9c(C)nn(c9[O-])c%10ccccc%10;[Cl-].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=CC=C1)C(O)=O;[Cl-].CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccccc4C(O)=O)N(CC)CC",false,"reach_annex_iii;kemimarket;t3db;cp_cat;nemilist;oehha;trirelease","AIACAYCHAWRZPM-UHFFFAOYSA-N","InChI=1S/C28H31N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3,(H,31,32)/q+1","CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC","AIACAYCHAWRZPM-UHFFFAOYSA-N","InChI=1S/C28H31N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3,(H,31,32)/q+1","CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC","C28H31N2O3",1,"443.233467872","444.240744324","466.222688952","461.26729343","442.22619142",502.247320788,8.317,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27840","53870","[Name confidential or not available]",{"$error":"#N/A"},"1687-29-2","3205-35-4","COC(=O)C1CCCCC1C(=O)OC",false,"reach_annex_iii","AIACXWOETVLBIA-UHFFFAOYSA-N","InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3","COC(=O)C1CCCCC1C(=O)OC","AIACXWOETVLBIA-UHFFFAOYSA-N","InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3","COC(=O)C1CCCCC1C(=O)OC","C10H16O4",0,"200.104858992","201.112135444","223.094080072","218.13868455","199.09758254",259.118711908,1.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32595",{"$error":"#N/A"},"Diethyl(2-hydroxyethyl)methylammonium chloride",{"$error":"#N/A"},"19147-35-4",{"$error":"#N/A"},"[Cl-].CCC([NH3+])(CC)CCO",false,"reach_annex_iii","AIAKZXQNHAOOEM-UHFFFAOYSA-N","InChI=1S/C7H17NO/c1-3-7(8,4-2)5-6-9/h9H,3-6,8H2,1-2H3","OCCC(CC)(CC)N","AIAKZXQNHAOOEM-UHFFFAOYSA-N","InChI=1S/C7H17NO/c1-3-7(8,4-2)5-6-9/h9H,3-6,8H2,1-2H3","OCCC(CC)(CC)N","C7H17N1O1",0,"131.131014174","132.138290626","154.120235254","149.164839732","130.123737722",190.14486709,0.676,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81517","81518","1-Naphthaleneethanol, decahydro-2-hydroxy-2,5,5,8a-tetramethyl-","Decahydro-2-hydroxy-2,5,5,8a-tetramethylnaphthalene-1-ethanol;DECAHYDRO-HYDROXY-TETRAMETHYL-NAPHTHALENE-ETHANOL;Decahydro-2-hydroxy-2,5,5,8a-tetramethylnaphthalene-1-ethanol.","55881-96-4",{"$error":"#N/A"},"CC1(C)CCCC2(C)C(CCO)C(C)(O)CCC12;CC1(C)CCCC2(C)C1CCC(C)(O)C2CCO",false,"eucosmetics;norman;cosing;reach_annex_iii","AIALTZSQORJYNJ-UHFFFAOYSA-N","InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3","OCCC1C(C)(O)CCC2C1(C)CCCC2(C)C","AIALTZSQORJYNJ-UHFFFAOYSA-N","InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3","OCCC1C(C)(O)CCC2C1(C)CCCC2(C)C","C16H30O2",0,"254.2245802","255.231856652","277.21380128","272.258405758","253.217303748",313.238433116,4.803,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["101748",{"$error":"#N/A"},"4-chloro-2-methylcyclohexanecarboxylic acid",{"$error":"#N/A"},"67990-02-7",{"$error":"#N/A"},"CC1CC(Cl)CCC1C(O)=O",false,"reach_annex_iii","AIANUUBCPQNGBO-UHFFFAOYSA-N","InChI=1S/C8H13ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)","ClC1CCC(C(C1)C)C(=O)O","AIANUUBCPQNGBO-UHFFFAOYSA-N","InChI=1S/C8H13ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)","ClC1CCC(C(C1)C)C(=O)O","C8H13Cl1O2",0,"176.060407366","177.067683818","199.049628446","194.094232924","175.053130914",235.074260282,1.989,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47296","47297","9,10-Anthracenedione, 4,8-diamino-2-bromo-1,5-dihydroxy-","4,8-diamino-2-bromo-1,5-dihydroxyanthraquinone","27312-18-1",{"$error":"#N/A"},"NC1=CC(Br)=C(O)C2=C1C(=O)C1=C(O)C=CC(N)=C1C2=O;Nc1ccc(O)c2C(=O)c3c(N)cc(Br)c(O)c3C(=O)c12",false,"kemimarket;reach_annex_iii","AIARLPIXVMHZLJ-UHFFFAOYSA-N","InChI=1S/C14H9BrN2O4/c15-4-3-6(17)9-11(12(4)19)14(21)8-5(16)1-2-7(18)10(8)13(9)20/h1-3,18-19H,16-17H2","Brc1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N","AIARLPIXVMHZLJ-UHFFFAOYSA-N","InChI=1S/C14H9BrN2O4/c15-4-3-6(17)9-11(12(4)19)14(21)8-5(16)1-2-7(18)10(8)13(9)20/h1-3,18-19H,16-17H2","Brc1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N","C14H9Br1N2O4",0,"347.974569688","348.98184614","370.963790768","366.008395246","346.967293236",406.988422604,1.46,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46360","46361","Bis(2,4-di-tert-butylphenyl) pentaerythritol diphosphite","3,9-bis(2,4-di-tert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;2,4,8,10-Tetraoxa-3,9-diphosphaspiro[5.5]undecane,","26741-53-7",{"$error":"#N/A"},"CC(C)(C)c1ccc(O[P@]2OC[C@]3(CO[P@](Oc4ccc(cc4C(C)(C)C)C(C)(C)C)OC3)CO2)c(c1)C(C)(C)C;CC(C)(C)c1ccc(O[P@]2OC[C@]3(CO2)CO[P@](OC3)Oc4ccc(cc4C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C",false,"norman;cp_cat;oecd_hpv","AIBRSVLEQRWAEG-UHFFFAOYSA-N","InChI=1S/C33H50O6P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3","CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C","AIBRSVLEQRWAEG-HMOUUROTSA-N","InChI=1S/C33H50O6P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3/t33-,40?,41?","CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C","C33H50O6P2",0,"604.3082623","605.315538752","627.29748338","622.342087858","603.300985848",663.322115216,9.672,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46359",{"$error":"#N/A"},"Bis(2,4-di-tert-butylphenyl) pentaerythritol diphosphite","3,9-bis(2,4-di-tert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;2,4,8,10-Tetraoxa-3,9-diphosphaspiro[5.5]undecane,","26741-53-7",{"$error":"#N/A"},"CC(C)(C)C1=CC(=C(OP2OCC3(CO2)COP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3)C=C1)C(C)(C)C",false,"kemimarket;stoffident","AIBRSVLEQRWAEG-UHFFFAOYSA-N","InChI=1S/C33H50O6P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3","CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C","AIBRSVLEQRWAEG-UHFFFAOYSA-N","InChI=1S/C33H50O6P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3","CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C","C33H50O6P2",0,"604.3082623","605.315538752","627.29748338","622.342087858","603.300985848",663.322115216,9.672,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antioxidant = 1","antioxidant = 1","plastics = 6; food_contact = 5; antioxidant = 3; child_use = 3; process_regulator = 3; consumer_use = 2; drinking_water = 2; manufacturing = 2; stabilizer = 2; oxidant = 1; sports_equipment = 1; toys = 1; uv_stabilizer = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 7; ACToR Assays and Lists = 4; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 2; KemI = 2; SPIN detpcat = 2; SPIN UC62 = 1"]
["76367",{"$error":"#N/A"},"Bis(2-methylpropyl) (2-methylpropyl)phosphonate",{"$error":"#N/A"},"52928-43-5",{"$error":"#N/A"},"CC(C)CO[P](=O)(CC(C)C)OCC(C)C",false,"reach_annex_iii","AIBYDPPBSBNXMK-UHFFFAOYSA-N","InChI=1S/C12H27O3P/c1-10(2)7-14-16(13,9-12(5)6)15-8-11(3)4/h10-12H,7-9H2,1-6H3","CC(CP(=O)(OCC(C)C)OCC(C)C)C","AIBYDPPBSBNXMK-UHFFFAOYSA-N","InChI=1S/C12H27O3P/c1-10(2)7-14-16(13,9-12(5)6)15-8-11(3)4/h10-12H,7-9H2,1-6H3","CC(CP(=O)(OCC(C)C)OCC(C)C)C","C12H27O3P1",0,"250.169781214","251.177057666","273.159002294","268.203606772","249.162504762",309.18363413,2.955,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144684",{"$error":"#N/A"},"2-(2-(2-(octylphenoxy)ethoxy)ethoxy)ethanesulfonic acid",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C",false,"norman","AICDPOZFKCXGRB-UHFFFAOYSA-N","InChI=1S/C21H36O3/c1-7-12-22-13-14-23-15-16-24-19-10-8-18(9-11-19)21(5,6)17-20(2,3)4/h8-11H,7,12-17H2,1-6H3","CCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C","AICDPOZFKCXGRB-UHFFFAOYSA-N","InChI=1S/C21H36O3/c1-7-12-22-13-14-23-15-16-24-19-10-8-18(9-11-19)21(5,6)17-20(2,3)4/h8-11H,7,12-17H2,1-6H3","CCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C","C21H36O3",0,"336.266445012","337.273721464","359.255666092","354.30027057","335.25916856",395.280297928,6.407,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["17238",{"$error":"#N/A"},"Linalool oxide (5-ring)","Linalool oxide;LINALOOL DIHYDROEPOXIDE;linalool oxide;2-(Tetrahydro-5-methyl-5-vinyl-2-furyl) propan-2-ol","1365-19-1",{"$error":"#N/A"},"C=CC1(C)CCC(O1)C(O)(C)CCC(=CCCC(C)(C1CO1)O)C",false,"efsa","AICLXLICBJSOBB-UHFFFAOYSA-N","InChI=1S/C20H34O4/c1-6-18(3)12-10-16(24-18)20(5,22)13-9-15(2)8-7-11-19(4,21)17-14-23-17/h6,8,16-17,21-22H,1,7,9-14H2,2-5H3","C=CC1(C)CCC(O1)C(CCC(=CCCC(C1CO1)(O)C)C)(O)C","AICLXLICBJSOBB-UHFFFAOYSA-N","InChI=1S/C20H34O4/c1-6-18(3)12-10-16(24-18)20(5,22)13-9-15(2)8-7-11-19(4,21)17-14-23-17/h6,8,16-17,21-22H,1,7,9-14H2,2-5H3","C=CC1(C)CCC(O1)C(CCC(=CCCC(C1CO1)(O)C)C)(O)C","C20H34O4",0,"338.245709568","339.25298602","361.234930648","356.279535126","337.238433116",397.259562484,2.634,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18930",{"$error":"#N/A"},"[3R-(3a,3aß,7ß,8aa)]-2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-1H-3a,7-methanoazulene-6-methyl acetate","[3R-(3?,3a?,7?,8a?)]-2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-1H-3a,7-methanoazulene-6-methyl acetate;(3R-(3a,3aß,7ß,8aa))-2,3,4,7,8,8a-Hexahydro-3,8,8-trimethyl-1H-3a,7-;CEDRENYL ACETATE;Cedr-8-en-15-yl acetate","1405-92-1",{"$error":"#N/A"},"C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3COC(C)=O",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat","AICQDCHSUWFHCC-UHFFFAOYSA-N","InChI=1S/C17H26O2/c1-11-5-6-15-16(3,4)14-9-17(11,15)8-7-13(14)10-19-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3","CC(=O)OCC1=CCC23CC1C(C)(C)C2CCC3C","AICQDCHSUWFHCC-ZUFFMMDNSA-N","InChI=1S/C17H26O2/c1-11-5-6-15-16(3,4)14-9-17(11,15)8-7-13(14)10-19-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3/t11-,14+,15+,17+/m1/s1","CC(=O)OCC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C","C17H26O2",0,"262.193280072","263.200556524","285.182501152","280.22710563","261.18600362",321.207132988,5.456,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","cleaning_washing = 2; consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1; SPIN detpcat = 1; SPIN UC62 = 1"]
["4120",{"$error":"#N/A"},"Neopentyl glycol dilaurate","NEOPENTYL GLYCOL DILAURATE;2,2-dimethylpropane-1,3-diyl dilaurate","10525-39-0",{"$error":"#N/A"},"CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii","AICVNPFGQRNUCD-UHFFFAOYSA-N","InChI=1S/C29H56O4/c1-5-7-9-11-13-15-17-19-21-23-27(30)32-25-29(3,4)26-33-28(31)24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3","CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)(C)C","AICVNPFGQRNUCD-UHFFFAOYSA-N","InChI=1S/C29H56O4/c1-5-7-9-11-13-15-17-19-21-23-27(30)32-25-29(3,4)26-33-28(31)24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3","CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)(C)C","C29H56O4",0,"468.417860272","469.425136724","491.407081352","486.45168583","467.41058382",527.431713188,12.07,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"emollient = 2","emulsifying = 1; skinconditioning = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["87418","87419","Dibutyl sulphone","Butane, 1,1'-sulfonylbis-","598-04-9",{"$error":"#N/A"},"CCCC[S](=O)(=O)CCCC;CCCCS(=O)(=O)CCCC",false,"reach_annex_iii;kemimarket","AIDFJGKWTOULTC-UHFFFAOYSA-N","InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3","CCCCS(=O)(=O)CCCC","AIDFJGKWTOULTC-UHFFFAOYSA-N","InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3","CCCCS(=O)(=O)CCCC","C8H18O2S1",0,"178.102750546","179.110026998","201.091971626","196.136576104","177.095474094",237.116603462,2.66,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40212","40213","Acetamide, N-(2,4-dibromophenyl)-","2',4'-Dibromoacetanilide","23373-04-8",{"$error":"#N/A"},"CC(=O)NC1=C(Br)C=C(Br)C=C1;CC(=O)Nc1ccc(Br)cc1Br",false,"kemimarket;reach_annex_iii","AIDNLFKPDZOXHF-UHFFFAOYSA-N","InChI=1S/C8H7Br2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)","CC(=O)Nc1ccc(cc1Br)Br","AIDNLFKPDZOXHF-UHFFFAOYSA-N","InChI=1S/C8H7Br2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)","CC(=O)Nc1ccc(cc1Br)Br","C8H7Br2N1O1",0,"290.889439654","291.896716106","313.878660734","308.923265212","289.882163202",349.90329257,2.872,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65665",{"$error":"#N/A"},"5-Benzoylpentanoic Acid",{"$error":"#N/A"},"4144-62-1",{"$error":"#N/A"},"OC(=O)CCCCC(=O)c1ccccc1",false,"reach_annex_iii","AIEMSTCGCMIJTI-UHFFFAOYSA-N","InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)","O=C(c1ccccc1)CCCCC(=O)O","AIEMSTCGCMIJTI-UHFFFAOYSA-N","InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)","O=C(c1ccccc1)CCCCC(=O)O","C12H14O3",0,"206.094294308","207.10157076","229.083515388","224.128119866","205.087017856",265.108147224,1.985,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66257",{"$error":"#N/A"},"4-(3-chlorophenyl)piperazine-1-propiononitrile monohydrochloride",{"$error":"#N/A"},"42002-65-3",{"$error":"#N/A"},"[H+].[Cl-].CC(C#N)N1CCN(CC1)c2cccc(Cl)c2",false,"reach_annex_iii","AIFDHWWBSPWFDH-UHFFFAOYSA-N","InChI=1S/C13H16ClN3/c1-11(10-15)16-5-7-17(8-6-16)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8H2,1H3","N#CC(N1CCN(CC1)c1cccc(c1)Cl)C","AIFDHWWBSPWFDH-UHFFFAOYSA-N","InChI=1S/C13H16ClN3/c1-11(10-15)16-5-7-17(8-6-16)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8H2,1H3","N#CC(N1CCN(CC1)c1cccc(c1)Cl)C","C13H16Cl1N3",0,"249.103275252","250.110551704","272.092496332","267.13710081","248.0959988",308.117128168,2.635,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80828",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"55444-65-0",{"$error":"#N/A"},"CC\\C=C/CC(OC)OC",false,"reach_annex_iii","AIFDKYGVVMSLMZ-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h5-6,8H,4,7H2,1-3H3","CCC=CCC(OC)OC","AIFDKYGVVMSLMZ-WAYWQWQTSA-N","InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h5-6,8H,4,7H2,1-3H3/b6-5-","CC/C=C\\CC(OC)OC","C8H16O2",0,"144.115029752","145.122306204","167.104250832","162.14885531","143.1077533",203.128882668,1.976,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83992",{"$error":"#N/A"},"Acetamide, N-[2-[(4,5-dicyano-1H-imidazol-2-yl)azo]-5-(diethylamino)phenyl]-","N-[2-[(4,5-dicyano-1H-imidazol-2-yl)azo]-5-(diethylamino)phenyl]acetamide","57564-13-3",{"$error":"#N/A"},"CCN(CC)c1ccc(NN=C2N=C(C#N)C(=N2)C#N)c(NC(C)=O)c1",false,"reach_annex_iii","AIFOCEYVOICYBI-UHFFFAOYSA-N","InChI=1S/C17H18N8O/c1-4-25(5-2)12-6-7-13(14(8-12)20-11(3)26)23-24-17-21-15(9-18)16(10-19)22-17/h6-8,17H,4-5H2,1-3H3,(H,20,26)","CCN(c1ccc(c(c1)NC(=O)C)N=NC1N=C(C(=N1)C#N)C#N)CC","AIFOCEYVOICYBI-WCWDXBQESA-N","InChI=1S/C17H18N8O/c1-4-25(5-2)12-6-7-13(14(8-12)20-11(3)26)23-24-17-21-15(9-18)16(10-19)22-17/h6-8,17H,4-5H2,1-3H3,(H,20,26)/b24-23+","CCN(c1ccc(c(c1)NC(=O)C)/N=N/C1N=C(C(=N1)C#N)C#N)CC","C17H18N8O1",0,"350.160357276","351.167633728","373.149578356","368.194182834","349.153080824",409.174210192,1.774,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41864","41865;41866","9H-pyrido[3,4-b]indole","Norharman","244-63-3",{"$error":"#N/A"},"[nH]1c2ccccc2c3ccncc13;C1=CC=CC3=C1C2=CC=NC=C2[NH]3;N1C2=CN=CC=C2C2=C1C=CC=C2",false,"reach_annex_iii;norman;kemimarket;mzclouddb;normanct15;tox21sl","AIFRHYZBTHREPW-UHFFFAOYSA-N","InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H","c1ccc2c(c1)[nH]c1c2ccnc1","AIFRHYZBTHREPW-UHFFFAOYSA-N","InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H","c1ccc2c(c1)[nH]c1c2ccnc1","C11H8N2",0,"168.068748276","169.076024728","191.057969356","186.102573834","167.061471824",227.082601192,2.279,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55441","55442","9,10-Dihydrobenzo[a]pyren-7(8H)-one","9,10-dihydrobenzo[a]pyren-7(8H)-one","3331-46-2",{"$error":"#N/A"},"O=C1CCCC2=C1C=C1C=CC3=C4C(C=CC2=C14)=CC=C3;O=C1CCCc2c1cc3ccc4cccc5ccc2c3c45",false,"kemimarket;reach_annex_iii","AIGDHFJPKNZUOR-UHFFFAOYSA-N","InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2","O=C1CCCc2c1cc1ccc3c4c1c2ccc4ccc3","AIGDHFJPKNZUOR-UHFFFAOYSA-N","InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2","O=C1CCCc2c1cc1ccc3c4c1c2ccc4ccc3","C20H14O1",0,"270.104465068","271.11174152","293.093686148","288.138290626","269.097188616",329.118317984,5.268,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36036","36037;36038","O-ethyl O-4-nitrophenyl phenylphosphonothioate","EPN","2104-64-5",{"$error":"#N/A"},"CCO[P](=S)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2;CCOP(=S)(OC1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1;CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1",false,"reach_annex_iii;cp_cat;tedx2;dntscreen;iris;kemimarket;nemilist;nioshicsc;nioshidlh;nioshnpg;nioshskin;stoffident;tox21sl;toxcast;ujibade;norman","AIGRXSNSLVJMEA-UHFFFAOYSA-N","InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3","CCOP(=S)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]","AIGRXSNSLVJMEA-UHFFFAOYSA-N","InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3","CCOP(=S)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]","C14H14N1O4P1S1",0,"323.038115158","324.04539161","346.027336238","341.071940716","322.030838706",382.051968074,5.422,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 22; food_residue = 7; active_ingredient = 2; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 29; ACToR UseDB = 1"]
["8182","8183","Benzenesulfonic acid, 3-nitro-, oxiranylmethyl ester, (R)-","(R)-(-)-Oxirane-2-methanol 3-nitrobenzenesulfonate","115314-17-5",{"$error":"#N/A"},"[O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)OC[C@H]1CO1;[O-][N+](=O)c1cccc(c1)[S](=O)(=O)OC[C@H]2CO2",false,"kemimarket;reach_annex_iii","AIHIHVZYAAMDPM-UHFFFAOYSA-N","InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2","[O-][N+](=O)c1cccc(c1)S(=O)(=O)OCC1CO1","AIHIHVZYAAMDPM-MRVPVSSYSA-N","InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m1/s1","[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1","C9H9N1O6S1",0,"259.015057748","260.0223342","282.004278828","277.048883306","258.007781296",318.028910664,0.113,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8181",{"$error":"#N/A"},"(S)-Glycidyl 3-Nitrobenzenesulfonate",{"$error":"#N/A"},"115314-14-2",{"$error":"#N/A"},"[O-][N+](=O)c1cccc(c1)[S](=O)(=O)OC[C@@H]2CO2",false,"reach_annex_iii","AIHIHVZYAAMDPM-UHFFFAOYSA-N","InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2","[O-][N+](=O)c1cccc(c1)S(=O)(=O)OCC1CO1","AIHIHVZYAAMDPM-QMMMGPOBSA-N","InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m0/s1","[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@@H]1CO1","C9H9N1O6S1",0,"259.015057748","260.0223342","282.004278828","277.048883306","258.007781296",318.028910664,0.113,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104618","104619","1-Naphthaleneethanol, 1,2,3,4-tetrahydro-","TETRAHYDRONAPHTHALENE-1-ETHANOL;1,2,3,4-tetrahydronaphthalene-1-ethanol;1,2,3,4-Tetrahydronaphthalene-1-ethanol.","68480-12-6",{"$error":"#N/A"},"OCCC1CCCC2=C1C=CC=C2;OCCC1CCCc2ccccc12",false,"eucosmetics;norman;cosing;reach_annex_iii","AIHUOSMQBXJRER-UHFFFAOYSA-N","InChI=1S/C12H16O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11,13H,3,5-6,8-9H2","OCCC1CCCc2c1cccc2","AIHUOSMQBXJRER-UHFFFAOYSA-N","InChI=1S/C12H16O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11,13H,3,5-6,8-9H2","OCCC1CCCc2c1cccc2","C12H16O1",0,"176.120115132","177.127391584","199.109336212","194.15394069","175.11283868",235.133968048,2.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["8814",{"$error":"#N/A"},"3,4,7-trihydroxycholanoic acid",{"$error":"#N/A"},"117590-81-5",{"$error":"#N/A"},"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",false,"cp_cat","AIHWGPJJINPTRP-UHFFFAOYSA-N","InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)","OC(=O)CCC(C1CCC2C1(C)CCC1C2C(O)CC2C1(C)CCC(C2O)O)C","AIHWGPJJINPTRP-GYNBETSRSA-N","InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1","OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H]([C@@H]2O)O)C","C24H40O5",0,"408.28757438","409.294850832","431.27679546","426.321399938","407.280297928",467.301427296,5.366,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57112",{"$error":"#N/A"},"1'(or 2')-[1-(2-furyl)ethylidene]nicotinohydrazide",{"$error":"#N/A"},"3460-67-1",{"$error":"#N/A"},"C\\C(=N\\NC(=O)c1ccncc1)c2occc2",false,"reach_annex_iii","AIHYHMYCEKGZOH-UHFFFAOYSA-N","InChI=1S/C12H11N3O2/c1-9(11-3-2-8-17-11)14-15-12(16)10-4-6-13-7-5-10/h2-9H,1H3","O=C(c1ccncc1)N=NC(c1ccco1)C","AIHYHMYCEKGZOH-CCEZHUSRSA-N","InChI=1S/C12H11N3O2/c1-9(11-3-2-8-17-11)14-15-12(16)10-4-6-13-7-5-10/h2-9H,1H3/b15-14+","O=C(c1ccncc1)/N=N/C(c1ccco1)C","C12H11N3O2",0,"229.085126622","230.092403074","252.074347702","247.11895218","228.07785017",288.098979538,1.414,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9492",{"$error":"#N/A"},"Sodium 2,3-epoxypropane-1-sulphonate",{"$error":"#N/A"},"1193-15-3",{"$error":"#N/A"},"[Na+].[O-][S](=O)(=O)CC1CO1",false,"reach_annex_iii","AIIAHNREQDTRFI-UHFFFAOYSA-N","InChI=1S/C3H6O4S/c4-8(5,6)2-3-1-7-3/h3H,1-2H2,(H,4,5,6)","OS(=O)(=O)CC1OC1","AIIAHNREQDTRFI-UHFFFAOYSA-N","InChI=1S/C3H6O4S/c4-8(5,6)2-3-1-7-3/h3H,1-2H2,(H,4,5,6)","OS(=O)(=O)CC1OC1","C3H6O4S1",0,"137.998679402","139.005955854","160.987900482","156.03250496","136.99140295",197.012532318,-1.265,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86677",{"$error":"#N/A"},"S-Methyl propanethioate",{"$error":"#N/A"},"5925-75-7",{"$error":"#N/A"},"CCC(=O)SC",false,"efsa","AIILTVHCLAEMDA-UHFFFAOYSA-N","InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3","CCC(=O)SC","AIILTVHCLAEMDA-UHFFFAOYSA-N","InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3","CCC(=O)SC","C4H8O1S1",0,"104.029585606","105.036862058","127.018806686","122.063411164","103.022309154",163.043438522,0.954,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100901",{"$error":"#N/A"},"2,6-dibromo-4-[3-(3,5-dibromo-4-butoxyphenyl)-3H-2,1-benzoxathiol-3-yl]phenol S,S-dioxide",{"$error":"#N/A"},"67828-35-7",{"$error":"#N/A"},"CCCCOc1c(Br)cc(cc1Br)C2(O[S](=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4",false,"reach_annex_iii","AIITZXNAUBASPU-UHFFFAOYSA-N","InChI=1S/C23H18Br4O5S/c1-2-3-8-31-22-18(26)11-14(12-19(22)27)23(13-9-16(24)21(28)17(25)10-13)15-6-4-5-7-20(15)33(29,30)32-23/h4-7,9-12,28H,2-3,8H2,1H3","CCCCOc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O","AIITZXNAUBASPU-UHFFFAOYSA-N","InChI=1S/C23H18Br4O5S/c1-2-3-8-31-22-18(26)11-14(12-19(22)27)23(13-9-16(24)21(28)17(25)10-13)15-6-4-5-7-20(15)33(29,30)32-23/h4-7,9-12,28H,2-3,8H2,1H3","CCCCOc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O","C23H18Br4O5S1",0,"721.760846006","722.768122458","744.750067086","739.794671564","720.753569554",780.774698922,7.865,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122095",{"$error":"#N/A"},"Disodium 1-[[4-[[(4-methylphenyl)sulphonyl]oxy]phenyl]azo]-4-[[4-[(4-nitro-2-sulphonatophenyl)amino]phenyl]azo]naphthalenesulphonate",{"$error":"#N/A"},"82508-83-6",{"$error":"#N/A"},"[Na+].[Na+].Cc1ccc(cc1)[S](=O)(=O)Oc2ccc(cc2)N=NO[S](=O)(=O)c3ccc(N=Nc4ccc(Nc5ccc(cc5[S]([O-])(=O)=O)[N+]([O-])=O)cc4)c6ccccc36",false,"reach_annex_iii","AIJMDZSWRIQXMY-UHFFFAOYSA-N","InChI=1S/C35H26N6O11S3/c1-23-6-17-29(18-7-23)54(47,48)51-28-15-12-26(13-16-28)38-40-52-55(49,50)34-21-20-32(30-4-2-3-5-31(30)34)39-37-25-10-8-24(9-11-25)36-33-19-14-27(41(42)43)22-35(33)53(44,45)46/h2-22,36H,1H3,(H,44,45,46)","Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=NOS(=O)(=O)c1ccc(c2c1cccc2)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-]","AIJMDZSWRIQXMY-UHFFFAOYSA-N","InChI=1S/C35H26N6O11S3/c1-23-6-17-29(18-7-23)54(47,48)51-28-15-12-26(13-16-28)38-40-52-55(49,50)34-21-20-32(30-4-2-3-5-31(30)34)39-37-25-10-8-24(9-11-25)36-33-19-14-27(41(42)43)22-35(33)53(44,45)46/h2-22,36H,1H3,(H,44,45,46)","Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=NOS(=O)(=O)c1ccc(c2c1cccc2)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-]","C35H26N6O11S3",0,"802.082167902","803.089444354","825.071388982","820.11599346","801.07489145",861.096020818,7.023,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9718","9719;9720;26179","Grepafloxacin","grepafloxacin;GREPAFLOXACIN HCL","119914-60-2","161967-81-3","CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O;CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1;CC1CN(CCN1)c2cc3N(C=C(C(O)=O)C(=O)c3c(C)c2F)C4CC4;[H+].[Cl-].CC1CN(CCN1)c2cc3N(C=C(C(O)=O)C(=O)c3c(C)c2F)C4CC4",false,"itnantibiotic;stoffident;norman;cp_cat","AIJTTZAVMXIJGM-UHFFFAOYSA-N","InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)","CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O","AIJTTZAVMXIJGM-UHFFFAOYSA-N","InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)","CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O","C19H22F1N3O3",0,"359.164519794","360.171796246","382.153740874","377.198345352","358.157243342",418.17837271,4.526,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; antibiotic = 2; antiinfective = 1; drug_ACToRUseDB = 1; quinolone = 1","Drugbank = 4; ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["118528",{"$error":"#N/A"},"Methyl glyoxal","pyruvaldehyde;2-Oxopropanal","78-98-8",{"$error":"#N/A"},"CC(=O)C=O",false,"kemimarket;nemilist;stoffident;tox21sl;toxcast;efsa;norman;cp_cat","AIJULSRZWUXGPQ-UHFFFAOYSA-N","InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3","O=CC(=O)C","AIJULSRZWUXGPQ-UHFFFAOYSA-N","InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3","O=CC(=O)C","C3H4O2",0,"72.021129368","73.02840582","95.010350448","90.054954926","71.013852916",131.034982284,-0.345,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 2; food_contact = 2; human_metabolite = 2; disinfectant_byproduct = 1; drinking_water_contaminant = 1; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 8; ACToR UseDB = 1"]
["60365",{"$error":"#N/A"},"Tetrasodium ethylenetetracarboxylate",{"$error":"#N/A"},"37024-93-4",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].[O-]C(=O)C(C([O-])=O)=C(C([O-])=O)C([O-])=O",false,"reach_annex_iii","AIJZIRPGCQPZSL-UHFFFAOYSA-N","InChI=1S/C6H4O8/c7-3(8)1(4(9)10)2(5(11)12)6(13)14/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)","OC(=O)C(=C(C(=O)O)C(=O)O)C(=O)O","AIJZIRPGCQPZSL-UHFFFAOYSA-N","InChI=1S/C6H4O8/c7-3(8)1(4(9)10)2(5(11)12)6(13)14/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)","OC(=O)C(=C(C(=O)O)C(=O)O)C(=O)O","C6H4O8",0,"203.990617088","204.99789354","226.979838168","222.024442646","202.983340636",263.004470004,-0.19,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57705",{"$error":"#N/A"},"1,5-Heptadien-3-yne",{"$error":"#N/A"},"3511-27-1",{"$error":"#N/A"},"C/C=C/C#CC=C",false,"cp_cat","AIKGMUZHUHXBCF-UHFFFAOYSA-N","InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4,6H,1H2,2H3","CC=CC#CC=C","AIKGMUZHUHXBCF-GQCTYLIASA-N","InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4,6H,1H2,2H3/b6-4+","C/C=C/C#CC=C","C7H8",0,"92.062600256","93.069876708","115.051821336","110.096425814","91.055323804",151.076453172,3.14,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138995",{"$error":"#N/A"},"Methyl 1,3-dichloro-6-(trifluoromethyl)phenanthren-9-carboxylate",{"$error":"#N/A"},"94133-65-0",{"$error":"#N/A"},"COC(=O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F",false,"kemimarket","AIKJZSWXLMBBJK-UHFFFAOYSA-N","InChI=1S/C17H9Cl2F3O2/c1-24-16(23)14-7-13-12(5-9(18)6-15(13)19)11-4-8(17(20,21)22)2-3-10(11)14/h2-7H,1H3","COC(=O)c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl","AIKJZSWXLMBBJK-UHFFFAOYSA-N","InChI=1S/C17H9Cl2F3O2/c1-24-16(23)14-7-13-12(5-9(18)6-15(13)19)11-4-8(17(20,21)22)2-3-10(11)14/h2-7H,1H3","COC(=O)c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl","C17H9Cl2F3O2",0,"371.993169548","373.000446","394.982390628","390.026995106","370.985893096",431.007022464,6.659,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43969","43970","Formothion","formothion","2540-82-1",{"$error":"#N/A"},"CO[P](=S)(OC)SCC(=O)N(C)C=O;COP(=S)(OC)SCC(=O)N(C)C=O",false,"reach_annex_iii;cp_cat;ec_eds;kemimarket;stoffident;norman","AIKKULXCBHRFOS-UHFFFAOYSA-N","InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3","COP(=S)(SCC(=O)N(C=O)C)OC","AIKKULXCBHRFOS-UHFFFAOYSA-N","InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3","COP(=S)(SCC(=O)N(C=O)C)OC","C6H12N1O4P1S2",0,"256.994535824","258.001812276","279.983756904","275.028361382","255.987259372",316.00838874,1.255,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 11; food_residue = 3; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 14; ACToR UseDB = 1"]
["62853",{"$error":"#N/A"},"6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine","6,7-DIHYDRO-2,3-DIMETHYL-5H-CYCLOPENTAPYRAZINE","38917-63-4",{"$error":"#N/A"},"Cc1nc2CCCc2nc1C",false,"efsa","AIKNQWWUQFXNAZ-UHFFFAOYSA-N","InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3","Cc1nc2CCCc2nc1C","AIKNQWWUQFXNAZ-UHFFFAOYSA-N","InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3","Cc1nc2CCCc2nc1C","C9H12N2",0,"148.100048404","149.107324856","171.089269484","166.133873962","147.092771952",207.11390132,0.586,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 2; food_additive_ACToRUseDB = 2; flavor = 1","ACToR Assays and Lists = 2; ACToR UseDB = 2"]
["44654","44655","2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-(3-methylphenyl)-3-oxo-, methyl ester","Methyl 3-oxo-7-(m-tolyl)-2,4,10-trioxa-7-azaundecan-11-oate","25790-28-7",{"$error":"#N/A"},"COC(=O)OCCN(CCOC(=O)OC)C1=CC=CC(C)=C1;COC(=O)OCCN(CCOC(=O)OC)c1cccc(C)c1",false,"kemimarket;reach_annex_iii","AIKNSKGNNYHMPF-UHFFFAOYSA-N","InChI=1S/C15H21NO6/c1-12-5-4-6-13(11-12)16(7-9-21-14(17)19-2)8-10-22-15(18)20-3/h4-6,11H,7-10H2,1-3H3","COC(=O)OCCN(c1cccc(c1)C)CCOC(=O)OC","AIKNSKGNNYHMPF-UHFFFAOYSA-N","InChI=1S/C15H21NO6/c1-12-5-4-6-13(11-12)16(7-9-21-14(17)19-2)8-10-22-15(18)20-3/h4-6,11H,7-10H2,1-3H3","COC(=O)OCCN(c1cccc(c1)C)CCOC(=O)OC","C15H21N1O6",0,"311.136887402","312.144163854","334.126108482","329.17071296","310.12961095",370.150740318,3.072,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97689",{"$error":"#N/A"},"2,5-Dimethyl-4-ethoxyfuran-3(2H)-one","4-ethoxy-2,5-dimethylfuran-3(2H)-one","65330-49-6",{"$error":"#N/A"},"CCOC1=C(C)OC(C)C1=O",false,"efsa;reach_annex_iii;cp_cat","AILFSZXBRNLVHY-UHFFFAOYSA-N","InChI=1S/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3","CCOC1=C(C)OC(C1=O)C","AILFSZXBRNLVHY-UHFFFAOYSA-N","InChI=1S/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3","CCOC1=C(C)OC(C1=O)C","C8H12O3",0,"156.078644244","157.085920696","179.067865324","174.112469802","155.071367792",215.09249716,1.345,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92889",{"$error":"#N/A"},"Hexanenitrile","hexanenitrile","628-73-9",{"$error":"#N/A"},"CCCCCC#N",false,"kemimarket;reach_annex_iii;cp_cat","AILKHAQXUAOOFU-UHFFFAOYSA-N","InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3","CCCCCC#N","AILKHAQXUAOOFU-UHFFFAOYSA-N","InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3","CCCCCC#N","C6H11N1",0,"97.089149362","98.096425814","120.078370442","115.12297492","96.08187291",156.103002278,1.991,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 1","fragrance = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["72249","99298","Potassium indan-5-sulphonate","Ammonium indan-5-sulphonate","50402-68-1","66605-88-7","[K+].[O-][S](=O)(=O)c1ccc2CCCc2c1;[NH4+].[O-][S](=O)(=O)c1ccc2CCCc2c1",false,"reach_annex_iii","AILKKOPVJSGLJK-UHFFFAOYSA-N","InChI=1S/C9H10O3S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,10,11,12)","OS(=O)(=O)c1ccc2c(c1)CCC2","AILKKOPVJSGLJK-UHFFFAOYSA-N","InChI=1S/C9H10O3S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,10,11,12)","OS(=O)(=O)c1ccc2c(c1)CCC2","C9H10O3S1",0,"198.03506491","199.042341362","221.02428599","216.068890468","197.027788458",257.048917826,1.509,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28952",{"$error":"#N/A"},"1,1,1,2,2,3,4,5,5,6,6,6-Dodecafluoro-3,4-bis(trifluoromethyl)hexane",{"$error":"#N/A"},"1735-48-4",{"$error":"#N/A"},"FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F",false,"sfishfluoro","AILNJPONTDNFHN-UHFFFAOYSA-N","InChI=1S/C8F18/c9-1(5(15,16)17,3(11,12)7(21,22)23)2(10,6(18,19)20)4(13,14)8(24,25)26","FC(C(C(C(F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(C(F)(F)F)F)F)(F)F","AILNJPONTDNFHN-UHFFFAOYSA-N","InChI=1S/C8F18/c9-1(5(15,16)17,3(11,12)7(21,22)23)2(10,6(18,19)20)4(13,14)8(24,25)26","FC(C(C(C(F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(C(F)(F)F)F)F)(F)F","C8F18",0,"437.9712576","438.978534052","460.96047868","456.005083158",{"$error":"#N/A"},496.985110516,8.62,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3686",{"$error":"#N/A"},"DORETINEL",{"$error":"#N/A"},"104561-36-6",{"$error":"#N/A"},"C\\C(=C/c1ccc(CO)cc1)c2ccc3c(c2)C(C)(C)C(O)CC3(C)C",false,"cp_cat","AILNZJCWRAWPSD-UHFFFAOYSA-N","InChI=1S/C24H30O2/c1-16(12-17-6-8-18(15-25)9-7-17)19-10-11-20-21(13-19)24(4,5)22(26)14-23(20,2)3/h6-13,22,25-26H,14-15H2,1-5H3","OCc1ccc(cc1)C=C(c1ccc2c(c1)C(C)(C)C(CC2(C)C)O)C","AILNZJCWRAWPSD-FOWTUZBSSA-N","InChI=1S/C24H30O2/c1-16(12-17-6-8-18(15-25)9-7-17)19-10-11-20-21(13-19)24(4,5)22(26)14-23(20,2)3/h6-13,22,25-26H,14-15H2,1-5H3/b16-12+","OCc1ccc(cc1)/C=C(/c1ccc2c(c1)C(C)(C)C(CC2(C)C)O)\\C","C24H30O2",0,"350.2245802","351.231856652","373.21380128","368.258405758","349.217303748",409.238433116,5.235,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["48403",{"$error":"#N/A"},"2,6-dimethylcyclohexan-1-one",{"$error":"#N/A"},"2816-57-1",{"$error":"#N/A"},"CC1CCCC(C)C1=O",false,"reach_annex_iii;cp_cat","AILVYPLQKCQNJC-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3","O=C1C(C)CCCC1C","AILVYPLQKCQNJC-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3","O=C1C(C)CCCC1C","C8H14O1",0,"126.104465068","127.11174152","149.093686148","144.138290626","125.097188616",185.118317984,1.506,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39522",{"$error":"#N/A"},"2',4'-dihydroxypropiophenone oxime","1-Propanone, 1-(2,4-dihydroxyphenyl)-, oxime","22919-58-0",{"$error":"#N/A"},"CC\\C(NO)=C\\1C=CC(=O)C=C1O",false,"reach_annex_iii","AIMGVSSPLNNQNU-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-2-8(10-13)7-4-3-6(11)5-9(7)12/h3-4,7-8H,2,5H2,1H3","CCC(C1C=CC(=O)CC1=O)N=O","AIMGVSSPLNNQNU-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-2-8(10-13)7-4-3-6(11)5-9(7)12/h3-4,7-8H,2,5H2,1H3","CCC(C1C=CC(=O)CC1=O)N=O","C9H11N1O3",0,"181.073893222","182.081169674","204.063114302","199.10771878","180.06661677",240.087746138,-0.171,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77230",{"$error":"#N/A"},"tiquinamide",{"$error":"#N/A"},"53400-67-2",{"$error":"#N/A"},"Cc1cnc2C(CCCc2c1)C(N)=S",false,"cp_cat","AIMIAJHGOMWBQG-UHFFFAOYSA-N","InChI=1S/C11H14N2S/c1-7-5-8-3-2-4-9(11(12)14)10(8)13-6-7/h5-6,9H,2-4H2,1H3,(H2,12,14)","NC(=S)C1CCCc2c1ncc(c2)C","AIMIAJHGOMWBQG-UHFFFAOYSA-N","InChI=1S/C11H14N2S/c1-7-5-8-3-2-4-9(11(12)14)10(8)13-6-7/h5-6,9H,2-4H2,1H3,(H2,12,14)","NC(=S)C1CCCc2c1ncc(c2)C","C11H14N2S1",0,"206.087769198","207.09504565","229.076990278","224.121594756","205.080492746",265.101622114,0.916,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5358",{"$error":"#N/A"},"2,4-dihydro-5-methyl-3H-pyrazol-3-one","3-Methyl-5-pyrazolone","108-26-9",{"$error":"#N/A"},"CC1=NNC(=O)C1",false,"kemimarket;stoffident;norman","AIMMGJXCJTVLHA-UHFFFAOYSA-N","InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h3H,2H2,1H3","CC1N=NC(=O)C1","AIMMGJXCJTVLHA-UHFFFAOYSA-N","InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h3H,2H2,1H3","CC1N=NC(=O)C1","C4H6N2O1",0,"98.048012832","99.055289284","121.037233912","116.08183839","97.04073638",157.061865748,0.403,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["20822","34035","Trifloxysulfuron","2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)-;[Name confidential or not available];Trifloxysulfuron-sodium","145099-21-4","199119-58-9","COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2OCC(F)(F)F)=N1;[Na+].COC1=CC(OC)=NC(NC(=O)[N-]S(=O)(=O)C2=NC=CC=C2OCC(F)(F)F)=N1",false,"kemimarket;mzclouddb;t3db","AIMMSOZBPYFASU-UHFFFAOYSA-N","InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)","COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1OCC(F)(F)F","AIMMSOZBPYFASU-UHFFFAOYSA-N","InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)","COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1OCC(F)(F)F","C14H14F3N5O6S1",0,"437.061688548","438.068965","460.050909628","455.095514106","436.054412096",496.075541464,2.719,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 4; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 5; ACToR UseDB = 1"]
["92004",{"$error":"#N/A"},"Cyclopropanecarboxamide",{"$error":"#N/A"},"6228-73-5",{"$error":"#N/A"},"NC(=O)C1CC1",false,"kemimarket;reach_annex_iii","AIMMVWOEOZMVMS-UHFFFAOYSA-N","InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)","NC(=O)C1CC1","AIMMVWOEOZMVMS-UHFFFAOYSA-N","InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)","NC(=O)C1CC1","C4H7N1O1",0,"85.052763854","86.060040306","108.041984934","103.086589412","84.045487402",144.06661677,-0.602,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86916",{"$error":"#N/A"},"Nitro-tert-butane","Propane, 2-methyl-2-nitro-","594-70-7",{"$error":"#N/A"},"CC(C)(C)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AIMREYQYBFBEGQ-UHFFFAOYSA-N","InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3","CC([N+](=O)[O-])(C)C","AIMREYQYBFBEGQ-UHFFFAOYSA-N","InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3","CC([N+](=O)[O-])(C)C","C4H9N1O2",0,"103.063328538","104.07060499","126.052549618","121.097154096","102.056052086",162.077181454,1.241,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66028","66029","1,4-Benzenediamine, N,N'-dicyclohexyl-","N,N'-dicyclohexyl-p-phenylenediamine","4175-38-6",{"$error":"#N/A"},"C1CCC(CC1)NC1=CC=C(NC2CCCCC2)C=C1;C1CCC(CC1)Nc2ccc(NC3CCCCC3)cc2",false,"kemimarket;reach_annex_iii","AIMXDOGPMWDCDF-UHFFFAOYSA-N","InChI=1S/C18H28N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h11-16,19-20H,1-10H2","C1CCC(CC1)Nc1ccc(cc1)NC1CCCCC1","AIMXDOGPMWDCDF-UHFFFAOYSA-N","InChI=1S/C18H28N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h11-16,19-20H,1-10H2","C1CCC(CC1)Nc1ccc(cc1)NC1CCCCC1","C18H28N2",0,"272.225248916","273.232525368","295.214469996","290.259074474","271.217972464",331.239101832,4.97,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47333",{"$error":"#N/A"},"Methyl (Z)-tetracos-15-enoate",{"$error":"#N/A"},"2733-88-2",{"$error":"#N/A"},"CCCCCCCC\\C=C/CCCCCCCCCCCCCC(=O)OC",false,"reach_annex_iii","AINIZSBLAFHZCP-UHFFFAOYSA-N","InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC","AINIZSBLAFHZCP-KHPPLWFESA-N","InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3/b11-10-","CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)OC","C25H48O2",0,"380.365430776","381.372707228","403.354651856","398.399256334","379.358154324",439.379283692,11.927,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98345",{"$error":"#N/A"},"3-methylnonan-1-al",{"$error":"#N/A"},"65899-13-0",{"$error":"#N/A"},"CCCCCCC(C)CC=O",false,"reach_annex_iii","AINZHCCLJXQMHM-UHFFFAOYSA-N","InChI=1S/C10H20O/c1-3-4-5-6-7-10(2)8-9-11/h9-10H,3-8H2,1-2H3","CCCCCCC(CC=O)C","AINZHCCLJXQMHM-UHFFFAOYSA-N","InChI=1S/C10H20O/c1-3-4-5-6-7-10(2)8-9-11/h9-10H,3-8H2,1-2H3","CCCCCCC(CC=O)C","C10H20O1",0,"156.15141526","157.158691712","179.14063634","174.185240818","155.144138808",215.165268176,4.509,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138004",{"$error":"#N/A"},"2-(2-pyridylazo)-4-sulpho-1-naphthyl pivalate",{"$error":"#N/A"},"94006-36-7",{"$error":"#N/A"},"CC(C)(C)C(=O)Oc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccccn3",false,"reach_annex_iii","AIOACQSIUYJNGF-UHFFFAOYSA-N","InChI=1S/C20H19N3O5S/c1-20(2,3)19(24)28-18-14-9-5-4-8-13(14)16(29(25,26)27)12-15(18)22-23-17-10-6-7-11-21-17/h4-12H,1-3H3,(H,25,26,27)","O=C(C(C)(C)C)Oc1c(N=Nc2ccccn2)cc(c2c1cccc2)S(=O)(=O)O","AIOACQSIUYJNGF-UHFFFAOYSA-N","InChI=1S/C20H19N3O5S/c1-20(2,3)19(24)28-18-14-9-5-4-8-13(14)16(29(25,26)27)12-15(18)22-23-17-10-6-7-11-21-17/h4-12H,1-3H3,(H,25,26,27)","O=C(C(C)(C)C)Oc1c(N=Nc2ccccn2)cc(c2c1cccc2)S(=O)(=O)O","C20H19N3O5S1",0,"413.104541468","414.11181792","436.093762548","431.138367026","412.097265016",472.118394384,4.008,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119296",{"$error":"#N/A"},"nocloprost",{"$error":"#N/A"},"79360-43-3",{"$error":"#N/A"},"CCCCC(C)(C)C(O)\\C=C\\C1C(O)CC(Cl)C1C\\C=C\\CCCC(O)=O",false,"cp_cat","AIOFTOLPMOTZKD-UHFFFAOYSA-N","InChI=1S/C22H37ClO4/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)","CCCCC(C(C=CC1C(O)CC(C1CC=CCCCC(=O)O)Cl)O)(C)C","AIOFTOLPMOTZKD-JQAHBYNNSA-N","InChI=1S/C22H37ClO4/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6+,13-12+","CCCCC(C(/C=C/C1C(O)CC(C1C/C=C/CCCC(=O)O)Cl)O)(C)C","C22H37Cl1O4",0,"400.238037374","401.245313826","423.227258454","418.271862932","399.230760922",459.25189029,5.206,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74799","74800","Hesperetin","(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone;HESPERETIN;hesperetin","520-33-2",{"$error":"#N/A"},"COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O;COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2",false,"kemimarket;mzclouddb;cosing;reach_annex_iii;cp_cat;tedx2","AIONOLUJZLIMTK-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3","COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)O","AIONOLUJZLIMTK-AWEZNQCLSA-N","InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1","COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O","C16H14O6",0,"302.079038168","303.08631462","325.068259248","320.112863726","301.071761716",361.092891084,1.676,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"skin conditioner = 24","antioxidant = 8; flavorant = 8; skinconditioning = 8","drug = 6; food_additive = 6; human_metabolite = 6; anticholesteremic = 3; drug_ACToRUseDB = 3; flavor = 3; food_additive_ACToRUseDB = 3","ACToR Assays and Lists = 15; ACToR UseDB = 6; Drugbank = 3"]
["131326",{"$error":"#N/A"},"3-chlorodihydro-3,5-dimethyl-5-phenylfuran-2(3H)-one",{"$error":"#N/A"},"89630-70-6",{"$error":"#N/A"},"CC1(Cl)CC(C)(OC1=O)c2ccccc2",false,"reach_annex_iii","AIOSGNIKZIVZJX-UHFFFAOYSA-N","InChI=1S/C12H13ClO2/c1-11(13)8-12(2,15-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3","O=C1OC(CC1(C)Cl)(C)c1ccccc1","AIOSGNIKZIVZJX-UHFFFAOYSA-N","InChI=1S/C12H13ClO2/c1-11(13)8-12(2,15-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3","O=C1OC(CC1(C)Cl)(C)c1ccccc1","C12H13Cl1O2",0,"224.060407366","225.067683818","247.049628446","242.094232924","223.053130914",283.074260282,2.62,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2162","2165","Baquiloprim","baquiloprim","102280-35-3",{"$error":"#N/A"},"CC1=CC(=C2C=CC=NC2=C1N(C)C)CC3=CN=C(N=C3N)N;CN(C)C1=C(C)C=C(CC2=C(N)N=C(N)N=C2)C2=CC=CN=C12",false,"norman;frenchlist;massbankref;normanpri","AIOWJIMWVFWROP-UHFFFAOYSA-N","InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)","Nc1ncc(c(n1)N)Cc1cc(C)c(c2c1cccn2)N(C)C","AIOWJIMWVFWROP-UHFFFAOYSA-N","InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)","Nc1ncc(c(n1)N)Cc1cc(C)c(c2c1cccn2)N(C)C","C17H20N6",0,"308.1749447","309.182221152","331.16416578","326.208770258","307.167668248",367.188797616,1.844,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["94344","94690","[[4-[(Heptadecafluorononenyl)oxy]phenyl]methyl]phosphonic acid","[[4-[(Heptadecafluorononenyl)oxy]phenyl]methyl]phosphonic acid, monosodium salt","63513-12-2","63661-51-8","OP(O)(=O)CC1=CC=C(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1;[Na+].OP([O-])(=O)CC1=CC=C(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1",false,"sfishfluoro","AIOYDPRIRKONCK-UHFFFAOYSA-N","InChI=1S/C16H8F17O4P/c17-8(9(18)37-7-3-1-6(2-4-7)5-38(34,35)36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H2,34,35,36)","FC(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)Oc1ccc(cc1)CP(=O)(O)O","AIOYDPRIRKONCK-UHFFFAOYSA-N","InChI=1S/C16H8F17O4P/c17-8(9(18)37-7-3-1-6(2-4-7)5-38(34,35)36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H2,34,35,36)","FC(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)Oc1ccc(cc1)CP(=O)(O)O","C16H8F17O4P1",0,"617.988874626","618.996151078","640.978095706","636.022700184","616.981598174",677.002727542,6.816,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65058",{"$error":"#N/A"},"[S(R*,R*)]-2-(benzylideneamino)-1-(4-nitrophenyl)propane-1,3-diol",{"$error":"#N/A"},"40830-68-0",{"$error":"#N/A"},"OC[C@H](N=Cc1ccccc1)[C@@H](O)c2ccc(cc2)[N+]([O-])=O",false,"reach_annex_iii","AIPCTGYIYJYHIJ-UHFFFAOYSA-N","InChI=1S/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2","OCC(C(c1ccc(cc1)[N+](=O)[O-])O)N=Cc1ccccc1","AIPCTGYIYJYHIJ-HOTGVXAUSA-N","InChI=1S/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2/t15-,16-/m0/s1","OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)N=Cc1ccccc1","C16H16N2O4",0,"300.111007012","301.118283464","323.100228092","318.14483257","299.10373056",359.124859928,2.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80416",{"$error":"#N/A"},"[R(R*,R*)]-2-(benzylideneamino)-1-(4-nitrophenyl)propane-1,3-diol",{"$error":"#N/A"},"55174-65-7",{"$error":"#N/A"},"OC[C@@H](N=Cc1ccccc1)[C@H](O)c2ccc(cc2)[N+]([O-])=O",false,"reach_annex_iii","AIPCTGYIYJYHIJ-UHFFFAOYSA-N","InChI=1S/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2","OCC(C(c1ccc(cc1)[N+](=O)[O-])O)N=Cc1ccccc1","AIPCTGYIYJYHIJ-HZPDHXFCSA-N","InChI=1S/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2/t15-,16-/m1/s1","OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)N=Cc1ccccc1","C16H16N2O4",0,"300.111007012","301.118283464","323.100228092","318.14483257","299.10373056",359.124859928,2.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26955",{"$error":"#N/A"},"Allyl cyclohexanecarboxylate",{"$error":"#N/A"},"16491-63-7",{"$error":"#N/A"},"C=CCOC(=O)C1CCCCC1",false,"kemimarket;reach_annex_iii","AIPJCMMALQPRMK-UHFFFAOYSA-N","InChI=1S/C10H16O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2,9H,1,3-8H2","C=CCOC(=O)C1CCCCC1","AIPJCMMALQPRMK-UHFFFAOYSA-N","InChI=1S/C10H16O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2,9H,1,3-8H2","C=CCOC(=O)C1CCCCC1","C10H16O2",0,"168.115029752","169.122306204","191.104250832","186.14885531","167.1077533",227.128882668,2.769,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62650",{"$error":"#N/A"},"Dichlorobenzyl chloride",{"$error":"#N/A"},"38721-71-0",{"$error":"#N/A"},"ClCc1cccc(Cl)c1Cl",false,"reach_annex_iii","AIPJZPPOFWCJRC-UHFFFAOYSA-N","InChI=1S/C7H5Cl3/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2","ClCc1cccc(c1Cl)Cl","AIPJZPPOFWCJRC-UHFFFAOYSA-N","InChI=1S/C7H5Cl3/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2","ClCc1cccc(c1Cl)Cl","C7H5Cl3",0,"193.94568329","194.952959742","216.93490437","211.979508848","192.938406838",252.959536206,3.729,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100871",{"$error":"#N/A"},"3,3'-[[4-[(2-chloro-4,6-dinitrophenyl)azo]naphthyl]imino]bispropane-1,2-diol",{"$error":"#N/A"},"67827-62-7",{"$error":"#N/A"},"OCC(O)CN(CC(O)CO)c1ccc(N=Nc2c(Cl)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c3ccccc13",false,"reach_annex_iii","AIPKWLSKNQFYJL-UHFFFAOYSA-N","InChI=1S/C22H22ClN5O8/c23-18-7-13(27(33)34)8-21(28(35)36)22(18)25-24-19-5-6-20(17-4-2-1-3-16(17)19)26(9-14(31)11-29)10-15(32)12-30/h1-8,14-15,29-32H,9-12H2","OCC(CN(c1ccc(c2c1cccc2)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC(CO)O)O","AIPKWLSKNQFYJL-UHFFFAOYSA-N","InChI=1S/C22H22ClN5O8/c23-18-7-13(27(33)34)8-21(28(35)36)22(18)25-24-19-5-6-20(17-4-2-1-3-16(17)19)26(9-14(31)11-29)10-15(32)12-30/h1-8,14-15,29-32H,9-12H2","OCC(CN(c1ccc(c2c1cccc2)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC(CO)O)O","C22H22Cl1N5O8",0,"519.115690424","520.122966876","542.104911504","537.149515982","518.108413972",578.12954334,3.259,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40049",{"$error":"#N/A"},"N-DL-alanyl-DL-norvaline",{"$error":"#N/A"},"2325-18-0",{"$error":"#N/A"},"CCC[C@H](NC(=O)[C@@H](C)[NH3+])C([O-])=O",false,"reach_annex_iii","AIPOPRCRQHBMLB-UHFFFAOYSA-N","InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)","CCCC(C(=O)O)NC(=O)C(N)C","AIPOPRCRQHBMLB-RITPCOANSA-N","InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1","CCC[C@@H](C(=O)O)NC(=O)[C@H](N)C","C8H16N2O3",0,"188.116092392","189.123368844","211.105313472","206.14991795","187.10881594",247.129945308,-2.199,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5492","5493","Diethyl benzylphosphonate",{"$error":"#N/A"},"1080-32-6",{"$error":"#N/A"},"CCO[P](=O)(Cc1ccccc1)OCC;CCOP(=O)(CC1=CC=CC=C1)OCC",false,"reach_annex_iii;kemimarket","AIPRAPZUGUTQKX-UHFFFAOYSA-N","InChI=1S/C11H17O3P/c1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3","CCOP(=O)(Cc1ccccc1)OCC","AIPRAPZUGUTQKX-UHFFFAOYSA-N","InChI=1S/C11H17O3P/c1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3","CCOP(=O)(Cc1ccccc1)OCC","C11H17O3P1",0,"228.091530894","229.098807346","251.080751974","246.125356452","227.084254442",287.10538381,2.077,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137771",{"$error":"#N/A"},"Sodium 2-(4-aminophenyl)-6-methylbenzothiazolesulphonate",{"$error":"#N/A"},"93983-05-2",{"$error":"#N/A"},"[Na+].Cc1ccc2nc(sc2c1)[S](=O)(=O)Oc3ccc(N)cc3",false,"reach_annex_iii","AJEZIZVSQVHZIL-UHFFFAOYSA-N","InChI=1S/C14H12N2O3S2/c1-9-2-7-12-13(8-9)20-14(16-12)21(17,18)19-11-5-3-10(15)4-6-11/h2-8H,15H2,1H3","Nc1ccc(cc1)OS(=O)(=O)c1nc2c(s1)cc(cc2)C","AJEZIZVSQVHZIL-UHFFFAOYSA-N","InChI=1S/C14H12N2O3S2/c1-9-2-7-12-13(8-9)20-14(16-12)21(17,18)19-11-5-3-10(15)4-6-11/h2-8H,15H2,1H3","Nc1ccc(cc1)OS(=O)(=O)c1nc2c(s1)cc(cc2)C","C14H12N2O3S2",0,"320.028933724","321.036210176","343.018154804","338.062759282","319.021657272",379.04278664,1.312,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79373",{"$error":"#N/A"},"Ethyl 2-bromoundecanoate",{"$error":"#N/A"},"5445-40-9",{"$error":"#N/A"},"CCCCCCCCCC(Br)C(=O)OCC",false,"reach_annex_iii","AJPBEWRTHGLNRQ-UHFFFAOYSA-N","InChI=1S/C13H25BrO2/c1-3-5-6-7-8-9-10-11-12(14)13(15)16-4-2/h12H,3-11H2,1-2H3","CCCCCCCCCC(C(=O)OCC)Br","AJPBEWRTHGLNRQ-UHFFFAOYSA-N","InChI=1S/C13H25BrO2/c1-3-5-6-7-8-9-10-11-12(14)13(15)16-4-2/h12H,3-11H2,1-2H3","CCCCCCCCCC(C(=O)OCC)Br","C13H25Br1O2",0,"292.10379294","293.111069392","315.09301402","310.137618498","291.096516488",351.117645856,5.873,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61227",{"$error":"#N/A"},"2-[2-(3,3-dimethyloxiranyl)vinyl]-2,3-dimethyloxirane",{"$error":"#N/A"},"3765-28-4",{"$error":"#N/A"},"CC1OC1(C)\\C=C\\C2OC2(C)C",false,"reach_annex_iii","AJXYQJKBNYBUFD-UHFFFAOYSA-N","InChI=1S/C10H16O2/c1-7-10(4,11-7)6-5-8-9(2,3)12-8/h5-8H,1-4H3","CC1OC1(C)C=CC1OC1(C)C","AJXYQJKBNYBUFD-AATRIKPKSA-N","InChI=1S/C10H16O2/c1-7-10(4,11-7)6-5-8-9(2,3)12-8/h5-8H,1-4H3/b6-5+","CC1OC1(C)/C=C/C1OC1(C)C","C10H16O2",0,"168.115029752","169.122306204","191.104250832","186.14885531","167.1077533",227.128882668,1.663,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74218","110698","3,6-dihydroxynaphthalene-2,7-disulphonic acid, sodium salt","Disodium 3,6-dihydroxynaphthalene-2,7-disulphonate","51690-40-5","7153-21-1","[Na+].Oc1cc2cc(O)c(cc2cc1[S](O)(=O)=O)[S]([O-])(=O)=O;[Na].Oc1cc2cc(O)c(cc2cc1[S](O)(=O)=O)[S](O)(=O)=O",false,"reach_annex_iii","AKYPSKXBHUGOHU-UHFFFAOYSA-N","InChI=1S/C10H8O8S2/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","Oc1cc2cc(O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O","AKYPSKXBHUGOHU-UHFFFAOYSA-N","InChI=1S/C10H8O8S2/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","Oc1cc2cc(O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O","C10H8O8S2",0,"319.966058676","320.973335128","342.955279756","337.999884234","318.958782224",378.979911592,2.238,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42717","42718;42719","1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-2-propenyl- (TSCA)","N-allyl-N-ethylheptadecafluorooctanesulphonamide;1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-2-propenyl-","24924-36-5",{"$error":"#N/A"},"C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC=C)C;CCN(CC=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;CCN(CC=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"norman;reach_annex_iii;pfastrier;sfishfluoro","ALIDKXPAUJUDJU-UHFFFAOYSA-N","InChI=1S/C13H10F17NO2S/c1-3-5-31(4-2)34(32,33)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h3H,1,4-5H2,2H3","C=CCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC","ALIDKXPAUJUDJU-UHFFFAOYSA-N","InChI=1S/C13H10F17NO2S/c1-3-5-31(4-2)34(32,33)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h3H,1,4-5H2,2H3","C=CCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC","C13H10F17N1O2S1",0,"567.0160787","568.023355152","590.00529978","585.049904258","566.008802248",626.029931616,7.864,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58484",{"$error":"#N/A"},"Sesquimustard: 1,2-Bis(2-chloroethylthio)ethane",{"$error":"#N/A"},"3563-36-8",{"$error":"#N/A"},"ClCCSCCSCCCl",false,"cp_cat","AMGNHZVUZWILSB-UHFFFAOYSA-N","InChI=1S/C6H12Cl2S2/c7-1-3-9-5-6-10-4-2-8/h1-6H2","ClCCSCCSCCCl","AMGNHZVUZWILSB-UHFFFAOYSA-N","InChI=1S/C6H12Cl2S2/c7-1-3-9-5-6-10-4-2-8/h1-6H2","ClCCSCCSCCCl","C6H12Cl2S2",0,"217.975747264","218.983023716","240.964968344","236.009572822","216.968470812",276.98960018,3.682,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"chemical_warfare = 1; chemical_warfare_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["129915","129916","(carboxymethyl)dimethyloleylammonium hydroxide","OLEYL BETAINE;9-Octadecen-1-aminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt, (9Z)-","871-37-4",{"$error":"#N/A"},"CCCCCCCC\\C=C/CCCCCCCC[N+](C)(C)CC([O-])=O",false,"cosing;reach_annex_iii;norman","AMRBZKOCOOPYNY-UHFFFAOYSA-O","InChI=1S/C22H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22(24)25/h11-12H,4-10,13-21H2,1-3H3/p+1","CCCCCCCCC=CCCCCCCCC[N+](CC(=O)O)(C)C","AMRBZKOCOOPYNY-QXMHVHEDSA-O","InChI=1S/C22H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22(24)25/h11-12H,4-10,13-21H2,1-3H3/p+1/b12-11-","CCCCCCCC/C=C\\CCCCCCCC[N+](CC(=O)O)(C)C","C22H44N1O2",1,"354.337204658","355.34448111","377.326425738","372.371030216","353.329928206",413.351057574,8.054,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32761","32762","3'-Iodoacetanilide","3'-iodoacetanilide","19230-45-6",{"$error":"#N/A"},"CC(=O)NC1=CC(I)=CC=C1;CC(=O)Nc1cccc(I)c1",false,"kemimarket;reach_annex_iii","AMUUVYMMGLMBIW-UHFFFAOYSA-N","InChI=1S/C8H8INO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)","CC(=O)Nc1cccc(c1)I","AMUUVYMMGLMBIW-UHFFFAOYSA-N","InChI=1S/C8H8INO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)","CC(=O)Nc1cccc(c1)I","C8H8I1N1O1",0,"260.965061886","261.972338338","283.954282966","278.998887444","259.957785434",319.978914802,2.344,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95316",{"$error":"#N/A"},"Ethyl (3ß-acetoxy-17-azido-16a-hydroxypregn-5-en-20-ylidene)carbazate",{"$error":"#N/A"},"63973-99-9",{"$error":"#N/A"},"CCOC(=O)N\\N=C(C)\\[C@@]1(N=[N+]=[N-])[C@H](O)CC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(C)=O",false,"reach_annex_iii","ANTXTZFQFUJOEW-UHFFFAOYSA-N","InChI=1S/C26H40N5O5/c1-6-35-23(34)29-28-15(2)26(30-31-27)22(33)14-21-19-8-7-17-13-18(36-16(3)32)9-11-24(17,4)20(19)10-12-25(21,26)5/h7,15,18-22,27,33H,6,8-14H2,1-5H3/q+1","CCOC(=O)N=NC(C1(N=[N+]=N)C(O)CC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C","ANTXTZFQFUJOEW-WXZJHQRESA-N","InChI=1S/C26H40N5O5/c1-6-35-23(34)29-28-15(2)26(30-31-27)22(33)14-21-19-8-7-17-13-18(36-16(3)32)9-11-24(17,4)20(19)10-12-25(21,26)5/h7,15,18-22,27,33H,6,8-14H2,1-5H3/q+1/b29-28+/t15?,18-,19?,20?,21?,22+,24-,25-,26+/m0/s1","CCOC(=O)/N=N/C([C@@]1(N=[N+]=N)[C@H](O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C","C26H40N5O5",1,"502.30294443","503.310220882","525.29216551","520.336769988","501.295667978",561.316797346,5.322,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53966","53967","(2,6-Dichlorophenyl)acetonitrile","(2,6-dichlorophenyl)acetonitrile","3215-64-3",{"$error":"#N/A"},"ClC1=CC=CC(Cl)=C1CC#N;Clc1cccc(Cl)c1CC#N",false,"kemimarket;reach_annex_iii","AOEJUUCUKRUCEF-UHFFFAOYSA-N","InChI=1S/C8H5Cl2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2","N#CCc1c(Cl)cccc1Cl","AOEJUUCUKRUCEF-UHFFFAOYSA-N","InChI=1S/C8H5Cl2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2","N#CCc1c(Cl)cccc1Cl","C8H5Cl2N1",0,"184.97990459","185.987181042","207.96912567","203.013730148","183.972628138",243.993757506,2.804,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81812",{"$error":"#N/A"},"Cyenopyrafen",{"$error":"#N/A"},"560121-52-0",{"$error":"#N/A"},"Cc1nn(C)c(C(OC(=O)C(C)(C)C)=C(C#N)c2ccc(cc2)C(C)(C)C)c1C",false,"norman","APJLTUBHYCOZJI-UHFFFAOYSA-N","InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3","N#CC(=C(c1n(C)nc(c1C)C)OC(=O)C(C)(C)C)c1ccc(cc1)C(C)(C)C","APJLTUBHYCOZJI-UHFFFAOYSA-N","InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3","N#CC(=C(c1n(C)nc(c1C)C)OC(=O)C(C)(C)C)c1ccc(cc1)C(C)(C)C","C24H31N3O2",0,"393.241627262","394.248903714","416.230848342","411.27545282","392.23435081",452.255480178,5.499,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84707","84708","Naphthalene, 2-bromo-","2-bromonaphthalene","580-13-2",{"$error":"#N/A"},"BrC1=CC=C2C=CC=CC2=C1;Brc1ccc2ccccc2c1",false,"kemimarket;reach_annex_iii","APSMUYYLXZULMS-UHFFFAOYSA-N","InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H","Brc1ccc2c(c1)cccc2","APSMUYYLXZULMS-UHFFFAOYSA-N","InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H","Brc1ccc2c(c1)cccc2","C10H7Br1",0,"205.973113124","206.980389576","228.962334204","224.006938682","204.965836672",264.98696604,4.086,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37318",{"$error":"#N/A"},"N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(2-methylphenyl)azo]naphthalene-2-carboxamide",{"$error":"#N/A"},"21839-86-1",{"$error":"#N/A"},"Cc1ccccc1N\\N=C2\\C(=O)C(=Cc3ccccc23)C(=O)Nc4ccc(Cl)cc4C",false,"reach_annex_iii","AQTFUVXFAHTKBO-UHFFFAOYSA-N","InChI=1S/C25H20ClN3O2/c1-15-7-3-6-10-22(15)28-29-23-19-9-5-4-8-17(19)14-20(24(23)30)25(31)27-21-12-11-18(26)13-16(21)2/h3-14,23H,1-2H3,(H,27,31)","Clc1ccc(c(c1)C)NC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1ccccc1C","AQTFUVXFAHTKBO-ZQHSETAFSA-N","InChI=1S/C25H20ClN3O2/c1-15-7-3-6-10-22(15)28-29-23-19-9-5-4-8-17(19)14-20(24(23)30)25(31)27-21-12-11-18(26)13-16(21)2/h3-14,23H,1-2H3,(H,27,31)/b29-28+","Clc1ccc(c(c1)C)NC(=O)C1=Cc2ccccc2C(C1=O)/N=N/c1ccccc1C","C25H20Cl1N3O2",0,"429.12440462","430.131681072","452.1136257","447.158230178","428.117128168",488.138257536,5.723,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60504",{"$error":"#N/A"},"Alpha-keto-delta-guanidinovaleric acid",{"$error":"#N/A"},"3715-10-4",{"$error":"#N/A"},"NC(=N)NCCCC(=O)C(O)=O",false,"t3db","ARBHXJXXVVHMET-UHFFFAOYSA-N","InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)","NC(=N)NCCCC(=O)C(=O)O","ARBHXJXXVVHMET-UHFFFAOYSA-N","InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)","NC(=N)NCCCC(=O)C(=O)O","C6H11N3O3",0,"173.080041242","174.087317694","196.069262322","191.1138668","172.07276479",232.093894158,-0.631,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8179",{"$error":"#N/A"},"tallimustine",{"$error":"#N/A"},"115308-98-0",{"$error":"#N/A"},"Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(cc4)N(CCCl)CCCl)cn3C)cn2C)cc1C(=O)NCCC(N)=N",false,"cp_cat","ARKYUICTMUZVEW-UHFFFAOYSA-N","InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)","ClCCN(c1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC(=N)N)CCCl","ARKYUICTMUZVEW-UHFFFAOYSA-N","InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)","ClCCN(c1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC(=N)N)CCCl","C32H38Cl2N10O4",0,"696.245455216","697.252731668","719.234676296","714.279280774","695.238178764",755.259308132,3.931,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["123401","123402","Diphenyl hydrogen phosphate","diphenyl hydrogen phosphate;Diphenyl phosphate;Diphenyl phosphate|diphenyl hydrogen phosphate","838-85-7",{"$error":"#N/A"},"O[P](=O)(Oc1ccccc1)Oc2ccccc2;OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1",false,"reach_annex_iii;cp_cat;kemimarket;massbankref;norman","ASMQGLCHMVWBQR-UHFFFAOYSA-N","InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)","OP(=O)(Oc1ccccc1)Oc1ccccc1","ASMQGLCHMVWBQR-UHFFFAOYSA-N","InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)","OP(=O)(Oc1ccccc1)Oc1ccccc1","C12H11O4P1",0,"250.039495322","251.046771774","273.028716402","268.07332088","249.03221887",309.053348238,2.625,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"paint = 3; consumer_use = 1; manufacturing = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["29927","29928","1H-Inden-1-one, 3-hydroxy-2-(3-hydroxy-2-quinolinyl)-","3-hydroxy-2-(3-hydroxy-2-quinolyl)-1H-inden-1-one","17772-51-9",{"$error":"#N/A"},"OC1=Cc2ccccc2NC1=C1C(=O)c2ccccc2C1=O;OC1=Cc2ccccc2NC1=C3C(=O)c4ccccc4C3=O",false,"norman;cp_cat","ASUZCYNIEHEXSG-UHFFFAOYSA-N","InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-8,15H,9H2","O=C1Cc2ccccc2N=C1C1C(=O)c2c(C1=O)cccc2","ASUZCYNIEHEXSG-UHFFFAOYSA-N","InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-8,15H,9H2","O=C1Cc2ccccc2N=C1C1C(=O)c2c(C1=O)cccc2","C18H11N1O3",0,"289.073893222","290.081169674","312.063114302","307.10771878","288.06661677",348.087746138,1.477,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99581",{"$error":"#N/A"},"6-ethoxy-3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene",{"$error":"#N/A"},"66977-26-2",{"$error":"#N/A"},"CCOC1CC2CC1C3CC=CC23",false,"reach_annex_iii","ATTDNHNDBNMYBQ-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-2-13-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3","CCOC1CC2CC1C1C2C=CC1","ATTDNHNDBNMYBQ-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-2-13-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3","CCOC1CC2CC1C1C2C=CC1","C12H18O1",0,"178.135765196","179.143041648","201.124986276","196.169590754","177.128488744",237.149618112,2.892,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114842",{"$error":"#N/A"},"2-(1-(2-(Benzoyloxy)-3,5-dimethylphenyl)-2-isobutyl)-4,6-xylenol","2-[1-[2-(benzoyloxy)-3,5-dimethylphenyl]-2-isobutyl]-4,6-xylenol","74728-03-3",{"$error":"#N/A"},"CC1=CC(C)=C(OC(=O)C2=CC=CC=C2)C(CC(C)(C)C2=CC(C)=CC(C)=C2O)=C1",false,"kemimarket","AUDGCQQBJPBZHD-UHFFFAOYSA-N","InChI=1S/C27H30O3/c1-17-13-20(4)25(30-26(29)21-10-8-7-9-11-21)22(14-17)16-27(5,6)23-15-18(2)12-19(3)24(23)28/h7-15,28H,16H2,1-6H3","Cc1cc(CC(c2cc(C)cc(c2O)C)(C)C)c(c(c1)C)OC(=O)c1ccccc1","AUDGCQQBJPBZHD-UHFFFAOYSA-N","InChI=1S/C27H30O3/c1-17-13-20(4)25(30-26(29)21-10-8-7-9-11-21)22(14-17)16-27(5,6)23-15-18(2)12-19(3)24(23)28/h7-15,28H,16H2,1-6H3","Cc1cc(CC(c2cc(C)cc(c2O)C)(C)C)c(c(c1)C)OC(=O)c1ccccc1","C27H30O3",0,"402.21949482","403.226771272","425.2087159","420.253320378","401.212218368",461.233347736,7.284,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58622",{"$error":"#N/A"},"cis-5,6,7,8-Tetrahydronaphthalene-1,6,7-triol","cis-5,6,7,8-tetrahydronaphthalene-1,6,7-triol","35697-16-6",{"$error":"#N/A"},"OC1Cc2cccc(O)c2CC1O",false,"reach_annex_iii","AUKZSCHMOAPNEN-UHFFFAOYSA-N","InChI=1S/C10H12O3/c11-8-3-1-2-6-4-9(12)10(13)5-7(6)8/h1-3,9-13H,4-5H2","OC1Cc2c(CC1O)cccc2O","AUKZSCHMOAPNEN-UHFFFAOYSA-N","InChI=1S/C10H12O3/c11-8-3-1-2-6-4-9(12)10(13)5-7(6)8/h1-3,9-13H,4-5H2","OC1Cc2c(CC1O)cccc2O","C10H12O3",0,"180.078644244","181.085920696","203.067865324","198.112469802","179.071367792",239.09249716,0.603,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84641","84642;97125;119660","Ethacrynic acid","Etacrynic acid;Sodium ethacrynate;ethacrynic acid","58-54-8","6500-81-8;8-54-8","CCC(=C)C(=O)C1=CC=C(OCC(O)=O)C(Cl)=C1Cl;CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl;[Na+].CCC(=C)C(=O)c1ccc(OCC([O-])=O)c(Cl)c1Cl",false,"kemimarket;mzclouddb;tox21sl;reach_annex_iii;cp_cat;norman","AVOLMBLBETYQHX-UHFFFAOYSA-N","InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)","CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O","AVOLMBLBETYQHX-UHFFFAOYSA-N","InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)","CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O","C13H12Cl2O4",0,"302.011264284","303.018540736","325.000485364","320.045089842","301.003987832",361.0251172,3.337,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 14; dea_abuse_concern = 5; food = 2; discontinued = 1; diuretic = 1; drug_ACToRUseDB = 1; enzyme_inhibitor = 1","ACToR Assays and Lists = 14; Drugbank = 2; ACToR UseDB = 1"]
["11026","20181;104120","1-butyl 9-(sulphonatooxy)octadecanoate","Sodium 1-butyl 9-(sulphonatooxy)octadecanoate;Butyl 9(or 10)-(sulphooxy)octadecanoate;butyl 9(or 10)-(sulphooxy)octadecanoate","122-53-2","14350-75-5;68422-69-5","CCCCCCCCCC(CCCCCCCC(=O)OCCCC)O[S](O)(=O)=O;[Na+].CCCCCCCCCC(CCCCCCCC(=O)OCCCC)O[S]([O-])(=O)=O",false,"reach_annex_iii;cp_cat","AVTJBWDHTDGIIG-UHFFFAOYSA-N","InChI=1S/C22H44O6S/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2/h21H,3-20H2,1-2H3,(H,24,25,26)","CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)OCCCC","AVTJBWDHTDGIIG-UHFFFAOYSA-N","InChI=1S/C22H44O6S/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2/h21H,3-20H2,1-2H3,(H,24,25,26)","CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)OCCCC","C22H44O6S1",0,"436.285859858","437.29313631","459.275080938","454.319685416","435.278583406",495.299712774,6.997,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127757","127758","4-Chloro-2-(2,6-dichlorophenoxy)benzothiazole","4-chloro-2-(2,6-dichlorophenoxy)benzothiazole","85391-66-8",{"$error":"#N/A"},"ClC1=CC=CC2=C1N=C(OC1=C(Cl)C=CC=C1Cl)S2;Clc1cccc(Cl)c1Oc2sc3cccc(Cl)c3n2",false,"kemimarket;reach_annex_iii","AWYLGYOINMTQQQ-UHFFFAOYSA-N","InChI=1S/C13H6Cl3NOS/c14-7-3-2-6-10-11(7)17-13(19-10)18-12-8(15)4-1-5-9(12)16/h1-6H","Clc1cccc(c1Oc1sc2c(n1)c(Cl)ccc2)Cl","AWYLGYOINMTQQQ-UHFFFAOYSA-N","InChI=1S/C13H6Cl3NOS/c14-7-3-2-6-10-11(7)17-13(19-10)18-12-8(15)4-1-5-9(12)16/h1-6H","Clc1cccc(c1Oc1sc2c(n1)c(Cl)ccc2)Cl","C13H6Cl3N1O1S1",0,"328.923567682","329.930844134","351.912788762","346.95739324","327.91629123",387.937420598,5.278,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50477","50478;62487;62488","5-methyl-1H-imidazole-4-methanol","1H-Imidazole-4-methanol, 5-methyl-;4-methylimidazol-5-ylmethanolhydrochloride;4-Methylimidazol-5-ylmethanolhydrochloride","29636-87-1","38585-62-5","Cc1[nH]cnc1CO;CC1=C(CO)N=CN1;[H+].[Cl-].Cc1[nH]cnc1CO;Cl.CC1=C(CO)N=CN1",false,"norman;kemimarket;stoffident;reach_annex_iii","AXJZCJSXNZZMDU-UHFFFAOYSA-N","InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)","Cc1c(CO)nc[nH]1","AXJZCJSXNZZMDU-UHFFFAOYSA-N","InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)","Cc1c(CO)nc[nH]1","C5H8N2O1",0,"112.063662896","113.070939348","135.052883976","130.097488454","111.056386444",171.077515812,0.14,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97461",{"$error":"#N/A"},"Tributyltin sulfamate",{"$error":"#N/A"},"6517-25-5",{"$error":"#N/A"},"CCCC[Sn](|[O][S](N)(=O)=O)(CCCC)CCCC",false,"cp_cat","AYFVIIACGSIVPM-UHFFFAOYSA-M","InChI=1S/3C4H9.H3NO3S.Sn/c3*1-3-4-2;1-5(2,3)4;/h3*1,3-4H2,2H3;(H3,1,2,3,4);/q;;;;+1/p-1","CCCC[Sn](OS(=O)(=O)N)(CCCC)CCCC","AYFVIIACGSIVPM-UHFFFAOYSA-M","InChI=1S/3C4H9.H3NO3S.Sn/c3*1-3-4-2;1-5(2,3)4;/h3*1,3-4H2,2H3;(H3,1,2,3,4);/q;;;;+1/p-1","CCCC[Sn](OS(=O)(=O)N)(CCCC)CCCC","C12H29N1O3S1Sn1",0,"387.089009228","388.09628568","410.078230308","405.122834786","386.081732776",446.102862144,3.54," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36994",{"$error":"#N/A"},"2-(chloromethyl)-2,3-dihydro-1,4-benzodioxin",{"$error":"#N/A"},"2164-33-2",{"$error":"#N/A"},"ClCC1COc2ccccc2O1",false,"reach_annex_iii","AYPKYQSHFKQVDL-UHFFFAOYSA-N","InChI=1S/C9H9ClO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2","ClCC1COc2c(O1)cccc2","AYPKYQSHFKQVDL-UHFFFAOYSA-N","InChI=1S/C9H9ClO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2","ClCC1COc2c(O1)cccc2","C9H9Cl1O2",0,"184.029107238","185.03638369","207.018328318","202.062932796","183.021830786",243.042960154,2.176,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1855",{"$error":"#N/A"},"Pentanoic acid, 5,5'-dioxybis[5-oxo-",{"$error":"#N/A"},"10195-54-7",{"$error":"#N/A"},"OC(=O)CCCC(=O)OOC(=O)CCCC(O)=O",false,"kemimarket","AZCJWTGZSWIVHV-UHFFFAOYSA-N","InChI=1S/C10H14O8/c11-7(12)3-1-5-9(15)17-18-10(16)6-2-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)","O=C(OOC(=O)CCCC(=O)O)CCCC(=O)O","AZCJWTGZSWIVHV-UHFFFAOYSA-N","InChI=1S/C10H14O8/c11-7(12)3-1-5-9(15)17-18-10(16)6-2-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)","O=C(OOC(=O)CCCC(=O)O)CCCC(=O)O","C10H14O8",0,"262.068867408","263.07614386","285.058088488","280.102692966","261.061590956",321.082720324,-0.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["111613","111614","1-(Isopropylthio)-4-nitrobenzene","1-(isopropylthio)-4-nitrobenzene","7205-63-2",{"$error":"#N/A"},"CC(C)SC1=CC=C(C=C1)[N+]([O-])=O;CC(C)Sc1ccc(cc1)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","AZXGKMBWQRKTQP-UHFFFAOYSA-N","InChI=1S/C9H11NO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3","CC(Sc1ccc(cc1)[N+](=O)[O-])C","AZXGKMBWQRKTQP-UHFFFAOYSA-N","InChI=1S/C9H11NO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3","CC(Sc1ccc(cc1)[N+](=O)[O-])C","C9H11N1O2S1",0,"197.051049332","198.058325784","220.040270412","215.08487489","196.04377288",256.064902248,3.311,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["24354",{"$error":"#N/A"},"Pentadecane, 2-methyl- (8CI9CI)",{"$error":"#N/A"},"1560-93-6",{"$error":"#N/A"},"CCCCCCCCCCCCCC(C)C",false,"cp_cat","BANXPJUEBPWEOT-UHFFFAOYSA-N","InChI=1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3","CCCCCCCCCCCCCC(C)C","BANXPJUEBPWEOT-UHFFFAOYSA-N","InChI=1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3","CCCCCCCCCCCCCC(C)C","C16H34",0,"226.266051088","227.27332754","249.255272168","244.299876646","225.258774636",285.279904004,9.383,"FALSE","dove dry end serum (style+care) = 1; dove intensive beauty body butter = 1; dove lotion instant hydration = 1; dove men + care moisturiser  revitalise = 1; dove men + care moisturiser  sensitive = 1; dove rich nourishing beauty hand cream = 1; dove rich nourishing body moisturiser = 1; dove summer glow lotion normal to light = 1; dove supreme body silk beauty body cream = 1; simple facial cream regenerating age resisting day cream = 1; simple facial cream regenerating age resisting night cream = 1; simple facial cream repair antiwrinkle night cream = 1; simple facial cream repair day cream = 1; toniandguy cool defining cream = 1; toniandguy shine gloss serum (classic) = 1","ingredient list = 15","personal care: hand/body lotion; NOC = 8; personal care: face cream/moisturizer; NOC = 4; personal care: hair styling; NOC = 2; personal care: hair conditioner; NOC = 1","lotions and creams primarily for hands and body = 8; moisturizers, lotions, and creams for primarily treating the face (excluding eye-specific products) = 4; hair styling products for hold, shine, or texture = 2; rinse-out everyday hair conditioners (excluding combo shampoo/conditioner products) = 1","emollient = 3","skin conditioning agent = 10; solvent = 6; emollient = 1; skinconditioning = 1","personal_care = 11; cosmetics = 10; body = 2; detected = 2; hair = 2; lotion = 2; cream = 1; face = 1; hand = 1; personal_care_ACToRUseDB = 1; skin = 1; wash = 1","Retail Product Categories/Walmart = 7; ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["8459","8460","3,4-Dihydroxy-5-nitrobenzaldehyde","Benzaldehyde, 3,4-dihydroxy-5-nitro-;3,4-dihydroxy-5-nitrobenzaldehyde;3,4-Dihydroxy-5-benzaldehyde","116313-85-0",{"$error":"#N/A"},"OC1=CC(C=O)=CC(=C1O)[N+]([O-])=O;Oc1cc(C=O)cc(c1O)[N+]([O-])=O",false,"kemimarket;stoffident;norman;reach_annex_iii;cp_cat","BBFJODMCHICIAA-UHFFFAOYSA-N","InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H","O=Cc1cc(O)c(c(c1)[N+](=O)[O-])O","BBFJODMCHICIAA-UHFFFAOYSA-N","InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H","O=Cc1cc(O)c(c(c1)[N+](=O)[O-])O","C7H5N1O5",0,"183.01677227","184.024048722","206.00599335","201.050597828","182.009495818",242.030625186,1.817,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 3; chemical = 1; drug = 1; industrial_manufacturing_ACToRUseDB = 1; raw_material = 1","SPIN NACE = 2; ACToR UseDB = 1; SPIN UC62 = 1"]
["74480",{"$error":"#N/A"},"Ortho Brush Killer A",{"$error":"#N/A"},"51839-28-2",{"$error":"#N/A"},"CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl.CC(C)CCCCCOC(=O)COc2cc(Cl)c(Cl)cc2Cl",true,"cp_cat","BBPLSOGERZQYQC-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3","CC(CCCCCOC(=O)COc1ccc(cc1Cl)Cl)C","BBPLSOGERZQYQC-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3","CC(CCCCCOC(=O)COc1ccc(cc1Cl)Cl)C","C16H22Cl2O3",0,"332.094599984","333.101876436","355.083821064","350.128425542","331.087323532",391.1084529,6.449,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 4; food_additive = 2; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["105728",{"$error":"#N/A"},"N-glycyl-DL-serine",{"$error":"#N/A"},"687-38-7",{"$error":"#N/A"},"NCC(=O)NC(CO)C(O)=O",false,"reach_annex_iii","BCCRXDTUTZHDEU-UHFFFAOYSA-N","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)","OCC(C(=O)O)NC(=O)CN","BCCRXDTUTZHDEU-UHFFFAOYSA-N","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)","OCC(C(=O)O)NC(=O)CN","C5H10N2O4",0,"162.06405682","163.071333272","185.0532779","180.097882378","161.056780368",221.077909736,-4.784,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101948",{"$error":"#N/A"},"2-Naphthalenecarboxamide, 4-[[5-(aminocarbonyl)-2-methylphenyl]azo]-3-hydroxy-N-(2-methylphenyl)-","4-[[5-(aminocarbonyl)-2-methylphenyl]azo]-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide","68016-06-8",{"$error":"#N/A"},"CC1=C(NC(=O)C2=C(O)C(N=NC3=C(C)C=CC(=C3)C(N)=O)=C3C=CC=CC3=C2)C=CC=C1",false,"kemimarket","BDBJLAKMKQMELG-UHFFFAOYSA-N","InChI=1S/C26H22N4O3/c1-15-7-3-6-10-21(15)28-26(33)20-13-17-8-4-5-9-19(17)23(24(20)31)30-29-22-14-18(25(27)32)12-11-16(22)2/h3-14,31H,1-2H3,(H2,27,32)(H,28,33)","O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)C(=O)N)Nc1ccccc1C","BDBJLAKMKQMELG-UHFFFAOYSA-N","InChI=1S/C26H22N4O3/c1-15-7-3-6-10-21(15)28-26(33)20-13-17-8-4-5-9-19(17)23(24(20)31)30-29-22-14-18(25(27)32)12-11-16(22)2/h3-14,31H,1-2H3,(H2,27,32)(H,28,33)","O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)C(=O)N)Nc1ccccc1C","C26H22N4O3",0,"438.169190604","439.176467056","461.158411684","456.203016162","437.161914152",497.18304352,5.739,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99516",{"$error":"#N/A"},"Halobetasol propionate","Halobetasol Propionate","66852-54-8",{"$error":"#N/A"},"CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl",false,"oehha","BDSYKGHYMJNPAB-UHFFFAOYSA-N","InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3","CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)CCl","BDSYKGHYMJNPAB-LICBFIPMSA-N","InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1","CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)CCl","C25H31Cl1F2O5",0,"484.182808202","485.190084654","507.172029282","502.21663376","483.17553175",543.196661118,2.905,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 5; food = 2; antiinflammatory = 1; drug_ACToRUseDB = 1; vasoconstrictor = 1","ACToR Assays and Lists = 5; Drugbank = 2; ACToR UseDB = 1"]
["127889",{"$error":"#N/A"},"4-hydroxy-3-[[2-methyl-5-[(phenylamino)sulphonyl]phenyl]azo]naphthalene-2-sulphonic acid",{"$error":"#N/A"},"85409-50-3",{"$error":"#N/A"},"Cc1ccc(cc1N\\N=C\\2C(=O)c3ccccc3C=C2[S](O)(=O)=O)[S](=O)(=O)Nc4ccccc4",false,"reach_annex_iii","BDTCYFXSRLQPDH-UHFFFAOYSA-N","InChI=1S/C23H19N3O6S2/c1-15-11-12-18(33(28,29)26-17-8-3-2-4-9-17)14-20(15)24-25-22-21(34(30,31)32)13-16-7-5-6-10-19(16)23(22)27/h2-14,22,26H,1H3,(H,30,31,32)","Cc1ccc(cc1N=NC1C(=O)c2ccccc2C=C1S(=O)(=O)O)S(=O)(=O)Nc1ccccc1","BDTCYFXSRLQPDH-OCOZRVBESA-N","InChI=1S/C23H19N3O6S2/c1-15-11-12-18(33(28,29)26-17-8-3-2-4-9-17)14-20(15)24-25-22-21(34(30,31)32)13-16-7-5-6-10-19(16)23(22)27/h2-14,22,26H,1H3,(H,30,31,32)/b25-24+","Cc1ccc(cc1/N=N/C1C(=O)c2ccccc2C=C1S(=O)(=O)O)S(=O)(=O)Nc1ccccc1","C23H19N3O6S2",0,"497.071526818","498.07880327","520.060747898","515.105352376","496.064250366",556.085379734,3.228,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70728",{"$error":"#N/A"},"camphotamide",{"$error":"#N/A"},"4876-45-3",{"$error":"#N/A"},"CCN(CC)C(=O)c1ccc[n+](C)c1.CC2(C)C3CCC2(C)C(=O)C3[S]([O-])(=O)=O",true,"cp_cat","BEPUNMMUQLADTP-UHFFFAOYSA-N","InChI=1S/C11H17N2O/c1-4-13(5-2)11(14)10-7-6-8-12(3)9-10/h6-9H,4-5H2,1-3H3/q+1","CCN(C(=O)c1ccc[n+](c1)C)CC","BEPUNMMUQLADTP-UHFFFAOYSA-N","InChI=1S/C11H17N2O/c1-4-13(5-2)11(14)10-7-6-8-12(3)9-10/h6-9H,4-5H2,1-3H3/q+1","CCN(C(=O)c1ccc[n+](c1)C)CC","C11H17N2O1",1,"193.134088184","194.141364636","216.123309264","211.167913742","192.126811732",252.1479411,2.804,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53180","53181","Benzoic acid, 3,5-dibromo-2-hydroxy-","3,5-dibromosalicylic acid","3147-55-5",{"$error":"#N/A"},"OC(=O)C1=C(O)C(Br)=CC(Br)=C1;OC(=O)c1cc(Br)cc(Br)c1O",false,"kemimarket;reach_annex_iii","BFBZHSOXKROMBG-UHFFFAOYSA-N","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","Brc1cc(Br)c(c(c1)C(=O)O)O","BFBZHSOXKROMBG-UHFFFAOYSA-N","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","Brc1cc(Br)c(c(c1)C(=O)O)O","C7H4Br2O3",0,"293.852719788","294.85999624","316.841940868","311.886545346","292.845443336",352.866572704,3.256,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52580",{"$error":"#N/A"},"4H-3a,7-Methanoazulen-4-one, 1,2,3,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, (3R,3aR,7S,8aS)-","[3R-(3a,3aß,7ß,8aa)]-1,2,3,7,8,8a-hexahydro-3,6,8,8-tetramethyl-4H-3a,7-methanoazulen-4-one;CEDRENONE;(3R-(3a,3aß,7ß,8aa))-1,2,3,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-4H-3a,7-","30960-39-5",{"$error":"#N/A"},"C[C@@H]1CC[C@H]2C(C)(C)[C@H]3CC12C(=O)C=C3C",false,"norman;cosing;reach_annex_iii","BGDCOEHXBFJKSF-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-9-7-13(16)15-8-11(9)14(3,4)12(15)6-5-10(15)2/h7,10-12H,5-6,8H2,1-4H3","CC1=CC(=O)C23CC1C(C)(C)C2CCC3C","BGDCOEHXBFJKSF-ATUXAFSHSA-N","InChI=1S/C15H22O/c1-9-7-13(16)15-8-11(9)14(3,4)12(15)6-5-10(15)2/h7,10-12H,5-6,8H2,1-4H3/t10-,11+,12+,15?/m1/s1","CC1=CC(=O)C23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C","C15H22O1",0,"218.167065324","219.174341776","241.156286404","236.200890882","217.159788872",277.18091824,3.885,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40306","40307","Isopentyl p-tolyl ether",{"$error":"#N/A"},"23446-55-1",{"$error":"#N/A"},"CC(C)CCOC1=CC=C(C)C=C1;CC(C)CCOc1ccc(C)cc1",false,"kemimarket;reach_annex_iii","BGMZYLDJORRZMQ-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3","CC(CCOc1ccc(cc1)C)C","BGMZYLDJORRZMQ-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3","CC(CCOc1ccc(cc1)C)C","C12H18O1",0,"178.135765196","179.143041648","201.124986276","196.169590754","177.128488744",237.149618112,4.232,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["132599",{"$error":"#N/A"},"Allyl methyl tetrasulfide",{"$error":"#N/A"},"90195-83-8",{"$error":"#N/A"},"CSSSSCC=C",false,"efsa","BHIKXWJMZCALEK-UHFFFAOYSA-N","InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3","C=CCSSSSC","BHIKXWJMZCALEK-UHFFFAOYSA-N","InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3","C=CCSSSSC","C4H8S4",0,"183.950883176","184.958159628","206.940104256","201.984708734","182.943606724",242.964736092,2.426,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 2","flavorant = 2","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["111299","111300","Ethanone, 1-(4-methyl-2-pyrimidinyl)-","1-(4-methylpyrimidin-2-yl)ethan-1-one","71850-85-6",{"$error":"#N/A"},"CC(=O)C1=NC(C)=CC=N1;CC(=O)c1nccc(C)n1",false,"kemimarket;reach_annex_iii","BHRQWCUSOZOVOG-UHFFFAOYSA-N","InChI=1S/C7H8N2O/c1-5-3-4-8-7(9-5)6(2)10/h3-4H,1-2H3","Cc1ccnc(n1)C(=O)C","BHRQWCUSOZOVOG-UHFFFAOYSA-N","InChI=1S/C7H8N2O/c1-5-3-4-8-7(9-5)6(2)10/h3-4H,1-2H3","Cc1ccnc(n1)C(=O)C","C7H8N2O1",0,"136.063662896","137.070939348","159.052883976","154.097488454","135.056386444",195.077515812,0.01,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["234",{"$error":"#N/A"},"Phenol, 4-[[2,5-dimethoxy-4-(phenylazo)phenyl]azo]-","p-[[2,5-dimethoxy-4-(phenylazo)phenyl]azo]phenol","10000-42-7",{"$error":"#N/A"},"COc1cc(N=Nc2ccccc2)c(OC)cc1NN=C3C=CC(=O)C=C3",false,"reach_annex_iii","BIAAHVSRGPDVGM-UHFFFAOYSA-N","InChI=1S/C20H18N4O3/c1-26-19-13-18(24-22-15-8-10-16(25)11-9-15)20(27-2)12-17(19)23-21-14-6-4-3-5-7-14/h3-13,15H,1-2H3","COc1cc(N=Nc2ccccc2)c(cc1N=NC1C=CC(=O)C=C1)OC","BIAAHVSRGPDVGM-MYMSFJRLSA-N","InChI=1S/C20H18N4O3/c1-26-19-13-18(24-22-15-8-10-16(25)11-9-15)20(27-2)12-17(19)23-21-14-6-4-3-5-7-14/h3-13,15H,1-2H3/b23-21?,24-22+","COc1cc(N=Nc2ccccc2)c(cc1/N=N/C1C=CC(=O)C=C1)OC","C20H18N4O3",0,"362.137890476","363.145166928","385.127111556","380.171716034","361.130614024",421.151743392,4.663,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88058","88059","Lysergol","9,10-didehydro-6-methylergoline-8ß-methanol","602-85-7",{"$error":"#N/A"},"CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13;CN1CC(CO)C=C2C1Cc3c[nH]c4cccc2c34",false,"t3db;reach_annex_iii","BIXJFIJYBLJTMK-UHFFFAOYSA-N","InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3","OCC1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3","BIXJFIJYBLJTMK-UHFFFAOYSA-N","InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3","OCC1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3","C16H18N2O1",0,"254.141913216","255.149189668","277.131134296","272.175738774","253.134636764",313.155766132,1.64,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86510",{"$error":"#N/A"},"(Z)-2-methoxy-4-(prop-1-enyl)phenol",{"$error":"#N/A"},"5912-86-7",{"$error":"#N/A"},"COc1cc(\\C=C/C)ccc1O",false,"reach_annex_iii","BJIOGJUNALELMI-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3","CC=Cc1ccc(c(c1)OC)O","BJIOGJUNALELMI-ARJAWSKDSA-N","InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-","C/C=C\\c1ccc(c(c1)OC)O","C10H12O2",0,"164.083729624","165.091006076","187.072950704","182.117555182","163.076453172",223.09758254,2.724,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29770",{"$error":"#N/A"},"8-Bromooctanoic Acid",{"$error":"#N/A"},"17696-11-6",{"$error":"#N/A"},"[O-]C(=O)CCCCCCCBr",false,"reach_annex_iii","BKJFDZSBZWHRNH-UHFFFAOYSA-N","InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)","BrCCCCCCCC(=O)O","BKJFDZSBZWHRNH-UHFFFAOYSA-N","InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)","BrCCCCCCCC(=O)O","C8H15Br1O2",0,"222.02554262","223.032819072","245.0147637","240.059368178","221.018266168",281.039395536,3.065,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22432",{"$error":"#N/A"},"4-Methyl-3-heptanol","4-methylheptan-3-ol","14979-39-6",{"$error":"#N/A"},"CCCC(C)C(O)CC",false,"kemimarket;reach_annex_iii;cp_cat","BKQICAFAUMRYLZ-UHFFFAOYSA-N","InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3","CCCC(C(CC)O)C","BKQICAFAUMRYLZ-UHFFFAOYSA-N","InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3","CCCC(C(CC)O)C","C8H18O1",0,"130.135765196","131.143041648","153.124986276","148.169590754","129.128488744",189.149618112,2.535,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["20507","20508","2-Chloropyridin-4-amine","4-amino-2-chloropyridine;2-chloropyridin-4-amine","14432-12-3",{"$error":"#N/A"},"NC1=CC(Cl)=NC=C1;Nc1ccnc(Cl)c1",false,"kemimarket;norman;reach_annex_iii","BLBDTBCGPHPIJK-UHFFFAOYSA-N","InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)","Nc1ccnc(c1)Cl","BLBDTBCGPHPIJK-UHFFFAOYSA-N","InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)","Nc1ccnc(c1)Cl","C5H5Cl1N2",0,"128.01412589","129.021402342","151.00334697","146.047951448","127.006849438",187.027978806,0.664,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97840",{"$error":"#N/A"},"2-(3-ethoxybuten-1-yl)-1,3,3-trimethylcyclohexene",{"$error":"#N/A"},"65416-26-4",{"$error":"#N/A"},"CCOC(C)\\C=C\\C1=C(C)CCCC1(C)C",false,"reach_annex_iii","BLSRPKXPUSFJDP-UHFFFAOYSA-N","InChI=1S/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h9-10,13H,6-8,11H2,1-5H3","CCOC(C=CC1=C(C)CCCC1(C)C)C","BLSRPKXPUSFJDP-MDZDMXLPSA-N","InChI=1S/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h9-10,13H,6-8,11H2,1-5H3/b10-9+","CCOC(/C=C/C1=C(C)CCCC1(C)C)C","C15H26O1",0,"222.198365452","223.205641904","245.187586532","240.23219101","221.191089",281.212218368,4.76,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53428","53429","1-(1,3-Benzodioxol-5-yl)ethan-1-one","1-(1,3-benzodioxol-5-yl)ethan-1-one","3162-29-6",{"$error":"#N/A"},"CC(=O)C1=CC2=C(OCO2)C=C1;CC(=O)c1ccc2OCOc2c1",false,"kemimarket;reach_annex_iii","BMHMKWXYXFBWMI-UHFFFAOYSA-N","InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3","CC(=O)c1ccc2c(c1)OCO2","BMHMKWXYXFBWMI-UHFFFAOYSA-N","InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3","CC(=O)c1ccc2c(c1)OCO2","C9H8O3",0,"164.047344116","165.054620568","187.036565196","182.081169674","163.040067664",223.061197032,1.388,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139311",{"$error":"#N/A"},"6-[4-[[4-[(4-ethoxy-3-sulphophenyl)methylamino]phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]naphthalene-2-sulphonic acid",{"$error":"#N/A"},"94158-29-9",{"$error":"#N/A"},"CCOc1ccc(CNc2ccc(cc2)/C=C/3C(=NN(C3=O)c4ccc5cc(ccc5c4)[S](O)(=O)=O)C)cc1[S](O)(=O)=O",false,"reach_annex_iii","BNGYUMXRXTYVRF-UHFFFAOYSA-N","InChI=1S/C30H27N3O8S2/c1-3-41-28-13-6-21(15-29(28)43(38,39)40)18-31-24-9-4-20(5-10-24)14-27-19(2)32-33(30(27)34)25-11-7-23-17-26(42(35,36)37)12-8-22(23)16-25/h4-17,31H,3,18H2,1-2H3,(H,35,36,37)(H,38,39,40)","CCOc1ccc(cc1S(=O)(=O)O)CNc1ccc(cc1)C=C1C(=NN(C1=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O)C","BNGYUMXRXTYVRF-MZJWZYIUSA-N","InChI=1S/C30H27N3O8S2/c1-3-41-28-13-6-21(15-29(28)43(38,39)40)18-31-24-9-4-20(5-10-24)14-27-19(2)32-33(30(27)34)25-11-7-23-17-26(42(35,36)37)12-8-22(23)16-25/h4-17,31H,3,18H2,1-2H3,(H,35,36,37)(H,38,39,40)/b27-14+","CCOc1ccc(cc1S(=O)(=O)O)CNc1ccc(cc1)/C=C/1\\C(=NN(C1=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O)C","C30H27N3O8S2",0,"621.123956314","622.131232766","644.113177394","639.157781872","620.116679862",680.13780923,3.951,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30154",{"$error":"#N/A"},"N-{[Dimethoxy(methyl)silyl]methyl}aniline","N-{[Dimethoxy(methyl)silyl]methyl}-N-phenylamine","17890-10-7",{"$error":"#N/A"},"CO[Si](C)(CNC1=CC=CC=C1)OC",false,"kemimarket","BNQFLOSSLHYGLQ-UHFFFAOYSA-N","InChI=1S/C10H17NO2Si/c1-12-14(3,13-2)9-11-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3","CO[Si](CNc1ccccc1)(OC)C","BNQFLOSSLHYGLQ-UHFFFAOYSA-N","InChI=1S/C10H17NO2Si/c1-12-14(3,13-2)9-11-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3","CO[Si](CNc1ccccc1)(OC)C","C10H17N1O2Si1",0,"211.102855284","212.110131736","234.092076364","229.136680842","210.095578832",270.1167082,2.195,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"adhesion promoter = 1","adhesion promoter = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["139321",{"$error":"#N/A"},"2-ethylhexyl 2-hydroxyethyl 2-butenedioate",{"$error":"#N/A"},"94158-40-4",{"$error":"#N/A"},"CCCCC(CC)COC(=O)\\C=C\\C(=O)OCCO",false,"reach_annex_iii","BORBMWSINGMSEQ-UHFFFAOYSA-N","InChI=1S/C14H24O5/c1-3-5-6-12(4-2)11-19-14(17)8-7-13(16)18-10-9-15/h7-8,12,15H,3-6,9-11H2,1-2H3","CCCCC(COC(=O)C=CC(=O)OCCO)CC","BORBMWSINGMSEQ-BQYQJAHWSA-N","InChI=1S/C14H24O5/c1-3-5-6-12(4-2)11-19-14(17)8-7-13(16)18-10-9-15/h7-8,12,15H,3-6,9-11H2,1-2H3/b8-7+","CCCCC(COC(=O)/C=C/C(=O)OCCO)CC","C14H24O5",0,"272.162373868","273.16965032","295.151594948","290.196199426","271.155097416",331.176226784,2.871,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119568",{"$error":"#N/A"},"4-hydroxy-N-(3-methoxypropyl)-3-nitrobenzenesulphonamide",{"$error":"#N/A"},"79817-62-2",{"$error":"#N/A"},"COCCCN[S](=O)(=O)c1ccc(O)c(c1)[N+]([O-])=O",false,"reach_annex_iii","BPBAFZGGKPLCHG-UHFFFAOYSA-N","InChI=1S/C10H14N2O6S/c1-18-6-2-5-11-19(16,17)8-3-4-10(13)9(7-8)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3","COCCCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])O","BPBAFZGGKPLCHG-UHFFFAOYSA-N","InChI=1S/C10H14N2O6S/c1-18-6-2-5-11-19(16,17)8-3-4-10(13)9(7-8)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3","COCCCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])O","C10H14N2O6S1",0,"290.057256918","291.06453337","313.046477998","308.091082476","289.049980466",349.071109834,1.383,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60008",{"$error":"#N/A"},"12-hydroxyoctadecyl docosanoate",{"$error":"#N/A"},"36781-83-6",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(O)CCCCCC",false,"reach_annex_iii","BPIZTXQQUVZKFT-UHFFFAOYSA-N","InChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3","CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(CCCCCC)O","BPIZTXQQUVZKFT-UHFFFAOYSA-N","InChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3","CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(CCCCCC)O","C40H80O3",0,"608.61074642","609.618022872","631.5999675","626.644571978","607.603469968",667.624599336,18.536,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40611",{"$error":"#N/A"},"6a,9-difluoro-11ß,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate",{"$error":"#N/A"},"23640-96-2",{"$error":"#N/A"},"CCCC(=O)OC1(CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)CO",false,"reach_annex_iii","BQEJAAIPKDQEPV-UHFFFAOYSA-N","InChI=1S/C25H32F2O6/c1-4-5-21(32)33-24(20(31)13-28)9-7-15-16-11-18(26)17-10-14(29)6-8-22(17,2)25(16,27)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,28,30H,4-5,7,9,11-13H2,1-3H3","CCCC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)CO","BQEJAAIPKDQEPV-UHFFFAOYSA-N","InChI=1S/C25H32F2O6/c1-4-5-21(32)33-24(20(31)13-28)9-7-15-16-11-18(26)17-10-14(29)6-8-22(17,2)25(16,27)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,28,30H,4-5,7,9,11-13H2,1-3H3","CCCC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)CO","C25H32F2O6",0,"466.216695144","467.223971596","489.205916224","484.250520702","465.209418692",525.23054806,1.903,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58118",{"$error":"#N/A"},"1,2-Dichloro-1,2,2-trifluoroethane",{"$error":"#N/A"},"354-15-4",{"$error":"#N/A"},"FC(Cl)C(F)(Cl)Cl",false,"cp_cat","BQNSLJQRJAJITR-UHFFFAOYSA-N","InChI=1S/C2HCl3F2/c3-1(6)2(4,5)7/h1H","FC(C(Cl)(Cl)F)Cl","BQNSLJQRJAJITR-UHFFFAOYSA-N","InChI=1S/C2HCl3F2/c3-1(6)2(4,5)7/h1H","FC(C(Cl)(Cl)F)Cl","C2H1Cl3F2",0,"167.911189562","168.918466014","190.900410642","185.94501512","166.90391311",226.925042478,2.955,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66758",{"$error":"#N/A"},"tandamine",{"$error":"#N/A"},"42408-80-0",{"$error":"#N/A"},"[H+].[Cl-].CCn1c2ccccc2c3CCSC(C)(CCN(C)C)c13",false,"cp_cat","BRPOADLGOFPKKJ-UHFFFAOYSA-N","InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3","CCn1c2ccccc2c2c1C(C)(SCC2)CCN(C)C","BRPOADLGOFPKKJ-UHFFFAOYSA-N","InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3","CCn1c2ccccc2c2c1C(C)(SCC2)CCN(C)C","C18H26N2S1",0,"302.181669582","303.188946034","325.170890662","320.21549514","301.17439313",361.195522498,3.94,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144019","145058","N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide","NPE_241.1335_10.8|N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide","NOCAS_891599",{"$error":"#N/A"},"O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1",false,"massbankeusp;norman","BRZLPCQEKPAETF-UHFFFAOYSA-N","InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)","O=CNCCC(c1ccccn1)c1ccccc1","BRZLPCQEKPAETF-UHFFFAOYSA-N","InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)","O=CNCCC(c1ccccn1)c1ccccc1","C15H16N2O1",0,"240.126263152","241.133539604","263.115484232","258.16008871","239.1189867",299.140116068,2.027,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66888",{"$error":"#N/A"},"(E)-tetradec-12-en-9-ynol",{"$error":"#N/A"},"42521-44-8",{"$error":"#N/A"},"C/C=C/CC#CCCCCCCCCO",false,"reach_annex_iii","BSIFYCYOKFFUMK-UHFFFAOYSA-N","InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,15H,4,7-14H2,1H3","OCCCCCCCCC#CCC=CC","BSIFYCYOKFFUMK-NSCUHMNNSA-N","InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,15H,4,7-14H2,1H3/b3-2+","OCCCCCCCCC#CC/C=C/C","C14H24O1",0,"208.182715388","209.18999184","231.171936468","226.216540946","207.175438936",267.196568304,5.109,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115385",{"$error":"#N/A"},"[2-[4-(dimethylamino)benzylidene]benzo[b]thien-3(2H)-ylidene]malononitrile S,S-dioxide",{"$error":"#N/A"},"75214-61-8",{"$error":"#N/A"},"CN(C)c1ccc(cc1)\\C=C/2C(c3ccccc3[S]2([O-])[O-])=C(C#N)C#N",false,"reach_annex_iii","BTGAHPUNNUXDLW-UHFFFAOYSA-M","InChI=1S/C20H17N3O2S/c1-23(2)16-9-7-14(8-10-16)11-19-20(15(12-21)13-22)17-5-3-4-6-18(17)26(19,24)25/h3-11,24-25H,1-2H3/p-1","N#CC(=C1c2ccccc2S(C1=Cc1ccc(cc1)N(C)C)([O-])O)C#N","BTGAHPUNNUXDLW-ODLFYWEKSA-M","InChI=1S/C20H17N3O2S/c1-23(2)16-9-7-14(8-10-16)11-19-20(15(12-21)13-22)17-5-3-4-6-18(17)26(19,24)25/h3-11,24-25H,1-2H3/p-1/b19-11-","N#CC(=C1c2ccccc2S(/C/1=C\\c1ccc(cc1)N(C)C)([O-])O)C#N","C20H16N3O2S1",-1,"362.096322512","363.103598964","385.085543592","380.13014807","361.08904606",421.110175428,3.072,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144521",{"$error":"#N/A"},"Degradation-Product",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CC1C(C)(C)c2cc(C(C)=O)c(cc2C1(C)C)C(O)=O",false,"norman","BTPIGYHXNMNBSG-UHFFFAOYSA-N","InChI=1S/C17H22O3/c1-9(18)11-7-13-14(8-12(11)15(19)20)17(5,6)10(2)16(13,3)4/h7-8,10H,1-6H3,(H,19,20)","OC(=O)c1cc2c(cc1C(=O)C)C(C(C2(C)C)C)(C)C","BTPIGYHXNMNBSG-UHFFFAOYSA-N","InChI=1S/C17H22O3/c1-9(18)11-7-13-14(8-12(11)15(19)20)17(5,6)10(2)16(13,3)4/h7-8,10H,1-6H3,(H,19,20)","OC(=O)c1cc2c(cc1C(=O)C)C(C(C2(C)C)C)(C)C","C17H22O3",0,"274.156894564","275.164171016","297.146115644","292.190720122","273.149618112",333.17074748,4.747,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82580",{"$error":"#N/A"},"1-[4-(5-oxo-1-phenyl-2-thioxoimidazolidin-4-yl)butyl]-3-phenylthiourea",{"$error":"#N/A"},"5657-26-1",{"$error":"#N/A"},"O=C1C(CCCCNC(=S)Nc2ccccc2)NC(=S)N1c3ccccc3",false,"reach_annex_iii","BUPYRERCBPFRFM-UHFFFAOYSA-N","InChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)","S=C(Nc1ccccc1)NCCCCC1NC(=S)N(C1=O)c1ccccc1","BUPYRERCBPFRFM-UHFFFAOYSA-N","InChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)","S=C(Nc1ccccc1)NCCCCC1NC(=S)N(C1=O)c1ccccc1","C20H22N4O1S2",0,"398.123502824","399.130779276","421.112723904","416.157328382","397.116226372",457.13735574,3.99,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64506","64507","Acetamide, N-(2-chloro-5-nitrophenyl)-","[Name confidential or not available]","4031-81-6",{"$error":"#N/A"},"CC(=O)NC1=C(Cl)C=CC(=C1)[N+]([O-])=O;CC(=O)Nc1cc(ccc1Cl)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","BUZMXMGVGWIAJH-UHFFFAOYSA-N","InChI=1S/C8H7ClN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)","CC(=O)Nc1cc(ccc1Cl)[N+](=O)[O-]","BUZMXMGVGWIAJH-UHFFFAOYSA-N","InChI=1S/C8H7ClN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)","CC(=O)Nc1cc(ccc1Cl)[N+](=O)[O-]","C8H7Cl1N2O3",0,"214.014519814","215.021796266","237.003740894","232.048345372","213.007243362",273.02837273,1.79,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8243","8244","Benzene, 1,1'-sulfonylbis(4-nitro- (9CI)","Bis(4-nitrophenyl) sulphone","1156-50-9",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O;[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","BVHNGWRPAFKGFP-UHFFFAOYSA-N","InChI=1S/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H","O=S(=O)(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]","BVHNGWRPAFKGFP-UHFFFAOYSA-N","InChI=1S/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H","O=S(=O)(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]","C12H8N2O6S1",0,"308.010306726","309.017583178","330.999527806","326.044132284","307.003030274",367.024159642,2.279,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["17542",{"$error":"#N/A"},"Tris(1,1-dimethylethyl)phosphine",{"$error":"#N/A"},"13716-12-6",{"$error":"#N/A"},"CC(C)(C)P(C(C)(C)C)C(C)(C)C",false,"kemimarket","BWHDROKFUHTORW-UHFFFAOYSA-N","InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3","CC(P(C(C)(C)C)C(C)(C)C)(C)C","BWHDROKFUHTORW-UHFFFAOYSA-N","InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3","CC(P(C(C)(C)C)C(C)(C)C)(C)C","C12H27P1",0,"202.185037354","203.192313806","225.174258434","220.218862912","201.177760902",261.19889027,4.734,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["125319",{"$error":"#N/A"},"3-pentylcyclopentyl propionate",{"$error":"#N/A"},"84604-50-2",{"$error":"#N/A"},"CCCCCC1CCC(C1)OC(=O)CC",false,"reach_annex_iii","BWSWHVCPJCKMRH-UHFFFAOYSA-N","InChI=1S/C13H24O2/c1-3-5-6-7-11-8-9-12(10-11)15-13(14)4-2/h11-12H,3-10H2,1-2H3","CCCCCC1CCC(C1)OC(=O)CC","BWSWHVCPJCKMRH-UHFFFAOYSA-N","InChI=1S/C13H24O2/c1-3-5-6-7-11-8-9-12(10-11)15-13(14)4-2/h11-12H,3-10H2,1-2H3","CCCCCC1CCC(C1)OC(=O)CC","C13H24O2",0,"212.177630008","213.18490646","235.166851088","230.211455566","211.170353556",271.191482924,4.537,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16814",{"$error":"#N/A"},"Oleyl methacrylate",{"$error":"#N/A"},"13533-08-9",{"$error":"#N/A"},"CCCCCCCC\\C=C/CCCCCCCCOC(=O)C(C)=C",false,"reach_annex_iii","BXOBFMUWVVHLFK-UHFFFAOYSA-N","InChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h11-12H,2,4-10,13-20H2,1,3H3","CCCCCCCCC=CCCCCCCCCOC(=O)C(=C)C","BXOBFMUWVVHLFK-QXMHVHEDSA-N","InChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h11-12H,2,4-10,13-20H2,1,3H3/b12-11-","CCCCCCCC/C=C\\CCCCCCCCOC(=O)C(=C)C","C22H40O2",0,"336.30283052","337.310106972","359.2920516","354.336656078","335.295554068",395.316683436,9.514,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40638",{"$error":"#N/A"},"5'-O-[bis(4-methoxyphenyl)benzyl]-2'-deoxyuridine",{"$error":"#N/A"},"23669-79-6",{"$error":"#N/A"},"COc1ccc(cc1)C(OC[C@H]2O[C@H](C[C@@H]2O)N3C=CC(=O)NC3=O)(c4ccccc4)c5ccc(OC)cc5",false,"reach_annex_iii","BYGKUWPLEGHFKX-UHFFFAOYSA-N","InChI=1S/C30H30N2O7/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(33)18-28(39-26)32-17-16-27(34)31-29(32)35/h3-17,25-26,28,33H,18-19H2,1-2H3,(H,31,34,35)","COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1O)n1ccc(=O)[nH]c1=O","BYGKUWPLEGHFKX-ZRRKCSAHSA-N","InChI=1S/C30H30N2O7/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(33)18-28(39-26)32-17-16-27(34)31-29(32)35/h3-17,25-26,28,33H,18-19H2,1-2H3,(H,31,34,35)/t25-,26+,28+/m0/s1","COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O","C30H30N2O7",0,"530.20530132","531.212577772","553.1945224","548.239126878","529.198024868",589.219154236,4.352,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122542",{"$error":"#N/A"},"Lithium sodium 6-amino-5-[[4-[[3-chloro-1-oxo-3-(phenylsulphonyl)propyl]amino]-2-sulphonatophenyl]azo]-4-hydroxynaphthalene-2-sulphonate",{"$error":"#N/A"},"83006-76-2",{"$error":"#N/A"},"[Li+].[Na+].[O-][S](=O)(=O)C1=CC(=O)C2=C(NNc3ccc(NC(=O)CC(Cl)[S](=O)(=O)c4ccccc4)cc3[S]([O-])(=O)=O)C(=N)C=CC2=C1",false,"reach_annex_iii","BYKYTTQQJGNBGF-UHFFFAOYSA-N","InChI=1S/C25H21ClN4O10S3/c26-22(41(33,34)16-4-2-1-3-5-16)13-23(32)28-15-7-9-19(21(11-15)43(38,39)40)29-30-25-18(27)8-6-14-10-17(42(35,36)37)12-20(31)24(14)25/h1-12,22,24,27,29H,13H2,(H,28,32)(H,35,36,37)(H,38,39,40)","O=C(CC(S(=O)(=O)c1ccccc1)Cl)Nc1ccc(c(c1)S(=O)(=O)O)NN=C1C(=N)C=CC2=CC(=CC(=O)C12)S(=O)(=O)O","BYKYTTQQJGNBGF-AJQYWGLYSA-N","InChI=1S/C25H21ClN4O10S3/c26-22(41(33,34)16-4-2-1-3-5-16)13-23(32)28-15-7-9-19(21(11-15)43(38,39)40)29-30-25-18(27)8-6-14-10-17(42(35,36)37)12-20(31)24(14)25/h1-12,22,24,27,29H,13H2,(H,28,32)(H,35,36,37)(H,38,39,40)/b27-18?,30-25-","O=C(CC(S(=O)(=O)c1ccccc1)Cl)Nc1ccc(c(c1)S(=O)(=O)O)N/N=C\\1/C(=N)C=CC2=CC(=CC(=O)C12)S(=O)(=O)O","C25H21Cl1N4O10S3",0,"668.010832812","669.018109264","691.000053892","686.04465837","667.00355636",727.024685728,1.239,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84068",{"$error":"#N/A"},"4-[2-[5-[4-(diethylamino)phenyl]-4,5-dihydro-1-phenyl-1H-pyrazol-3-yl]vinyl]-N,N-diethylaniline",{"$error":"#N/A"},"57609-72-0",{"$error":"#N/A"},"CCN(CC)c1ccc(\\C=C/C2=NN(C(C2)c3ccc(cc3)N(CC)CC)c4ccccc4)cc1",false,"reach_annex_iii","BZKRKPGZABEOSM-UHFFFAOYSA-N","InChI=1S/C31H38N4/c1-5-33(6-2)28-20-15-25(16-21-28)14-19-27-24-31(35(32-27)30-12-10-9-11-13-30)26-17-22-29(23-18-26)34(7-3)8-4/h9-23,31H,5-8,24H2,1-4H3","CCN(c1ccc(cc1)C=CC1=NN(C(C1)c1ccc(cc1)N(CC)CC)c1ccccc1)CC","BZKRKPGZABEOSM-RGEXLXHISA-N","InChI=1S/C31H38N4/c1-5-33(6-2)28-20-15-25(16-21-28)14-19-27-24-31(35(32-27)30-12-10-9-11-13-30)26-17-22-29(23-18-26)34(7-3)8-4/h9-23,31H,5-8,24H2,1-4H3/b19-14-","CCN(c1ccc(cc1)/C=C\\C1=NN(C(C1)c1ccc(cc1)N(CC)CC)c1ccccc1)CC","C31H38N4",0,"466.309647256","467.316923708","489.298868336","484.343472814","465.302370804",525.323500172,7.971,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99951",{"$error":"#N/A"},"2-[[4-[(2,3-dimethoxypropyl)ethylamino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium chloride",{"$error":"#N/A"},"67326-79-8",{"$error":"#N/A"},"[Cl-].CCN(CC(COC)OC)c1ccc(cc1)N=Nc2sc3cc(OC)ccc3[n+]2C",false,"reach_annex_iii","BZXAGUCSWZRSAU-UHFFFAOYSA-N","InChI=1S/C22H29N4O3S/c1-6-26(14-19(29-5)15-27-3)17-9-7-16(8-10-17)23-24-22-25(2)20-12-11-18(28-4)13-21(20)30-22/h7-13,19H,6,14-15H2,1-5H3/q+1","COCC(CN(c1ccc(cc1)N=Nc1sc2c([n+]1C)ccc(c2)OC)CC)OC","BZXAGUCSWZRSAU-UHFFFAOYSA-N","InChI=1S/C22H29N4O3S/c1-6-26(14-19(29-5)15-27-3)17-9-7-16(8-10-17)23-24-22-25(2)20-12-11-18(28-4)13-21(20)30-22/h7-13,19H,6,14-15H2,1-5H3/q+1","COCC(CN(c1ccc(cc1)N=Nc1sc2c([n+]1C)ccc(c2)OC)CC)OC","C22H29N4O3S1",1,"429.196036558","430.20331301","452.185257638","447.229862116","428.188760106",488.209889474,5.38,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66507",{"$error":"#N/A"},"3-Methyl-2,4-hexanedione",{"$error":"#N/A"},"4220-52-4",{"$error":"#N/A"},"CCC(=O)C(C)C(C)=O",false,"cp_cat","CAVUEALRYKNYRW-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h5H,4H2,1-3H3","CCC(=O)C(C(=O)C)C","CAVUEALRYKNYRW-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h5H,4H2,1-3H3","CCC(=O)C(C(=O)C)C","C7H12O2",0,"128.083729624","129.091006076","151.072950704","146.117555182","127.076453172",187.09758254,0.698,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"disinfectant_byproduct = 1; drinking_water_contaminant = 1","ACToR Assays and Lists = 2"]
["57837",{"$error":"#N/A"},"Ethyl 4,4-difluoro-3-oxobutyrate","Ethyl 4,4-difluoroacetoacetate","352-24-9",{"$error":"#N/A"},"CCOC(=O)CC(=O)C(F)F",false,"kemimarket;reach_annex_iii","CBDPWKVOPADMJC-UHFFFAOYSA-N","InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3","CCOC(=O)CC(=O)C(F)F","CBDPWKVOPADMJC-UHFFFAOYSA-N","InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3","CCOC(=O)CC(=O)C(F)F","C6H8F2O3",0,"166.044150516","167.051426968","189.033371596","184.077976074","165.036874064",225.058003432,1.087,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51454",{"$error":"#N/A"},"SODIUM THIOMALATE",{"$error":"#N/A"},"30245-51-3",{"$error":"#N/A"},"[Na+].[O-]C(=O)CCC(=O)OS",false,"cp_cat","CBNSMJUDRBZOMW-UHFFFAOYSA-N","InChI=1S/C4H6O4S/c5-3(6)1-2-4(7)8-9/h9H,1-2H2,(H,5,6)","OC(=O)CCC(=O)OS","CBNSMJUDRBZOMW-UHFFFAOYSA-N","InChI=1S/C4H6O4S/c5-3(6)1-2-4(7)8-9/h9H,1-2H2,(H,5,6)","OC(=O)CCC(=O)OS","C4H6O4S1",0,"149.998679402","151.005955854","172.987900482","168.03250496","148.99140295",209.012532318,0.0619999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80898","80899","Neburon","neburon","555-37-3",{"$error":"#N/A"},"CCCCN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1;CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",false,"kemimarket;mzclouddb;nemilist;stoffident;norman;reach_annex_iii;cp_cat","CCGPUGMWYLICGL-UHFFFAOYSA-N","InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)","CCCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C","CCGPUGMWYLICGL-UHFFFAOYSA-N","InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)","CCCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C","C12H16Cl2N2O1",0,"274.063968572","275.071245024","297.053189652","292.09779413","273.05669212",333.077821488,3.652,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 33; detected = 11; drinking_water_contaminant = 11; food_residue = 8; ground_water_contaminant = 6; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 41; ACToR UseDB = 1"]
["117312","117313","p-Chlorophenyl dichlorophosphate","p-chlorophenyl dichlorophosphate","772-79-2",{"$error":"#N/A"},"ClC1=CC=C(OP(Cl)(Cl)=O)C=C1;Clc1ccc(O[P](Cl)(Cl)=O)cc1",false,"kemimarket;reach_annex_iii","CCZMQYGSXWZFKI-UHFFFAOYSA-N","InChI=1S/C6H4Cl3O2P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H","Clc1ccc(cc1)OP(=O)(Cl)Cl","CCZMQYGSXWZFKI-UHFFFAOYSA-N","InChI=1S/C6H4Cl3O2P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H","Clc1ccc(cc1)OP(=O)(Cl)Cl","C6H4Cl3O2P1",0,"243.901448988","244.90872544","266.890670068","261.935274546","242.894172536",302.915301904,2.906,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137284","137285","Diethyl 2-(3-amino-1-cyclohexyl-1-hydroxypropyl)nonanedioate","Diethyl 2-(3-amino-1-cyclohexyl-1-hydroxypropyl)nonanedioate hydrochloride","93942-58-6","93942-59-7","CCOC(=O)CCCCCCC(C(=O)OCC)C(O)(CCN)C1CCCCC1;[H+].[Cl-].CCOC(=O)CCCCCCC(C(=O)OCC)C(O)(CCN)C1CCCCC1",false,"reach_annex_iii","CDYSXCIYAMJFMJ-UHFFFAOYSA-N","InChI=1S/C22H41NO5/c1-3-27-20(24)15-11-6-5-10-14-19(21(25)28-4-2)22(26,16-17-23)18-12-8-7-9-13-18/h18-19,26H,3-17,23H2,1-2H3","CCOC(=O)C(C(C1CCCCC1)(CCN)O)CCCCCCC(=O)OCC","CDYSXCIYAMJFMJ-UHFFFAOYSA-N","InChI=1S/C22H41NO5/c1-3-27-20(24)15-11-6-5-10-14-19(21(25)28-4-2)22(26,16-17-23)18-12-8-7-9-13-18/h18-19,26H,3-17,23H2,1-2H3","CCOC(=O)C(C(C1CCCCC1)(CCN)O)CCCCCCC(=O)OCC","C22H41N1O5",0,"399.298473422","400.305749874","422.287694502","417.33229898","398.29119697",458.312326338,4.42,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["23315",{"$error":"#N/A"},"2,3,4-trimethoxybenzaldehyde oxime",{"$error":"#N/A"},"15258-55-6",{"$error":"#N/A"},"COc1ccc(/C=N/O)c(OC)c1OC",false,"reach_annex_iii","CEJWBVQJDZQEDN-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-13-8-5-4-7(6-11-12)9(14-2)10(8)15-3/h4-5H,6H2,1-3H3","O=NCc1ccc(c(c1OC)OC)OC","CEJWBVQJDZQEDN-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-13-8-5-4-7(6-11-12)9(14-2)10(8)15-3/h4-5H,6H2,1-3H3","O=NCc1ccc(c(c1OC)OC)OC","C10H13N1O4",0,"211.084457906","212.091734358","234.073678986","229.118283464","210.077181454",270.098310822,0.671,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79085",{"$error":"#N/A"},"2-Heptanol","heptan-2-ol;2-HEPTANOL","543-49-7",{"$error":"#N/A"},"CCCCCC(C)O",false,"eucosmetics;kemimarket;nioshicsc;stoffident;norman;cosing;cp_cat","CETWDUZRCINIHU-UHFFFAOYSA-N","InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3","CCCCCC(O)C","CETWDUZRCINIHU-UHFFFAOYSA-N","InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3","CCCCCC(O)C","C7H16O1",0,"116.120115132","117.127391584","139.109336212","134.15394069","115.11283868",175.133968048,2.449,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 7","flavorant = 5; fragrance = 1; perfuming = 1","food_additive = 3; flavor = 2; consumer_use = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["140619",{"$error":"#N/A"},"N-(2-hydroxy-1,1-dimethylethyl)-2-isobutyl-3-methylvaleramide",{"$error":"#N/A"},"94333-41-2",{"$error":"#N/A"},"CCC(C)C(CC(C)C)C(=O)NC(C)(C)CO",false,"reach_annex_iii","CFTZGPRXGIWVIV-UHFFFAOYSA-N","InChI=1S/C14H29NO2/c1-7-11(4)12(8-10(2)3)13(17)15-14(5,6)9-16/h10-12,16H,7-9H2,1-6H3,(H,15,17)","CCC(C(C(=O)NC(CO)(C)C)CC(C)C)C","CFTZGPRXGIWVIV-UHFFFAOYSA-N","InChI=1S/C14H29NO2/c1-7-11(4)12(8-10(2)3)13(17)15-14(5,6)9-16/h10-12,16H,7-9H2,1-6H3,(H,15,17)","CCC(C(C(=O)NC(CO)(C)C)CC(C)C)C","C14H29N1O2",0,"243.219829178","244.22710563","266.209050258","261.253654736","242.212552726",302.233682094,3.716,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107600",{"$error":"#N/A"},"Hex-1-yne",{"$error":"#N/A"},"693-02-7",{"$error":"#N/A"},"CCCCC#C",false,"reach_annex_iii","CGHIBGNXEGJPQZ-UHFFFAOYSA-N","InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3","CCCCC#C","CGHIBGNXEGJPQZ-UHFFFAOYSA-N","InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3","CCCCC#C","C6H10",0,"82.07825032","83.085526772","105.0674714","100.112075878","81.070973868",141.092103236,2.619,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71993",{"$error":"#N/A"},"Cycloheptanone",{"$error":"#N/A"},"502-42-1",{"$error":"#N/A"},"O=C1CCCCCC1",false,"kemimarket;reach_annex_iii","CGZZMOTZOONQIA-UHFFFAOYSA-N","InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2","O=C1CCCCCC1","CGZZMOTZOONQIA-UHFFFAOYSA-N","InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2","O=C1CCCCCC1","C7H12O1",0,"112.088815004","113.096091456","135.078036084","130.122640562","111.081538552",171.10266792,1.489,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63889",{"$error":"#N/A"},"nylestriol",{"$error":"#N/A"},"39791-20-3",{"$error":"#N/A"},"C[C@]12CC[C@H]3[C@@H](CCc4cc(OC5CCCC5)ccc34)[C@@H]1C[C@@H](O)[C@@]2(O)C#C",false,"cp_cat","CHZJRGNDJLJLAW-UHFFFAOYSA-N","InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3","C#CC1(O)C(O)CC2C1(C)CCC1C2CCc2c1ccc(c2)OC1CCCC1","CHZJRGNDJLJLAW-RIQJQHKOSA-N","InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1","C#C[C@]1(O)[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC1CCCC1","C25H32O3",0,"380.235144884","381.242421336","403.224365964","398.268970442","379.227868432",439.2489978,5.232,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4397",{"$error":"#N/A"},"1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]-","N,N-bis(1,3-dimethylbutylidene)-2,2-iminobis(ethylamine);1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[","10595-60-5",{"$error":"#N/A"},"CC(C)C\\C(C)=N\\CCNCC\\N=C(/C)CC(C)C",false,"kemimarket","CJAGRJAFLCPABV-UHFFFAOYSA-N","InChI=1S/C16H33N3/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4/h13-14,17H,7-12H2,1-6H3","CC(CC(=NCCNCCN=C(CC(C)C)C)C)C","CJAGRJAFLCPABV-GTLAIDDRSA-N","InChI=1S/C16H33N3/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4/h13-14,17H,7-12H2,1-6H3/b18-15+,19-16+","CC(C/C(=N/CCNCC/N=C(/CC(C)C)\\C)/C)C","C16H33N3",0,"267.267448086","268.274724538","290.256669166","285.301273644","266.260171634",326.281301002,2.85,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; paint = 2; consumer_use = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1"]
["52374","52375;53648","Ethyl L-phenylalanate","Ethyl 3-phenyl-L-alaninate;Ethyl L-phenylalaninate hydrochloride","3081-24-1","3182-93-2","CCOC(=O)[C@@H](N)CC1=CC=CC=C1;CCOC(=O)[C@@H](N)Cc1ccccc1;[Cl-].CCOC(=O)[C@@H](N)Cc1ccccc1.[H+]",false,"kemimarket;stoffident;reach_annex_iii","CJGXMNONHNZEQQ-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3","CCOC(=O)C(Cc1ccccc1)N","CJGXMNONHNZEQQ-JTQLQIEISA-N","InChI=1S/C11H15NO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m0/s1","CCOC(=O)[C@H](Cc1ccccc1)N","C11H15N1O2",0,"193.11027873","194.117555182","216.09949981","211.144104288","192.103002278",252.124131646,1.531,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98917",{"$error":"#N/A"},"4,5-dihydro-5-oxo-4-[(m-tolyl)azo]-1H-pyrazole-3-carboxylic acid",{"$error":"#N/A"},"66256-72-2",{"$error":"#N/A"},"Cc1cccc(c1)N=NC2C(=O)NN=C2C(O)=O",false,"reach_annex_iii","CJPLBZPDENUZBI-UHFFFAOYSA-N","InChI=1S/C11H10N4O3/c1-6-3-2-4-7(5-6)12-13-8-9(11(17)18)14-15-10(8)16/h2-5,8-9H,1H3,(H,17,18)","OC(=O)C1N=NC(=O)C1N=Nc1cccc(c1)C","CJPLBZPDENUZBI-UHFFFAOYSA-N","InChI=1S/C11H10N4O3/c1-6-3-2-4-7(5-6)12-13-8-9(11(17)18)14-15-10(8)16/h2-5,8-9H,1H3,(H,17,18)","OC(=O)C1N=NC(=O)C1N=Nc1cccc(c1)C","C11H10N4O3",0,"246.07529022","247.082566672","269.0645113","264.109115778","245.068013768",305.089143136,1.466,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2867",{"$error":"#N/A"},"2-propoxyethyl bromoacetate","2-Propoxyethyl bromoacetate","10332-48-6",{"$error":"#N/A"},"CCCOCCOC(=O)CBr",false,"kemimarket;reach_annex_iii","CKPISSPGMGLMTN-UHFFFAOYSA-N","InChI=1S/C7H13BrO3/c1-2-3-10-4-5-11-7(9)6-8/h2-6H2,1H3","CCCOCCOC(=O)CBr","CKPISSPGMGLMTN-UHFFFAOYSA-N","InChI=1S/C7H13BrO3/c1-2-3-10-4-5-11-7(9)6-8/h2-6H2,1H3","CCCOCCOC(=O)CBr","C7H13Br1O3",0,"224.004807176","225.012083628","246.994028256","242.038632734","222.997530724",283.018660092,1.407,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14767",{"$error":"#N/A"},"(Hydroxyethyl)urea","(hydroxyethyl)urea;HYDROXYETHYL UREA;HYDROXYETHYLUREA","1320-51-0",{"$error":"#N/A"},"NC(=O)NCCO",false,"stoffident;norman;cosing;cp_cat","CLAHOZSYMRNIPY-UHFFFAOYSA-N","InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)","NC(=O)NCCO","CLAHOZSYMRNIPY-UHFFFAOYSA-N","InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)","NC(=O)NCCO","C3H8N2O2",0,"104.058577516","105.065853968","127.047798596","122.092403074","103.051301064",163.072430432,-1.877,"FALSE","dove hand cream visible effects = 1; dove lotion visible effects = 1; vaseline hand cream uv protection = 1; vaseline lotion healthy hand and nail = 1","ingredient list = 4","personal care: hand/body lotion; NOC = 4","lotions and creams primarily for hands and body = 4","skin conditioner = 3","skin conditioning agent = 4; hairconditioning = 1; humectant = 1; skinconditioning = 1","food_contact = 2","ACToR Assays and Lists = 2"]
["62922",{"$error":"#N/A"},"(2-chloro-1-methoxyethyl)benzene",{"$error":"#N/A"},"3898-26-8",{"$error":"#N/A"},"COC(CCl)c1ccccc1",false,"reach_annex_iii","CMBMUYICTPOEOA-UHFFFAOYSA-N","InChI=1S/C9H11ClO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3","ClCC(c1ccccc1)OC","CMBMUYICTPOEOA-UHFFFAOYSA-N","InChI=1S/C9H11ClO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3","ClCC(c1ccccc1)OC","C9H11Cl1O1",0,"170.049842682","171.057119134","193.039063762","188.08366824","169.04256623",229.063695598,2.598,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["24642",{"$error":"#N/A"},"Cyclohexanethiol",{"$error":"#N/A"},"1569-69-3",{"$error":"#N/A"},"SC1CCCCC1",false,"nioshicsc;nioshnpg;tox21sl;oecd_hpv","CMKBCTPCXZNQKX-UHFFFAOYSA-N","InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","SC1CCCCC1","CMKBCTPCXZNQKX-UHFFFAOYSA-N","InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","SC1CCCCC1","C6H12S1",0,"116.065971114","117.073247566","139.055192194","134.099796672","115.058694662",175.07982403,2.547,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26224","26225","Ethyl 1-(p-methylbenzyl)cyclopropanecarboxylate",{"$error":"#N/A"},"1621-32-5",{"$error":"#N/A"},"CCOC(=O)C1(CC1)Cc2ccc(C)cc2;CCOC(=O)C1(CC2=CC=C(C)C=C2)CC1",false,"reach_annex_iii;kemimarket","CMPPICYVULJWRY-UHFFFAOYSA-N","InChI=1S/C14H18O2/c1-3-16-13(15)14(8-9-14)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3","CCOC(=O)C1(CC1)Cc1ccc(cc1)C","CMPPICYVULJWRY-UHFFFAOYSA-N","InChI=1S/C14H18O2/c1-3-16-13(15)14(8-9-14)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3","CCOC(=O)C1(CC1)Cc1ccc(cc1)C","C14H18O2",0,"218.130679816","219.137956268","241.119900896","236.164505374","217.123403364",277.144532732,2.953,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91099",{"$error":"#N/A"},"NULL",{"$error":"#N/A"},"6183-84-2",{"$error":"#N/A"},"Cc1ccc(NC(=O)C(=O)NCCN2CCOCC2)c(C)c1",false,"cp_cat","CNPOGGSTUQFMKE-UHFFFAOYSA-N","InChI=1S/C16H23N3O3/c1-12-3-4-14(13(2)11-12)18-16(21)15(20)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10H2,1-2H3,(H,17,20)(H,18,21)","Cc1ccc(c(c1)C)NC(=O)C(=O)NCCN1CCOCC1","CNPOGGSTUQFMKE-UHFFFAOYSA-N","InChI=1S/C16H23N3O3/c1-12-3-4-14(13(2)11-12)18-16(21)15(20)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10H2,1-2H3,(H,17,20)(H,18,21)","Cc1ccc(c(c1)C)NC(=O)C(=O)NCCN1CCOCC1","C16H23N3O3",0,"305.173941626","306.181218078","328.163162706","323.207767184","304.166665174",364.187794542,0.574,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antimalarial = 1; drug = 1","ACToR Assays and Lists = 1"]
["79179",{"$error":"#N/A"},"1-(1-methoxyethoxy)hexane",{"$error":"#N/A"},"54340-90-8",{"$error":"#N/A"},"CCCCCCOC(C)OC",false,"reach_annex_iii","COARODKCNGNOQZ-UHFFFAOYSA-N","InChI=1S/C9H20O2/c1-4-5-6-7-8-11-9(2)10-3/h9H,4-8H2,1-3H3","CCCCCCOC(OC)C","COARODKCNGNOQZ-UHFFFAOYSA-N","InChI=1S/C9H20O2/c1-4-5-6-7-8-11-9(2)10-3/h9H,4-8H2,1-3H3","CCCCCCOC(OC)C","C9H20O2",0,"160.14632988","161.153606332","183.13555096","178.180155438","159.139053428",219.160182796,2.915,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36893",{"$error":"#N/A"},"1,1,2,3,4,4,4-heptafluoro-3-(trifluoromethyl)but-1-ene","1,1,2,3,4,4,4-Heptafluoro-3-(trifluoromethyl)but-1-ene","21581-82-8",{"$error":"#N/A"},"FC(F)=C(F)C(F)(C(F)(F)F)C(F)(F)F",false,"sfishfluoro;reach_annex_iii","CPAQQPJFMVGXBQ-UHFFFAOYSA-N","InChI=1S/C5F10/c6-1(2(7)8)3(9,4(10,11)12)5(13,14)15","FC(=C(C(C(F)(F)F)(C(F)(F)F)F)F)F","CPAQQPJFMVGXBQ-UHFFFAOYSA-N","InChI=1S/C5F10/c6-1(2(7)8)3(9,4(10,11)12)5(13,14)15","FC(=C(C(C(F)(F)F)(C(F)(F)F)F)F)F","C5F10",0,"249.984032","250.991308452","272.97325308","268.017857558",{"$error":"#N/A"},308.997884916,3.708,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53124","53125;53126","flubendazole","Flubendazole;Flubendazol","31430-15-6",{"$error":"#N/A"},"COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3;COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1;COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccc(F)cc1",false,"reach_annex_iii;cp_cat;frenchlist;kemimarket;massbankref;mzclouddb;stoffident;norman","CPEUVMUXAHMANV-UHFFFAOYSA-N","InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)","COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(cc1)F","CPEUVMUXAHMANV-UHFFFAOYSA-N","InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)","COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(cc1)F","C16H12F1N3O3",0,"313.086269474","314.093545926","336.075490554","331.120095032","312.078993022",372.10012239,3.378,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 5; active_ingredient = 1; chemical = 1; drug_ACToRUseDB = 1; industrial_manufacturing_ACToRUseDB = 1; manufacturing = 1; pesticide = 1","ACToR Assays and Lists = 5; ACToR UseDB = 2; SPIN NACE = 1; SPIN UC62 = 1"]
["62021","89091","Diethyl[2-[3-(p-methoxyphenyl)-2-phenylpropionyloxy]ethyl]ammonium chloride","2-(diethylamino)ethyl 3-(p-methoxyphenyl)-2-phenylpropionate","3820-14-2","60883-72-9","[H+].[Cl-].CCN(CC)CCOC(=O)C(Cc1ccc(OC)cc1)c2ccccc2;CCN(CC)CCOC(=O)C(Cc1ccc(OC)cc1)c2ccccc2",false,"reach_annex_iii","CQPQMXYPCFOBJF-UHFFFAOYSA-N","InChI=1S/C22H29NO3/c1-4-23(5-2)15-16-26-22(24)21(19-9-7-6-8-10-19)17-18-11-13-20(25-3)14-12-18/h6-14,21H,4-5,15-17H2,1-3H3","CCN(CCOC(=O)C(c1ccccc1)Cc1ccc(cc1)OC)CC","CQPQMXYPCFOBJF-UHFFFAOYSA-N","InChI=1S/C22H29NO3/c1-4-23(5-2)15-16-26-22(24)21(19-9-7-6-8-10-19)17-18-11-13-20(25-3)14-12-18/h6-14,21H,4-5,15-17H2,1-3H3","CCN(CCOC(=O)C(c1ccccc1)Cc1ccc(cc1)OC)CC","C22H29N1O3",0,"355.214743798","356.22202025","378.203964878","373.248569356","354.207467346",414.228596714,4.043,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104815",{"$error":"#N/A"},"1,2,4-Benzenetricarboxylic acid, tri-C7-9-alkyl es","1,2,4-Benzenetricarboxylic acid, tri-C7-9-branched and linear alkyl esters","68515-60-6",{"$error":"#N/A"},"CCCC(CC)COC(=O)c1ccc(C(=O)OCC(C)C(C)CC)c(c1)C(=O)OCC(CC)CCC",false,"reach_annex_iii;cp_cat;oecd_hpv","CRAVWOZJDIGIAK-UHFFFAOYSA-N","InChI=1S/C30H48O6/c1-8-13-23(11-4)19-35-28(31)25-15-16-26(29(32)34-18-22(7)21(6)10-3)27(17-25)30(33)36-20-24(12-5)14-9-2/h15-17,21-24H,8-14,18-20H2,1-7H3","CCCC(COC(=O)c1cc(ccc1C(=O)OCC(C(CC)C)C)C(=O)OCC(CCC)CC)CC","CRAVWOZJDIGIAK-UHFFFAOYSA-N","InChI=1S/C30H48O6/c1-8-13-23(11-4)19-35-28(31)25-15-16-26(29(32)34-18-22(7)21(6)10-3)27(17-25)30(33)36-20-24(12-5)14-9-2/h15-17,21-24H,8-14,18-20H2,1-7H3","CCCC(COC(=O)c1cc(ccc1C(=O)OCC(C(CC)C)C)C(=O)OCC(CCC)CC)CC","C30H48O6",0,"504.345089256","505.352365708","527.334310336","522.378914814","503.337812804",563.358942172,10.124,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67393",{"$error":"#N/A"},"1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenone","1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butenone;alpha-Damascone","43052-87-5",{"$error":"#N/A"},"CC=CC(=O)C1C(=CCCC1(C)C)C",false,"efsa","CRIGTVCBMUKRSL-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3","CC=CC(=O)C1C(=CCCC1(C)C)C","CRIGTVCBMUKRSL-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3","CC=CC(=O)C1C(=CCCC1(C)C)C","C13H20O1",0,"192.15141526","193.158691712","215.14063634","210.185240818","191.144138808",251.165268176,3.681,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 4","flavorant = 1; fragrance = 1; masking = 1; perfuming = 1","cleaning_washing = 6; personal_care = 5; manufacturing = 4; cosmetics = 3; fragrance = 3; chemical = 2; food_additive = 2; perfume = 2; consumer_use = 1; flavor = 1; flooring = 1; food_additive_ACToRUseDB = 1; industrial_manufacturing_ACToRUseDB = 1; laundry = 1; machines = 1; raw_material = 1","SPIN detpcat = 7; SPIN Industrial sector = 4; ACToR Assays and Lists = 3; ACToR UseDB = 2; SPIN NACE = 2; SPIN UC62 = 2"]
["45230",{"$error":"#N/A"},"(E)-2,5,5-trimethylhepta-3,6-dien-2-ol",{"$error":"#N/A"},"26127-98-0",{"$error":"#N/A"},"CC(C)(O)\\C=C\\C(C)(C)C=C",false,"reach_annex_iii","CSMMFGCGBLZIJE-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3","C=CC(C=CC(O)(C)C)(C)C","CSMMFGCGBLZIJE-BQYQJAHWSA-N","InChI=1S/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3/b8-7+","C=CC(/C=C/C(O)(C)C)(C)C","C10H18O1",0,"154.135765196","155.143041648","177.124986276","172.169590754","153.128488744",213.149618112,3.478,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["105220","105221","3,5-Dichloro-.alpha.-methylstyrene","3,5-dichloro-a-methylstyrene","68575-36-0",{"$error":"#N/A"},"CC(=C)C1=CC(Cl)=CC(Cl)=C1;CC(=C)c1cc(Cl)cc(Cl)c1",false,"kemimarket;reach_annex_iii","CSXMJJOTTRDXHY-UHFFFAOYSA-N","InChI=1S/C9H8Cl2/c1-6(2)7-3-8(10)5-9(11)4-7/h3-5H,1H2,2H3","CC(=C)c1cc(Cl)cc(c1)Cl","CSXMJJOTTRDXHY-UHFFFAOYSA-N","InChI=1S/C9H8Cl2/c1-6(2)7-3-8(10)5-9(11)4-7/h3-5H,1H2,2H3","CC(=C)c1cc(Cl)cc(c1)Cl","C9H8Cl2",0,"186.000305676","187.007582128","208.989526756","204.034131234","184.993029224",245.014158592,4.595,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135172",{"$error":"#N/A"},"Cyclohexyl isocyanide",{"$error":"#N/A"},"931-53-3",{"$error":"#N/A"},"[C-]#[N+]C1CCCCC1",false,"kemimarket","CUAGXVQIGHFUSI-UHFFFAOYSA-N","InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1","C#[N+]C1CCCCC1","CUAGXVQIGHFUSI-UHFFFAOYSA-N","InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1","C#[N+]C1CCCCC1","C7H12N1",1,"110.096974394","111.104250846","133.086195474","128.130799952","109.089697942",169.11082731,1.905,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91302",{"$error":"#N/A"},"(4Z)-Hepten-1-ol","(Z)-hept-4-en-1-ol","6191-71-5",{"$error":"#N/A"},"CC\\C=C/CCCO",false,"efsa;reach_annex_iii;cp_cat","CUKAXHVLXKIPKF-UHFFFAOYSA-N","InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3","OCCCC=CCC","CUKAXHVLXKIPKF-ARJAWSKDSA-N","InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3-","OCCC/C=C\\CC","C7H14O1",0,"114.104465068","115.11174152","137.093686148","132.138290626","113.097188616",173.118317984,2.042,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","flavorant = 1; fragrance = 1","food_additive = 2; consumer_use = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["14","55428","1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane","Heptafluoropropyl 1,2,2,2-tetrafluoroethyl ether","003330-15-2","3330-15-2","FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F",false,"norman;normanct15;sfishfluoro;stoffident","CUTPKDUMZWIJKT-UHFFFAOYSA-N","InChI=1S/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H","FC(C(F)(F)F)OC(C(C(F)(F)F)(F)F)(F)F","CUTPKDUMZWIJKT-UHFFFAOYSA-N","InChI=1S/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H","FC(C(F)(F)F)OC(C(C(F)(F)F)(F)F)(F)F","C5H1F11O1",0,"285.985174852","286.992451304","308.974395932","304.01900041","284.9778984",344.999027768,4.766,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5479",{"$error":"#N/A"},"4H-pyran-4-one","4H-Pyran-4-one","108-97-4",{"$error":"#N/A"},"O=C1C=COC=C1",false,"kemimarket;reach_annex_iii","CVQUWLDCFXOXEN-UHFFFAOYSA-N","InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H","O=c1ccocc1","CVQUWLDCFXOXEN-UHFFFAOYSA-N","InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H","O=c1ccocc1","C5H4O2",0,"96.021129368","97.02840582","119.010350448","114.054954926","95.013852916",155.034982284,1.006,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107933",{"$error":"#N/A"},"2-(2-(1-Piperidinyl)ethyl)-1,2-benzisothiazol-3(2H)-one","2-[2-(1-piperidinyl)ethyl]-1,2-benzisothiazol-3(2H)-one","69577-09-9",{"$error":"#N/A"},"O=C1N(CCN2CCCCC2)SC2=CC=CC=C12",false,"kemimarket","CVYVBEZFLKAOSJ-UHFFFAOYSA-N","InChI=1S/C14H18N2OS/c17-14-12-6-2-3-7-13(12)18-16(14)11-10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11H2","O=c1n(CCN2CCCCC2)sc2c1cccc2","CVYVBEZFLKAOSJ-UHFFFAOYSA-N","InChI=1S/C14H18N2OS/c17-14-12-6-2-3-7-13(12)18-16(14)11-10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11H2","O=c1n(CCN2CCCCC2)sc2c1cccc2","C14H18N2O1S1",0,"262.113983946","263.121260398","285.103205026","280.147809504","261.106707494",321.127836862,2.532,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83588","83589","tert-butyl piperazine-1-carboxylate \r","N-t-Butoxycarbonylpiperazine","57260-71-6",{"$error":"#N/A"},"CC(C)(C)OC(=O)N1CC[NH2+]CC1;CC(C)(C)OC(=O)N1CCNCC1",false,"norman;stoffident","CWXPZXBSDSIRCS-UHFFFAOYSA-N","InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3","O=C(N1CCNCC1)OC(C)(C)C","CWXPZXBSDSIRCS-UHFFFAOYSA-N","InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3","O=C(N1CCNCC1)OC(C)(C)C","C9H18N2O2",0,"186.136827836","187.144104288","209.126048916","204.170653394","185.129551384",245.150680752,0.727,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35036","35037","Hexane, 1,1,1,2,2,3,3,4,4-nofluoro-6-iodo- (TSCA, NDSL)","1,1,1,2,2,3,3,4,4-nonafluoro-6-iodohexane;1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane","2043-55-2",{"$error":"#N/A"},"C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CI;FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",false,"norman;pfastrier;sfishfluoro;stoffident;reach_annex_iii;cp_cat","CXHFIVFPHDGZIS-UHFFFAOYSA-N","InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2","ICCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","CXHFIVFPHDGZIS-UHFFFAOYSA-N","InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2","ICCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F","C6H4F9I1",0,"373.921401928","374.92867838","396.910623008","391.955227486","372.914125476",432.935254844,5.939,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; chemical = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["86844",{"$error":"#N/A"},"(6R-trans)-3-(hydroxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",{"$error":"#N/A"},"5935-65-9",{"$error":"#N/A"},"CCOc1ccc(cc1)N2C(=S)NC(=O)C(=C\\c3oc(I)cc3)/C2=O",false,"reach_annex_iii","CXPWRYXRAKEOBW-UHFFFAOYSA-N","InChI=1S/C17H13IN2O4S/c1-2-23-11-5-3-10(4-6-11)20-16(22)13(15(21)19-17(20)25)9-12-7-8-14(18)24-12/h3-9H,2H2,1H3,(H,19,21,25)","CCOc1ccc(cc1)N1C(=S)NC(=O)C(=Cc2ccc(o2)I)C1=O","CXPWRYXRAKEOBW-UKTHLTGXSA-N","InChI=1S/C17H13IN2O4S/c1-2-23-11-5-3-10(4-6-11)20-16(22)13(15(21)19-17(20)25)9-12-7-8-14(18)24-12/h3-9H,2H2,1H3,(H,19,21,25)/b13-9+","CCOc1ccc(cc1)N1C(=S)NC(=O)/C(=C\\c2ccc(o2)I)/C1=O","C17H13I1N2O4S1",0,"467.964075646","468.971352098","490.953296726","485.997901204","466.956799194",526.977928562,2.767,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85335","85336","3-tert-Butylphenol","3-tert-butylphenol;3-t-butylphenol","585-34-2",{"$error":"#N/A"},"CC(C)(C)C1=CC=CC(O)=C1;CC(C)(C)c1cccc(O)c1",false,"kemimarket;mzclouddb;reach_annex_iii;cp_cat;tedx2","CYEKUDPFXBLGHH-UHFFFAOYSA-N","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","Oc1cccc(c1)C(C)(C)C","CYEKUDPFXBLGHH-UHFFFAOYSA-N","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","Oc1cccc(c1)C(C)(C)C","C10H14O1",0,"150.104465068","151.11174152","173.093686148","168.138290626","149.097188616",209.118317984,3.433,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 4","fragrance = 4","manufacturing = 2; consumer_use = 1; consumer_use_ACToRUseDB = 1; fragrance = 1; oil = 1; raw_material = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["38654",{"$error":"#N/A"},"bisobrin",{"$error":"#N/A"},"22407-74-5",{"$error":"#N/A"},"COc1cc2CCNC(CCCCC3NCCc4cc(OC)c(OC)cc34)c2cc1OC",false,"cp_cat","CYVSPLIJDCJRGR-UHFFFAOYSA-N","InChI=1S/C26H36N2O4/c1-29-23-13-17-9-11-27-21(19(17)15-25(23)31-3)7-5-6-8-22-20-16-26(32-4)24(30-2)14-18(20)10-12-28-22/h13-16,21-22,27-28H,5-12H2,1-4H3","COc1cc2C(CCCCC3NCCc4c3cc(OC)c(c4)OC)NCCc2cc1OC","CYVSPLIJDCJRGR-UHFFFAOYSA-N","InChI=1S/C26H36N2O4/c1-29-23-13-17-9-11-27-21(19(17)15-25(23)31-3)7-5-6-8-22-20-16-26(32-4)24(30-2)14-18(20)10-12-28-22/h13-16,21-22,27-28H,5-12H2,1-4H3","COc1cc2C(CCCCC3NCCc4c3cc(OC)c(c4)OC)NCCc2cc1OC","C26H36N2O4",0,"440.267507652","441.274784104","463.256728732","458.30133321","439.2602312",499.281360568,3.58,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46325","46326;105187","2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)-","3-hydroxy-N-(2-methoxydibenzofuran-3-yl)-2-naphthamide;Sodium 3-hydroxy-N-(2-methoxy-3-dibenzofuryl)naphthalene-2-carboxamidate","2672-81-3","68556-14-9","COC1=CC2=C(OC3=C2C=CC=C3)C=C1NC(=O)C1=C(O)C=C2C=CC=CC2=C1;COc1cc2c(oc3ccccc23)cc1NC(=O)c4cc5ccccc5cc4O;[Na+].COc1cc2c(oc3ccccc23)cc1NC(=O)c4cc5ccccc5cc4[O-]",false,"kemimarket;reach_annex_iii","CZPWGRUUELIMPA-UHFFFAOYSA-N","InChI=1S/C24H17NO4/c1-28-23-12-17-16-8-4-5-9-21(16)29-22(17)13-19(23)25-24(27)18-10-14-6-2-3-7-15(14)11-20(18)26/h2-13,26H,1H3,(H,25,27)","COc1cc2c(cc1NC(=O)c1cc3ccccc3cc1O)oc1c2cccc1","CZPWGRUUELIMPA-UHFFFAOYSA-N","InChI=1S/C24H17NO4/c1-28-23-12-17-16-8-4-5-9-21(16)29-22(17)13-19(23)25-24(27)18-10-14-6-2-3-7-15(14)11-20(18)26/h2-13,26H,1H3,(H,25,27)","COc1cc2c(cc1NC(=O)c1cc3ccccc3cc1O)oc1c2cccc1","C24H17N1O4",0,"383.115758034","384.123034486","406.104979114","401.149583592","382.108481582",442.12961095000003,5.596,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49083",{"$error":"#N/A"},"2,2'-iminobispropiononitrile",{"$error":"#N/A"},"2869-25-2",{"$error":"#N/A"},"CC(NC(C)C#N)C#N",false,"reach_annex_iii","DABJAQQQVTVZMF-UHFFFAOYSA-N","InChI=1S/C6H9N3/c1-5(3-7)9-6(2)4-8/h5-6,9H,1-2H3","CC(C#N)NC(C#N)C","DABJAQQQVTVZMF-UHFFFAOYSA-N","InChI=1S/C6H9N3/c1-5(3-7)9-6(2)4-8/h5-6,9H,1-2H3","CC(C#N)NC(C#N)C","C6H9N3",0,"123.079647318","124.08692377","146.068868398","141.113472876","122.072370866",182.093500234,-0.138,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93565",{"$error":"#N/A"},"POLYDIETHYLSILOXANE",{"$error":"#N/A"},"63148-61-8",{"$error":"#N/A"},"CC[Si](O)(O)CC",false,"cosing","DAKRXZUXJUPCOF-UHFFFAOYSA-N","InChI=1S/C4H12O2Si/c1-3-7(5,6)4-2/h5-6H,3-4H2,1-2H3","CC[Si](CC)(O)O","DAKRXZUXJUPCOF-UHFFFAOYSA-N","InChI=1S/C4H12O2Si/c1-3-7(5,6)4-2/h5-6H,3-4H2,1-2H3","CC[Si](CC)(O)O","C4H12O2Si1",0,"120.060656114","121.067932566","143.049877194","138.094481672","119.053379662",179.07450903,0.838,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119951",{"$error":"#N/A"},"5-amino-1-(2,3,4-trichlorophenyl)-1H-pyrazole-4-carbonitrile",{"$error":"#N/A"},"80025-46-3",{"$error":"#N/A"},"Nc1n(ncc1C#N)c2ccc(Cl)c(Cl)c2Cl",false,"reach_annex_iii","DBFMKRVPJIOMHQ-UHFFFAOYSA-N","InChI=1S/C10H5Cl3N4/c11-6-1-2-7(9(13)8(6)12)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2","N#Cc1cnn(c1N)c1ccc(c(c1Cl)Cl)Cl","DBFMKRVPJIOMHQ-UHFFFAOYSA-N","InChI=1S/C10H5Cl3N4/c11-6-1-2-7(9(13)8(6)12)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2","N#Cc1cnn(c1N)c1ccc(c(c1Cl)Cl)Cl","C10H5Cl3N4",0,"285.95797933","286.965255782","308.94720041","303.991804888","284.950702878",344.971832246,3.345,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["132264",{"$error":"#N/A"},"Laminaran","laminarin","9008-22-4",{"$error":"#N/A"},"OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](CO)OC(O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",false,"norman;reach_annex_iii;cp_cat","DBTMGCOVALSLOR-UHFFFAOYSA-N","InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2","OCC1OC(OC2C(O)C(O)OC(C2O)CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O","DBTMGCOVALSLOR-VPNXCSTESA-N","InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17?,18?/m1/s1","OC[C@H]1OC(O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@@H]1O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O","C18H32O16",0,"504.169034944","505.176311396","527.158256024","522.202860502","503.161758492",563.18288786,-5.629,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15700",{"$error":"#N/A"},"2-(hexadecanoyloxy)propionic acid, monoester with glycerol",{"$error":"#N/A"},"1335-49-5",{"$error":"#N/A"},"CCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OCC(O)CO",false,"reach_annex_iii","DCOCIAQCXDPXPG-UHFFFAOYSA-N","InChI=1S/C22H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)28-19(2)22(26)27-18-20(24)17-23/h19-20,23-24H,3-18H2,1-2H3","CCCCCCCCCCCCCCCC(=O)OC(C(=O)OCC(CO)O)C","DCOCIAQCXDPXPG-UHFFFAOYSA-N","InChI=1S/C22H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)28-19(2)22(26)27-18-20(24)17-23/h19-20,23-24H,3-18H2,1-2H3","CCCCCCCCCCCCCCCC(=O)OC(C(=O)OCC(CO)O)C","C22H42O6",0,"402.298139064","403.305415516","425.287360144","420.331964622","401.290862612",461.31199198,6.739,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8577","8578","N-(2-Aminoethyl)isoquinoline-5-sulfonamide hydrochloride","5-Isoquinolinesulfonamide, N-(2-aminoethyl)-, monohydrochloride","116970-50-4",{"$error":"#N/A"},"[H+].[Cl-].NCCN[S](=O)(=O)c1cccc2cnccc12;Cl.NCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2",false,"reach_annex_iii;kemimarket","DCVZSHVZGVWQKV-UHFFFAOYSA-N","InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2","NCCNS(=O)(=O)c1cccc2c1ccnc2","DCVZSHVZGVWQKV-UHFFFAOYSA-N","InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2","NCCNS(=O)(=O)c1cccc2c1ccnc2","C11H13N3O2S1",0,"251.072847416","252.080123868","274.062068496","269.106672974","250.065570964",310.086700332,0.109,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62265",{"$error":"#N/A"},"1,1-diethoxy-3-methylbutane","1,1-Diethoxy-3-methylbutane","3842-03-3",{"$error":"#N/A"},"CCOC(CC(C)C)OCC",false,"efsa;cp_cat","DDGBOLJFAMEBOE-UHFFFAOYSA-N","InChI=1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3","CCOC(CC(C)C)OCC","DDGBOLJFAMEBOE-UHFFFAOYSA-N","InChI=1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3","CCOC(CC(C)C)OCC","C9H20O2",0,"160.14632988","161.153606332","183.13555096","178.180155438","159.139053428",219.160182796,2.708,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","flavorant = 1; fragrance = 1","food_additive = 2; food_additive_ACToRUseDB = 2; consumer_use = 1; flavor = 1; fragrance = 1","ACToR Assays and Lists = 3; ACToR UseDB = 2"]
["59362",{"$error":"#N/A"},"1-(1-oxobut-2-enyl)piperidine",{"$error":"#N/A"},"3626-69-5",{"$error":"#N/A"},"C/C=C/C(=O)N1CCCCC1",false,"reach_annex_iii","DEHSTVNSEJEWPR-UHFFFAOYSA-N","InChI=1S/C9H15NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2,6H,3-5,7-8H2,1H3","CC=CC(=O)N1CCCCC1","DEHSTVNSEJEWPR-QHHAFSJGSA-N","InChI=1S/C9H15NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2,6H,3-5,7-8H2,1H3/b6-2+","C/C=C/C(=O)N1CCCCC1","C9H15N1O1",0,"153.11536411","154.122640562","176.10458519","171.149189668","152.108087658",212.129217026,1.532,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60395","60396","Benzoic acid, 2,2'-(dioxydicarbonyl)bis-","2,2'-(dioxydicarbonyl)bisbenzoic acid","37051-42-6",{"$error":"#N/A"},"OC(=O)C1=C(C=CC=C1)C(=O)OOC(=O)C1=C(C=CC=C1)C(O)=O;OC(=O)c1ccccc1C(=O)OOC(=O)c2ccccc2C(O)=O",false,"kemimarket;reach_annex_iii","DEQYKFQEQDSGBB-UHFFFAOYSA-N","InChI=1S/C16H10O8/c17-13(18)9-5-1-3-7-11(9)15(21)23-24-16(22)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,17,18)(H,19,20)","O=C(c1ccccc1C(=O)O)OOC(=O)c1ccccc1C(=O)O","DEQYKFQEQDSGBB-UHFFFAOYSA-N","InChI=1S/C16H10O8/c17-13(18)9-5-1-3-7-11(9)15(21)23-24-16(22)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,17,18)(H,19,20)","O=C(c1ccccc1C(=O)O)OOC(=O)c1ccccc1C(=O)O","C16H10O8",0,"330.03756728","331.044843732","353.02678836","348.071392838","329.030290828",389.051420196,2.55,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107671",{"$error":"#N/A"},"(N-methylcarboxamido)propenoic acid",{"$error":"#N/A"},"6936-48-7",{"$error":"#N/A"},"CNC(=O)\\C=C/C(O)=O",false,"reach_annex_iii","DFQUBYCHLQAFOW-UHFFFAOYSA-N","InChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)","CNC(=O)C=CC(=O)O","DFQUBYCHLQAFOW-IHWYPQMZSA-N","InChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2-","CNC(=O)/C=C\\C(=O)O","C5H7N1O3",0,"129.042593094","130.049869546","152.031814174","147.076418652","128.035316642",188.05644601,-0.626,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81301",{"$error":"#N/A"},"Ethyl [(4-methylphenyl)sulphonyl]carbamate",{"$error":"#N/A"},"5577-13-9",{"$error":"#N/A"},"CCOC(=O)NS(=O)(=O)c1ccc(C)cc1",false,"norman","DFWQXANLGSXMKF-UHFFFAOYSA-N","InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)","CCOC(=O)NS(=O)(=O)c1ccc(cc1)C","DFWQXANLGSXMKF-UHFFFAOYSA-N","InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)","CCOC(=O)NS(=O)(=O)c1ccc(cc1)C","C10H13N1O4S1",0,"243.056528636","244.063805088","266.045749716","261.090354194","242.049252184",302.070381552,1.788,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26903","26904","1,4-Bis((4-(2-hydroxyethoxy)phenyl)amino)anthraquinone","1,4-bis[[4-(2-hydroxyethoxy)phenyl]amino]anthraquinone","16472-24-5",{"$error":"#N/A"},"OCCOC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(NC3=CC=C(OCCO)C=C3)C=C2)C=C1;OCCOc1ccc(Nc2ccc(Nc3ccc(OCCO)cc3)c4C(=O)c5ccccc5C(=O)c24)cc1",false,"kemimarket;reach_annex_iii","DHDAEMGLNSEYEH-UHFFFAOYSA-N","InChI=1S/C30H26N2O6/c33-15-17-37-21-9-5-19(6-10-21)31-25-13-14-26(32-20-7-11-22(12-8-20)38-18-16-34)28-27(25)29(35)23-3-1-2-4-24(23)30(28)36/h1-14,31-34H,15-18H2","OCCOc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)OCCO","DHDAEMGLNSEYEH-UHFFFAOYSA-N","InChI=1S/C30H26N2O6/c33-15-17-37-21-9-5-19(6-10-21)31-25-13-14-26(32-20-7-11-22(12-8-20)38-18-16-34)28-27(25)29(35)23-3-1-2-4-24(23)30(28)36/h1-14,31-34H,15-18H2","OCCOc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)OCCO","C30H26N2O6",0,"510.179086572","511.186363024","533.168307652","528.21291213","509.17181012",569.192939488,3.944,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108596",{"$error":"#N/A"},"OXALINAST",{"$error":"#N/A"},"70009-66-4",{"$error":"#N/A"},"OC(=O)C(=O)Nc1ccc2CCCC3CC(=O)c1c23",false,"cp_cat","DHMOBVVEHRKNIO-UHFFFAOYSA-N","InChI=1S/C14H13NO4/c16-10-6-8-3-1-2-7-4-5-9(12(10)11(7)8)15-13(17)14(18)19/h4-5,8H,1-3,6H2,(H,15,17)(H,18,19)","OC(=O)C(=O)Nc1ccc2c3c1C(=O)CC3CCC2","DHMOBVVEHRKNIO-UHFFFAOYSA-N","InChI=1S/C14H13NO4/c16-10-6-8-3-1-2-7-4-5-9(12(10)11(7)8)15-13(17)14(18)19/h4-5,8H,1-3,6H2,(H,15,17)(H,18,19)","OC(=O)C(=O)Nc1ccc2c3c1C(=O)CC3CCC2","C14H13N1O4",0,"259.084457906","260.091734358","282.073678986","277.118283464","258.077181454",318.098310822,1.286,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54688",{"$error":"#N/A"},"2-((1-Oxobutoxy)methyl)-2-(((1-oxoheptyl)oxy)methyl)propane-1,3-diyl bisheptanoate","2-[(1-oxobutoxy)methyl]-2-[[(1-oxoheptyl)oxy]methyl]propane-1,3-diyl bisheptanoate","32753-14-3",{"$error":"#N/A"},"CCCCCCC(=O)OCC(COC(=O)CCC)(COC(=O)CCCCCC)COC(=O)CCCCCC",false,"kemimarket;reach_annex_iii","DHTLVXVGJKYARR-UHFFFAOYSA-N","InChI=1S/C30H54O8/c1-5-9-12-15-19-27(32)36-23-30(22-35-26(31)18-8-4,24-37-28(33)20-16-13-10-6-2)25-38-29(34)21-17-14-11-7-3/h5-25H2,1-4H3","CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCC","DHTLVXVGJKYARR-UHFFFAOYSA-N","InChI=1S/C30H54O8/c1-5-9-12-15-19-27(32)36-23-30(22-35-26(31)18-8-4,24-37-28(33)20-16-13-10-6-2)25-38-29(34)21-17-14-11-7-3/h5-25H2,1-4H3","CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCC","C30H54O8",0,"542.381868688","543.38914514","565.371089768","560.415694246","541.374592236",601.395721604,8.947,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60325",{"$error":"#N/A"},"2-(4-chloro-2-methylphenoxy)propionamide",{"$error":"#N/A"},"36984-14-2",{"$error":"#N/A"},"CC(Oc1ccc(Cl)cc1C)C(N)=O",false,"reach_annex_iii","DIQNVUMPQBMXFB-UHFFFAOYSA-N","InChI=1S/C10H12ClNO2/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H2,12,13)","NC(=O)C(Oc1ccc(cc1C)Cl)C","DIQNVUMPQBMXFB-UHFFFAOYSA-N","InChI=1S/C10H12ClNO2/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H2,12,13)","NC(=O)C(Oc1ccc(cc1C)Cl)C","C10H12Cl1N1O2",0,"213.055656344","214.062932796","236.044877424","231.089481902","212.048379892",272.06950926,1.965,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28159","28160","Methoxyphenylacetic acid","Methoxy(phenyl)acetic acid","1701-77-5",{"$error":"#N/A"},"COC(C(O)=O)C1=CC=CC=C1;COC(C(O)=O)c1ccccc1",false,"kemimarket;tox21sl;toxcast;reach_annex_iii","DIWVBIXQCNRCFE-UHFFFAOYSA-N","InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)","COC(c1ccccc1)C(=O)O","DIWVBIXQCNRCFE-UHFFFAOYSA-N","InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)","COC(c1ccccc1)C(=O)O","C9H10O3",0,"166.06299418","167.070270632","189.05221526","184.096819738","165.055717728",225.076847096,0.977,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79725",{"$error":"#N/A"},"2-Nitroamino-2-imidazoline",{"$error":"#N/A"},"5465-96-3",{"$error":"#N/A"},"[O-][N+](=O)NC1=NCCN1",false,"reach_annex_iii","DJZWNSRUEJSEEB-UHFFFAOYSA-N","InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)","[O-][N+](=O)NC1=NCCN1","DJZWNSRUEJSEEB-UHFFFAOYSA-N","InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)","[O-][N+](=O)NC1=NCCN1","C3H6N4O2",0,"130.049075472","131.056351924","153.038296552","148.08290103","129.04179902",189.062928388,1.3,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79811",{"$error":"#N/A"},"3a,6a,7a-trihydroxy-5ß-cholan-24-oic acid","3?,6?,7?-trihydroxy-5?-cholan-24-oic acid","547-75-1",{"$error":"#N/A"},"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",false,"reach_annex_iii;cp_cat","DKPMWHFRUGMUKF-UHFFFAOYSA-N","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)","OC1CCC2(C(C1)C(O)C(C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O)C","DKPMWHFRUGMUKF-KWXDGCAGSA-N","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1","O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C","C24H40O5",0,"408.28757438","409.294850832","431.27679546","426.321399938","407.280297928",467.301427296,5.366,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102211",{"$error":"#N/A"},"Di(isotridecyl) succinate",{"$error":"#N/A"},"68080-43-3",{"$error":"#N/A"},"CC(C)CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCC(C)C",false,"kemimarket;reach_annex_iii","DKRMJNVTRWIGQI-UHFFFAOYSA-N","InChI=1S/C30H58O4/c1-27(2)21-17-13-9-5-7-11-15-19-25-33-29(31)23-24-30(32)34-26-20-16-12-8-6-10-14-18-22-28(3)4/h27-28H,5-26H2,1-4H3","CC(CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCC(C)C)C","DKRMJNVTRWIGQI-UHFFFAOYSA-N","InChI=1S/C30H58O4/c1-27(2)21-17-13-9-5-7-11-15-19-25-33-29(31)23-24-30(32)34-26-20-16-12-8-6-10-14-18-22-28(3)4/h27-28H,5-26H2,1-4H3","CC(CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCC(C)C)C","C30H58O4",0,"482.433510336","483.440786788","505.422731416","500.467335894","481.426233884",541.447363252,12.752,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85357",{"$error":"#N/A"},"MELIBIOSE","melibiose","585-99-9",{"$error":"#N/A"},"OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O",false,"cosing;cp_cat","DLRVVLDZNNYCBX-UHFFFAOYSA-N","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2","OCC1OC(OCC2OC(O)C(C(C2O)O)O)C(C(C1O)O)O","DLRVVLDZNNYCBX-UHFFFAOYSA-N","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2","OCC1OC(OCC2OC(O)C(C(C2O)O)O)C(C(C1O)O)O","C12H22O11",0,"342.116211524","343.123487976","365.105432604","360.150037082","341.108935072",401.13006444,-3.234,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1141","1142","4,4'-oxydibenzamidine","Phenamidine","101-62-2",{"$error":"#N/A"},"[H+].[H+].[Cl-].[Cl-].NC(=N)c1ccc(Oc2ccc(cc2)C(N)=N)cc1;NC(=N)C1=CC=C(OC2=CC=C(C=C2)C(N)=N)C=C1",false,"reach_annex_iii;kemimarket","DMABBVCVVXMJDH-UHFFFAOYSA-N","InChI=1S/C14H14N4O/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)","NC(=N)c1ccc(cc1)Oc1ccc(cc1)C(=N)N","DMABBVCVVXMJDH-UHFFFAOYSA-N","InChI=1S/C14H14N4O/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)","NC(=N)c1ccc(cc1)Oc1ccc(cc1)C(=N)N","C14H14N4O1",0,"254.116761108","255.12403756","277.105982188","272.150586666","253.109484656",313.130614024,2.723,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15541",{"$error":"#N/A"},"5-benzylidenefuran-2(5H)-one",{"$error":"#N/A"},"13327-36-1",{"$error":"#N/A"},"O=C1O\\C(C=C1)=C/c2ccccc2",false,"reach_annex_iii","DMWDECPSZZVGPO-UHFFFAOYSA-N","InChI=1S/C11H8O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-8H","O=C1C=CC(=Cc2ccccc2)O1","DMWDECPSZZVGPO-NTMALXAHSA-N","InChI=1S/C11H8O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-8H/b10-8-","O=C1C=C/C(=C/c2ccccc2)/O1","C11H8O2",0,"172.052429496","173.059705948","195.041650576","190.086255054","171.045153044",231.066282412,2.371,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64720","64721","2(3H)-Benzoxazolone, 6-chloro-3-(chloromethyl)-","6-chloro-3-(chloromethyl)benzoxazol-2(3H)-one","40507-94-6",{"$error":"#N/A"},"ClCN1C(=O)OC2=C1C=CC(Cl)=C2;ClCN1C(=O)Oc2cc(Cl)ccc12",false,"kemimarket;reach_annex_iii","DNIHQVLDLSLGQP-UHFFFAOYSA-N","InChI=1S/C8H5Cl2NO2/c9-4-11-6-2-1-5(10)3-7(6)13-8(11)12/h1-3H,4H2","ClCn1c(=O)oc2c1ccc(c2)Cl","DNIHQVLDLSLGQP-UHFFFAOYSA-N","InChI=1S/C8H5Cl2NO2/c9-4-11-6-2-1-5(10)3-7(6)13-8(11)12/h1-3H,4H2","ClCn1c(=O)oc2c1ccc(c2)Cl","C8H5Cl2N1O2",0,"216.96973383","217.977010282","239.95895491","235.003559388","215.962457378",275.983586746,2.162,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22731","36215;36216","1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthyl)ethan-1-one","/ 21145-77-7 AHTN;Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexame;1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naph-thyl)ethan-1-one;6-Acetyl-1,1,2,4,4,7-hexamethyltetralin","1506-02-1","21145-77-7","CC1CC(C)(C)c2cc(C(C)=O)c(C)cc2C1(C)C;CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C",false,"norman;pbt_vpvb;cp_cat;oecd_hpv;tedx2;eucosmetics;frenchlist;kemimarket;nemilist;normanpri;stoffident","DNRJTBAOUJJKDY-UHFFFAOYSA-N","InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3","CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C","DNRJTBAOUJJKDY-UHFFFAOYSA-N","InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3","CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C","C18H26O1",0,"258.198365452","259.205641904","281.187586532","276.23219101","257.191089",317.212218368,6.138,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"masking agent = 4","fragrance = 2; masking = 2","cleaning_washing = 27; personal_care = 20; cosmetics = 16; manufacturing = 16; industrial = 11; fragrance = 9; restricted_Europe = 8; consumer_use = 5; pesticide = 5; polish = 5; absorbent = 4; adsorbent = 4; automotive_care = 4; chemical = 4; perfume = 4; detergent = 3; inert_ingredient = 3; disinfectant = 2; fluid_property_modulator = 2; industrial_manufacturing_ACToRUseDB = 2; nitro_polycyclic_musk = 2; personal_care_ACToRUseDB = 2; soap = 2; automotive = 1; biocide = 1; consumer_use_ACToRUseDB = 1; detected = 1; drug = 1; drycleaning = 1; export = 1; facility = 1; flooring = 1; fuel = 1; inert_ACToRUseDB = 1; laundry = 1; non_agricultural = 1; preservatives = 1; raw_material = 1; repellent = 1; textile = 1","SPIN Industrial sector = 32; SPIN detpcat = 25; ACToR Assays and Lists = 14; SPIN UC62 = 13; ACToR UseDB = 6; SPIN NACE = 5; Human Toxome Project (HTP) = 2; Retail Product Categories/Walmart = 1"]
["138508",{"$error":"#N/A"},"1-ethoxy-4-methyldecene",{"$error":"#N/A"},"94088-31-0",{"$error":"#N/A"},"CCCCCCC(C)C/C=C/OCC",false,"reach_annex_iii","DOKCVINUNJXDFD-UHFFFAOYSA-N","InChI=1S/C13H26O/c1-4-6-7-8-10-13(3)11-9-12-14-5-2/h9,12-13H,4-8,10-11H2,1-3H3","CCCCCCC(CC=COCC)C","DOKCVINUNJXDFD-FMIVXFBMSA-N","InChI=1S/C13H26O/c1-4-6-7-8-10-13(3)11-9-12-14-5-2/h9,12-13H,4-8,10-11H2,1-3H3/b12-9+","CCCCCCC(C/C=C/OCC)C","C13H26O1",0,"198.198365452","199.205641904","221.187586532","216.23219101","197.191089",257.212218368,5.946,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100725",{"$error":"#N/A"},"2-Propenoic acid, 2,2,3,3,4,4-hexafluoro-1,5-pentanediyl ester",{"$error":"#N/A"},"678-95-5",{"$error":"#N/A"},"FC(F)(COC(=O)C=C)C(F)(F)C(F)(F)COC(=O)C=C",false,"sfishfluoro","DOZNAYNLYNBXKE-UHFFFAOYSA-N","InChI=1S/C11H10F6O4/c1-3-7(18)20-5-9(12,13)11(16,17)10(14,15)6-21-8(19)4-2/h3-4H,1-2,5-6H2","C=CC(=O)OCC(C(C(COC(=O)C=C)(F)F)(F)F)(F)F","DOZNAYNLYNBXKE-UHFFFAOYSA-N","InChI=1S/C11H10F6O4/c1-3-7(18)20-5-9(12,13)11(16,17)10(14,15)6-21-8(19)4-2/h3-4H,1-2,5-6H2","C=CC(=O)OCC(C(C(COC(=O)C=C)(F)F)(F)F)(F)F","C11H10F6O4",0,"320.048328","321.055604452","343.03754908","338.082153558","319.041051548",379.062180916,3.499,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3217","3218","2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one","2-6-Di-tert-butyl-4-hydroxy-4-methyl-2-5-cyclohexadien-1-one","10396-80-2",{"$error":"#N/A"},"CC(C)(C)C1=CC(C)(O)C=C(C1=O)C(C)(C)C;O=C\\1/C(=C\\C(O)(/C=C/1C(C)(C)C)C)C(C)(C)C",false,"frenchlist;normanct15;normanpri;stoffident;norman","DQBHJILNHNRDTM-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3","O=C1C(=CC(C=C1C(C)(C)C)(C)O)C(C)(C)C","DQBHJILNHNRDTM-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3","O=C1C(=CC(C=C1C(C)(C)C)(C)O)C(C)(C)C","C15H24O2",0,"236.177630008","237.18490646","259.166851088","254.211455566","235.170353556",295.191482924,3.278,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46467",{"$error":"#N/A"},"4-[[2-chloro-5-[[(2,4,5-trichlorophenyl)amino]carbonyl]phenyl]azo]-3-hydroxy-N-1-naphthylnaphthalene-2-carboxamide","2-Naphthalenecarboxamide, 4-[[2-chloro-5-[[(2,4,5-trichlorophenyl)amino]carbonyl]phenyl]azo]-3-hydroxy-N-1-naphthalenyl-","26789-26-4",{"$error":"#N/A"},"Clc1cc(Cl)c(NC(=O)c2ccc(Cl)c(N\\N=C3/C(=O)C(=Cc4ccccc34)C(=O)Nc5cccc6ccccc56)c2)cc1Cl",false,"reach_annex_iii","DQOOIKRUHCCLOU-UHFFFAOYSA-N","InChI=1S/C34H20Cl4N4O3/c35-24-13-12-20(33(44)40-29-17-26(37)25(36)16-27(29)38)15-30(24)41-42-31-22-10-4-2-7-19(22)14-23(32(31)43)34(45)39-28-11-5-8-18-6-1-3-9-21(18)28/h1-17,31H,(H,39,45)(H,40,44)","O=C(c1ccc(c(c1)N=NC1C(=O)C(=Cc2c1cccc2)C(=O)Nc1cccc2c1cccc2)Cl)Nc1cc(Cl)c(cc1Cl)Cl","DQOOIKRUHCCLOU-WQVHNPAPSA-N","InChI=1S/C34H20Cl4N4O3/c35-24-13-12-20(33(44)40-29-17-26(37)25(36)16-27(29)38)15-30(24)41-42-31-22-10-4-2-7-19(22)14-23(32(31)43)34(45)39-28-11-5-8-18-6-1-3-9-21(18)28/h1-17,31H,(H,39,45)(H,40,44)/b42-41+","O=C(c1ccc(c(c1)/N=N/C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1cccc2c1cccc2)Cl)Nc1cc(Cl)c(cc1Cl)Cl","C34H20Cl4N4O3",0,"672.02895138","673.036227832","695.01817246","690.062776938","671.021674928",731.042804296,9.374,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60566",{"$error":"#N/A"},"Tramadol met 11 -359","Tramadol met 7 -295;Tramadol met 8 -297;Tramadol met 26 -586;Tramadol met 9 -329;Tramadol met 24 -568;Tramadol met 20 -496;Tramadol met 14 -437;Tramadol met 18 -455;Tramadol met 16 -439;Tramadol met 27 -615;Tramadol met 22 -519;Tramadol met 10 -343;Tramadol met 25 -569;Tramadol met 21 -497;Tramadol met 15 -438;Tramadol met 17 -440;Tramadol met 29 -618;Tramadol met 28 -616;Tramadol met 23 -520;Tramadol met 19 -456;Tramadol TP 32;Tramadol TP 30;Tramadol TP 31","371977-05-8",{"$error":"#N/A"},"Oc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C=O",false,"norman","DRPHRVQSSOSILI-UHFFFAOYSA-N","InChI=1S/C13H16O3/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8-9,11,15-16H,1-2,4,7H2","O=CC1CCCCC1(O)c1cccc(c1)O","DRPHRVQSSOSILI-YPMHNXCESA-N","InChI=1S/C13H16O3/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8-9,11,15-16H,1-2,4,7H2/t11-,13+/m1/s1","O=C[C@H]1CCCC[C@]1(O)c1cccc(c1)O","C13H16O3",0,"220.109944372","221.117220824","243.099165452","238.14376993","219.10266792",279.123797288,2.281,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100922",{"$error":"#N/A"},"2,5-dibutoxy-4-(pyrrolidinyl)benzenediazonium tetrachlorozincate (2:1)",{"$error":"#N/A"},"67828-49-3",{"$error":"#N/A"},"[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].CCCCOc1cc(N2CCCC2)c(OCCCC)cc1[N+]#N.CCCCOc3cc(N4CCCC4)c(OCCCC)cc3[N+]#N",true,"reach_annex_iii","DSANQJQJQDGPHR-UHFFFAOYSA-N","InChI=1S/C18H28N3O2/c1-3-5-11-22-17-14-16(21-9-7-8-10-21)18(13-15(17)20-19)23-12-6-4-2/h13-14H,3-12H2,1-2H3/q+1","CCCCOc1cc(N2CCCC2)c(cc1[N+]#N)OCCCC","DSANQJQJQDGPHR-UHFFFAOYSA-N","InChI=1S/C18H28N3O2/c1-3-5-11-22-17-14-16(21-9-7-8-10-21)18(13-15(17)20-19)23-12-6-4-2/h13-14H,3-12H2,1-2H3/q+1","CCCCOc1cc(N2CCCC2)c(cc1[N+]#N)OCCCC","C18H28N3O2",1,"318.218152166","319.225428618","341.207373246","336.251977724","317.210875714",377.232005082,4.899,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8097",{"$error":"#N/A"},"1,3-Propanediol, 2-butyl-2-ethyl-","2-butyl-2-ethylpropanediol;BUTYL ETHYL PROPANEDIOL;2-Butyl-2-ethyl-1,3-propanediol","115-84-4",{"$error":"#N/A"},"CCCCC(CC)(CO)CO",false,"kemimarket;stoffident;norman;cosing;cp_cat;oecd_hpv","DSKYSDCYIODJPC-UHFFFAOYSA-N","InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3","CCCCC(CO)(CO)CC","DSKYSDCYIODJPC-UHFFFAOYSA-N","InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3","CCCCC(CO)(CO)CC","C9H20O2",0,"160.14632988","161.153606332","183.13555096","178.180155438","159.139053428",219.160182796,2.118,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"skin conditioner = 3","diol = 1; humectant = 1; skinconditioning = 1","paint = 7; manufacturing = 5; building_material = 3; plastics = 3; adhesive = 2; binding = 1; chemical = 1; child_use = 1; consumer_use = 1; consumer_use_ACToRUseDB = 1; detected = 1; food_contact = 1; industrial_manufacturing_ACToRUseDB = 1; machines = 1; pesticide = 1; process_regulator = 1; raw_material = 1; rubber = 1","SPIN detpcat = 5; ACToR Assays and Lists = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 3; SPIN UC62 = 3; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; SPIN NACE = 1"]
["22669","62892","prasugrel","Prasugrel;Prasugrel hydrochloride","150322-43-3","389574-19-0","CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C1CC1)c1ccccc1F;[H+].[Cl-].CC(=O)Oc1sc2CCN(Cc2c1)C(C(=O)C3CC3)c4ccccc4F",false,"norman;cp_cat","DTGLZDAWLRGWQN-UHFFFAOYSA-N","InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3","CC(=O)Oc1sc2c(c1)CN(CC2)C(c1ccccc1F)C(=O)C1CC1","DTGLZDAWLRGWQN-UHFFFAOYSA-N","InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3","CC(=O)Oc1sc2c(c1)CN(CC2)C(c1ccccc1F)C(=O)C1CC1","C20H20F1N1O3S1",0,"373.11479244","374.122068892","396.10401352","391.148617998","372.107515988",432.128645356,2.198,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112584","112585","Chloramben-methyl","Methyl chloramben","7286-84-2",{"$error":"#N/A"},"COC(=O)C1=CC(Cl)=CC(N)=C1Cl;COC(=O)c1cc(Cl)cc(N)c1Cl",false,"nemilist;cp_cat","DTSSCQVCVYZGSI-UHFFFAOYSA-N","InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3","COC(=O)c1cc(Cl)cc(c1Cl)N","DTSSCQVCVYZGSI-UHFFFAOYSA-N","InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3","COC(=O)c1cc(Cl)cc(c1Cl)N","C8H7Cl2N1O2",0,"218.985383894","219.992660346","241.974604974","237.019209452","217.978107442",277.99923681,2.385,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 7; ground_water_contaminant = 3; detected = 1; drinking_water_contaminant = 1; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 8; ACToR UseDB = 1"]
["97845",{"$error":"#N/A"},"6-Methylene-2,10,10-trimethyl-1-oxaspiro[4.5]dec-7-ene",{"$error":"#N/A"},"65416-59-3",{"$error":"#N/A"},"CC1CCC2(O1)C(=C)C=CCC2(C)C",false,"efsa;cp_cat","DUPDJVDPPBFBPL-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3","CC1CCC2(O1)C(=C)C=CCC2(C)C","DUPDJVDPPBFBPL-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3","CC1CCC2(O1)C(=C)C=CCC2(C)C","C13H20O1",0,"192.15141526","193.158691712","215.14063634","210.185240818","191.144138808",251.165268176,2.725,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["24195",{"$error":"#N/A"},"4-TERT-BUTYL-O-THIOCRESOL",{"$error":"#N/A"},"15570-10-2",{"$error":"#N/A"},"Cc1cc(ccc1S)C(C)(C)C",false,"cp_cat","DUZJXKYBSMFDIU-UHFFFAOYSA-N","InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3","Sc1ccc(cc1C)C(C)(C)C","DUZJXKYBSMFDIU-UHFFFAOYSA-N","InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3","Sc1ccc(cc1C)C(C)(C)C","C11H16S1",0,"180.097271242","181.104547694","203.086492322","198.1310968","179.08999479",239.111124158,4.443,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"food_contact = 2","ACToR Assays and Lists = 2"]
["84094","84095","Ethyl 3-hydroxy-3-phenylpropionate","Ethyl 3-hydroxy-3-phenylpropionate.;ethyl 3-hydroxy-3-phenylpropionate;ETHYL 3-HYDROXY-3-PHENYLPROPIONATE","5764-85-2",{"$error":"#N/A"},"CCOC(=O)CC(O)C1=CC=CC=C1;CCOC(=O)CC(O)c1ccccc1",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat","DVIBDQWVFHDBOP-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3","CCOC(=O)CC(c1ccccc1)O","DVIBDQWVFHDBOP-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3","CCOC(=O)CC(c1ccccc1)O","C11H14O3",0,"194.094294308","195.10157076","217.083515388","212.128119866","193.087017856",253.108147224,1.598,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","consumer_use = 2; fragrance = 2","ACToR Assays and Lists = 2"]
["141890","141891;141892;141893","Pyridaben","pyridaben;2-tert-Butyl-5-(4-tert-butylbenzylthio)-4-chloro-pyridazine-3(2H)-one","96489-71-3",{"$error":"#N/A"},"CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl;CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C;CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O;O=C1N(C(C)(C)C)N=CC(SCC2=CC=C(C(C)(C)C)C=C2)=C1Cl",false,"norman;reach_annex_iii;cp_cat;dntscreen;frenchlist;kemimarket;mzclouddb;normanct15;stoffident;tox21sl;toxcast;ujibade;t3db;efsa","DWFZBUWUXWZWKD-UHFFFAOYSA-N","InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3","O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C","DWFZBUWUXWZWKD-UHFFFAOYSA-N","InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3","O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C","C19H25Cl1N2O1S1",0,"364.13761188","365.144888332","387.12683296","382.171437438","363.130335428",423.151464796,6.364,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 50; food_residue = 22; agrochemical = 7; crop = 7; active_ingredient = 5; fruit = 4; food_additive = 2; flowers = 1; pesticide_ACToRUseDB = 1; pesticide_conventional = 1","ACToR Assays and Lists = 79; ACToR UseDB = 1"]
["30721",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"18184-75-3",{"$error":"#N/A"},"O=C1N(Cc2ccccc2)C(=O)c3ncccc13",false,"reach_annex_iii","DWUBVULEMQOCPO-UHFFFAOYSA-N","InChI=1S/C14H10N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2","O=C1c2ncccc2C(=O)N1Cc1ccccc1","DWUBVULEMQOCPO-UHFFFAOYSA-N","InChI=1S/C14H10N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2","O=C1c2ncccc2C(=O)N1Cc1ccccc1","C14H10N2O2",0,"238.07422758","239.081504032","261.06344866","256.108053138","237.066951128",297.088080496,1.681,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58994","58995","Tetrabutyl ethylidenebisphenol","2,2-ETHYLIDENEBIS(4,6-DI-TERT- BUTYLPHENOL);TETRABUTYL ETHYLIDENEBISPHENOL;2,2'-ethylidenebis[4,6-di-tert-butylphenol]","35958-30-6",{"$error":"#N/A"},"CC(C1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C;CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C",false,"kemimarket;cosing;reach_annex_iii;cp_cat","DXCHWXWXYPEZKM-UHFFFAOYSA-N","InChI=1S/C30H46O2/c1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13/h14-18,31-32H,1-13H3","CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C","DXCHWXWXYPEZKM-UHFFFAOYSA-N","InChI=1S/C30H46O2/c1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13/h14-18,31-32H,1-13H3","CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C","C30H46O2",0,"438.349780712","439.357057164","461.339001792","456.38360627","437.34250426",497.363633628,10.236,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 3; antioxidant = 1","antioxidant = 2; anitoxidant = 1; fragrance = 1","consumer_use = 5; food_contact = 4; plastics = 4; child_use = 3; manufacturing = 3; process_regulator = 3; building_material = 2; antioxidant = 1; chemical = 1; flooring = 1; fragrance = 1; furniture = 1; leather = 1; oxidant = 1; sports_equipment = 1; textile = 1; toys = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 12; ACToR Assays and Lists = 4; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3"]
["103090",{"$error":"#N/A"},"Disodium 3-[(4-amino-1-naphthyl)azo]naphthalene-1,5-disulphonate",{"$error":"#N/A"},"68201-75-2",{"$error":"#N/A"},"[Na+].[Na+].Nc1ccc(N=Nc2cc3c(cccc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)c4ccccc14",false,"reach_annex_iii","DYFZDSMRZQUCAY-UHFFFAOYSA-N","InChI=1S/C20H15N3O6S2/c21-17-8-9-18(14-5-2-1-4-13(14)17)23-22-12-10-16-15(20(11-12)31(27,28)29)6-3-7-19(16)30(24,25)26/h1-11H,21H2,(H,24,25,26)(H,27,28,29)","Nc1ccc(c2c1cccc2)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O","DYFZDSMRZQUCAY-UHFFFAOYSA-N","InChI=1S/C20H15N3O6S2/c21-17-8-9-18(14-5-2-1-4-13(14)17)23-22-12-10-16-15(20(11-12)31(27,28)29)6-3-7-19(16)30(24,25)26/h1-11H,21H2,(H,24,25,26)(H,27,28,29)","Nc1ccc(c2c1cccc2)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O","C20H15N3O6S2",0,"457.04022669","458.047503142","480.02944777","475.074052248","456.032950238",516.054079606,3.043,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62658","62659","2,4-Dimethyl-9H-xanthene","2,4-dimethyl-9H-xanthene","38731-84-9",{"$error":"#N/A"},"CC1=CC(C)=C2OC3=CC=CC=C3CC2=C1;Cc1cc(C)c2Oc3ccccc3Cc2c1",false,"kemimarket;reach_annex_iii","DYPXUDSNLBBKIG-UHFFFAOYSA-N","InChI=1S/C15H14O/c1-10-7-11(2)15-13(8-10)9-12-5-3-4-6-14(12)16-15/h3-8H,9H2,1-2H3","Cc1cc2Cc3ccccc3Oc2c(c1)C","DYPXUDSNLBBKIG-UHFFFAOYSA-N","InChI=1S/C15H14O/c1-10-7-11(2)15-13(8-10)9-12-5-3-4-6-14(12)16-15/h3-8H,9H2,1-2H3","Cc1cc2Cc3ccccc3Oc2c(c1)C","C15H14O1",0,"210.104465068","211.11174152","233.093686148","228.138290626","209.097188616",269.118317984,3.899,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3995",{"$error":"#N/A"},"3,7-Dimethyloct-6-en-1-yl formate","CITRONELLYL FORMATE;Citronellyl Methanoate.;citronellyl formate","105-85-1",{"$error":"#N/A"},"CC(CCOC=O)CCC=C(C)C",false,"eucosmetics;kemimarket;norman;cosing;cp_cat","DZNVIZQPWLDQHI-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3","O=COCCC(CCC=C(C)C)C","DZNVIZQPWLDQHI-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3","O=COCCC(CCC=C(C)C)C","C11H20O2",0,"184.14632988","185.153606332","207.13555096","202.180155438","183.139053428",243.160182796,3.79,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 40","flavorant = 20; fragrance = 20","cleaning_washing = 12; fragrance = 6; paint = 6; consumer_use = 4; food_additive = 4; food_contact = 4; construction = 2; flavor = 2; flooring = 2; food_additive_ACToRUseDB = 2; fragrance_ACToRUseDB = 2; industrial = 2; industrial_manufacturing_ACToRUseDB = 2","SPIN detpcat = 12; ACToR Assays and Lists = 10; ACToR UseDB = 6; SPIN UC62 = 6; SPIN Industrial sector = 4; SPIN NACE = 2"]
["114648",{"$error":"#N/A"},"prostaglandin F1",{"$error":"#N/A"},"745-62-0",{"$error":"#N/A"},"CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O",false,"cp_cat","DZUXGQBLFALXCR-UHFFFAOYSA-N","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)","CCCCCC(C=CC1C(O)CC(C1CCCCCCC(=O)O)O)O","DZUXGQBLFALXCR-CDIPTNKSSA-N","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1","CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O","C20H36O5",0,"356.256274252","357.263550704","379.245495332","374.29009981","355.2489978",415.270127168,3.719,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87203","87204","Benzamide, o-propoxy-","o-propoxybenzamide","59643-84-4",{"$error":"#N/A"},"CCCOC1=CC=CC=C1C(N)=O;CCCOc1ccccc1C(N)=O",false,"kemimarket;reach_annex_iii","FAVIQMSTEFBUJX-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H2,11,12)","CCCOc1ccccc1C(=O)N","FAVIQMSTEFBUJX-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H2,11,12)","CCCOc1ccccc1C(=O)N","C10H13N1O2",0,"179.094628666","180.101905118","202.083849746","197.128454224","178.087352214",238.108481582,1.605,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5637","5638","[Name confidential or not available]","1-Propanaminium, 3-[(2-ethylhexyl)oxy]-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt","108797-85-9",{"$error":"#N/A"},"CCCCC(CC)COCC(O)C[N+](C)(C)CC(O)C[S]([O-])(=O)=O;CCCCC(CC)COCC(O)C[N+](C)(C)CC(O)CS([O-])(=O)=O",false,"reach_annex_iii;cp_cat;kemimarket","FAWBMRXIDCEGBG-UHFFFAOYSA-O","InChI=1S/C16H35NO6S/c1-5-7-8-14(6-2)11-23-12-15(18)9-17(3,4)10-16(19)13-24(20,21)22/h14-16,18-19H,5-13H2,1-4H3/p+1","CCCCC(COCC(C[N+](CC(CS(=O)(=O)O)O)(C)C)O)CC","FAWBMRXIDCEGBG-UHFFFAOYSA-O","InChI=1S/C16H35NO6S/c1-5-7-8-14(6-2)11-23-12-15(18)9-17(3,4)10-16(19)13-24(20,21)22/h14-16,18-19H,5-13H2,1-4H3/p+1","CCCCC(COCC(C[N+](CC(CS(=O)(=O)O)O)(C)C)O)CC","C16H36N1O6S1",1,"370.226333612","371.233610064","393.215554692","388.26015917","369.21905716",429.240186528,0.579999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123065","123073","1H-1,2,4-Triazole-1-ethanol, ?-[(2,4-dichlorophenyl)methylene]-?-(1,1-dimethylethyl)-, (?R,?E)-","Diniconazole-M;Diniconazole;(E)-beta-((Dichlorophenyl)methylen)-alpha-(1,1-dimethyl-ethyl)-1H-1,2,4-triazol-1-ethanol;1H-1,2,4-Triazole-1-ethanol, ?-[(2,4-dichlorophenyl)methylene]-?-(1,1-dimethylethyl)-, (?E)-","83657-18-5","83657-24-3","CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O;CC(C)(C)C(O)C(=CC1=C(Cl)C=C(Cl)C=C1)N1C=NC=N1",false,"efsa;t3db","FBOUIAKEJMZPQG-UHFFFAOYSA-N","InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3","Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1","FBOUIAKEJMZPQG-UHFFFAOYSA-N","InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3","Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1","C15H17Cl2N3O1",0,"325.074867614","326.082144066","348.064088694","343.108693172","324.067591162",384.08872053,3.909,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93178","93179","4,6-Dichloropyrimidine methyl sulphide","4,6-dichloropyrimidine methyl sulphide","6299-25-8",{"$error":"#N/A"},"CSC1=NC(Cl)=CC(Cl)=N1;CSc1nc(Cl)cc(Cl)n1",false,"kemimarket;reach_annex_iii","FCMLONIWOAGZJX-UHFFFAOYSA-N","InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3","CSc1nc(Cl)cc(n1)Cl","FCMLONIWOAGZJX-UHFFFAOYSA-N","InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3","CSc1nc(Cl)cc(n1)Cl","C5H4Cl2N2S1",0,"193.947224298","194.95450075","216.936445378","211.981049856","192.939947846",252.961077214,1.982,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60382",{"$error":"#N/A"},"Sophamide",{"$error":"#N/A"},"37032-15-8",{"$error":"#N/A"},"COCNC(=O)CS[P](=S)(OC)OC",false,"cp_cat","FCUBTKFQDYNIIC-UHFFFAOYSA-N","InChI=1S/C6H14NO4PS2/c1-9-5-7-6(8)4-14-12(13,10-2)11-3/h4-5H2,1-3H3,(H,7,8)","COCNC(=O)CSP(=S)(OC)OC","FCUBTKFQDYNIIC-UHFFFAOYSA-N","InChI=1S/C6H14NO4PS2/c1-9-5-7-6(8)4-14-12(13,10-2)11-3/h4-5H2,1-3H3,(H,7,8)","COCNC(=O)CSP(=S)(OC)OC","C6H14N1O4P1S2",0,"259.010185888","260.01746234","281.999406968","277.044011446","258.002909436",318.024038804,0.846,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 2; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["28734",{"$error":"#N/A"},"3-Cyclohexene-1-carboxaldehyde, 2,2,4-trimethyl-",{"$error":"#N/A"},"1726-47-2",{"$error":"#N/A"},"CC1=CC(C)(C)C(CC1)C=O",false,"cp_cat","FDSNFOIVNIUNDP-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3","O=CC1CCC(=CC1(C)C)C","FDSNFOIVNIUNDP-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3","O=CC1CCC(=CC1(C)C)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.709,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["58592",{"$error":"#N/A"},"Valerenic acid",{"$error":"#N/A"},"3569-10-6",{"$error":"#N/A"},"C[C@@H]1CC[C@@H](\\C=C(/C)C(O)=O)C2=C(C)CC[C@H]12",false,"tox21sl","FEBNTWHYQKGEIQ-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)","CC1CCC(C2=C(CCC12)C)C=C(C(=O)O)C","FEBNTWHYQKGEIQ-SUKRRCERSA-N","InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1","C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)O)\\C","C15H22O2",0,"234.161979944","235.169256396","257.151201024","252.195805502","233.154703492",293.17583286,4.106,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33725","33726","Nicotinic acid, 2-ester with 2,4'-dihydroxy-3'-methoxyacetophenone","2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl nicotinate","19767-91-0",{"$error":"#N/A"},"COC1=C(O)C=CC(=C1)C(=O)COC(=O)C1=CN=CC=C1;COc1cc(ccc1O)C(=O)COC(=O)c2cccnc2",false,"kemimarket;reach_annex_iii","FELGAPTYPKHPJC-UHFFFAOYSA-N","InChI=1S/C15H13NO5/c1-20-14-7-10(4-5-12(14)17)13(18)9-21-15(19)11-3-2-6-16-8-11/h2-8,17H,9H2,1H3","COc1cc(ccc1O)C(=O)COC(=O)c1cccnc1","FELGAPTYPKHPJC-UHFFFAOYSA-N","InChI=1S/C15H13NO5/c1-20-14-7-10(4-5-12(14)17)13(18)9-21-15(19)11-3-2-6-16-8-11/h2-8,17H,9H2,1H3","COc1cc(ccc1O)C(=O)COC(=O)c1cccnc1","C15H13N1O5",0,"287.079372526","288.086648978","310.068593606","305.113198084","286.072096074",346.093225442,1.308,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18507",{"$error":"#N/A"},"5,5-Bis(4-pyridylmethyl)-5H-cyclopenta[2,1-b:3,4-b]dipyridine hydrate",{"$error":"#N/A"},"139781-09-2",{"$error":"#N/A"},"O.C(c1ccncc1)C2(Cc3cccnc3)c4cccnc4c5ncccc25",false,"cp_cat","FFISORTVPKVCNJ-UHFFFAOYSA-N","InChI=1S/C23H18N4/c1-4-18(16-25-9-1)15-23(14-17-7-12-24-13-8-17)19-5-2-10-26-21(19)22-20(23)6-3-11-27-22/h1-13,16H,14-15H2","c1ccc(cn1)CC1(Cc2ccncc2)c2cccnc2c2c1cccn2","FFISORTVPKVCNJ-UHFFFAOYSA-N","InChI=1S/C23H18N4/c1-4-18(16-25-9-1)15-23(14-17-7-12-24-13-8-17)19-5-2-10-26-21(19)22-20(23)6-3-11-27-22/h1-13,16H,14-15H2","c1ccc(cn1)CC1(Cc2ccncc2)c2cccnc2c2c1cccn2","C23H18N4",0,"350.153146616","351.160423068","373.142367696","368.186972174","349.145870164",409.166999532,2.89,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127787",{"$error":"#N/A"},"Trisodium 1,3,5-triazine-2,4,6-trisulphonate",{"$error":"#N/A"},"85391-96-4",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1nc(nc(n1)[S]([O-])(=O)=O)[S]([O-])(=O)=O",false,"reach_annex_iii","FFNXJNJCOZGLBM-UHFFFAOYSA-N","InChI=1S/C3H3N3O9S3/c7-16(8,9)1-4-2(17(10,11)12)6-3(5-1)18(13,14)15/h(H,7,8,9)(H,10,11,12)(H,13,14,15)","OS(=O)(=O)c1nc(nc(n1)S(=O)(=O)O)S(=O)(=O)O","FFNXJNJCOZGLBM-UHFFFAOYSA-N","InChI=1S/C3H3N3O9S3/c7-16(8,9)1-4-2(17(10,11)12)6-3(5-1)18(13,14)15/h(H,7,8,9)(H,10,11,12)(H,13,14,15)","OS(=O)(=O)c1nc(nc(n1)S(=O)(=O)O)S(=O)(=O)O","C3H3N3O9S3",0,"320.903140896","321.910417348","343.892361976","338.936966454","319.895864444",379.916993812,-5.052,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106640",{"$error":"#N/A"},"dimethylbis[(1-oxoneodecyl)oxy]stannane",{"$error":"#N/A"},"68928-76-7",{"$error":"#N/A"},"C[Sn](C)(|[O]C(=O)CCCCCC(C)(C)C)|[O]C(=O)CCCCCC(C)(C)C",false,"cp_cat","FGPCETMNRYMFJR-UHFFFAOYSA-L","InChI=1S/2C10H20O2.2CH3.Sn/c2*1-10(2,3)8-6-4-5-7-9(11)12;;;/h2*4-8H2,1-3H3,(H,11,12);2*1H3;/q;;;;+2/p-2","O=C(O[Sn](OC(=O)CCCCCC(C)(C)C)(C)C)CCCCCC(C)(C)C","FGPCETMNRYMFJR-UHFFFAOYSA-L","InChI=1S/2C10H20O2.2CH3.Sn/c2*1-10(2,3)8-6-4-5-7-9(11)12;;;/h2*4-8H2,1-3H3,(H,11,12);2*1H3;/q;;;;+2/p-2","O=C(O[Sn](OC(=O)CCCCCC(C)(C)C)(C)C)CCCCCC(C)(C)C","C22H44O4Sn1",0,"492.226154588","493.23343104","515.215375668","510.259980146","491.218878136",551.240007504,10.026," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64353","64354","3'-Acetyl-4'-hydroxybutyranilide","N-(3-acetyl-4-hydroxyphenyl)butyramide","40188-45-2",{"$error":"#N/A"},"CCCC(=O)NC1=CC(C(C)=O)=C(O)C=C1;CCCC(=O)Nc1ccc(O)c(c1)C(C)=O",false,"kemimarket;stoffident;norman;cp_cat","FGWZEOPEZISTTR-UHFFFAOYSA-N","InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)","CCCC(=O)Nc1ccc(c(c1)C(=O)C)O","FGWZEOPEZISTTR-UHFFFAOYSA-N","InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)","CCCC(=O)Nc1ccc(c(c1)C(=O)C)O","C12H15N1O3",0,"221.10519335","222.112469802","244.09441443","239.139018908","220.097916898",280.119046266,1.998,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["35827",{"$error":"#N/A"},"6-methyl-20-oxopregna-5,16-dien-3-ß-yl acetate",{"$error":"#N/A"},"20867-46-3",{"$error":"#N/A"},"CC(=O)OC1CCC2(C)C3CCC4(C)C(CC=C4C(C)=O)C3CC(=C2C1)C",false,"reach_annex_iii","FIFCOJHNNZMPQU-UHFFFAOYSA-N","InChI=1S/C24H34O3/c1-14-12-18-20-7-6-19(15(2)25)23(20,4)11-9-21(18)24(5)10-8-17(13-22(14)24)27-16(3)26/h6,17-18,20-21H,7-13H2,1-5H3","CC(=O)OC1CCC2(C(=C(C)CC3C2CCC2(C3CC=C2C(=O)C)C)C1)C","FIFCOJHNNZMPQU-UHFFFAOYSA-N","InChI=1S/C24H34O3/c1-14-12-18-20-7-6-19(15(2)25)23(20,4)11-9-21(18)24(5)10-8-17(13-22(14)24)27-16(3)26/h6,17-18,20-21H,7-13H2,1-5H3","CC(=O)OC1CCC2(C(=C(C)CC3C2CCC2(C3CC=C2C(=O)C)C)C1)C","C24H34O3",0,"370.250794948","371.2580714","393.240016028","388.284620506","369.243518496",429.264647864,5.106,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57180",{"$error":"#N/A"},"AMELUBANT",{"$error":"#N/A"},"346735-24-8",{"$error":"#N/A"},"CC.CCOC(=O)N=CNc1ccc(OCc2cccc(COc3ccc(cc3)C(C)(C)c4ccc(O)cc4)c2)cc1",true,"cp_cat","FIOJYYAEABAILP-UHFFFAOYSA-N","InChI=1S/C33H34N2O5/c1-4-38-32(37)35-23-34-28-12-18-31(19-13-28)40-22-25-7-5-6-24(20-25)21-39-30-16-10-27(11-17-30)33(2,3)26-8-14-29(36)15-9-26/h5-20,23,36H,4,21-22H2,1-3H3,(H,34,35,37)","CCOC(=O)N=CNc1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C","FIOJYYAEABAILP-UHFFFAOYSA-N","InChI=1S/C33H34N2O5/c1-4-38-32(37)35-23-34-28-12-18-31(19-13-28)40-22-25-7-5-6-24(20-25)21-39-30-16-10-27(11-17-30)33(2,3)26-8-14-29(36)15-9-26/h5-20,23,36H,4,21-22H2,1-3H3,(H,34,35,37)","CCOC(=O)N=CNc1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C","C33H34N2O5",0,"538.246772208","539.25404866","561.235993288","556.280597766","537.239495756",597.260625124,8.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["798",{"$error":"#N/A"},"2,3-Dihydroxypropyl 2-(hexadecanoylamino)ethyl hydrogen phosphate",{"$error":"#N/A"},"100575-09-5",{"$error":"#N/A"},"CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OCC(O)CO",false,"mzclouddb","FIXMIXZULLAMCB-UHFFFAOYSA-N","InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)","CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(OCC(CO)O)O","FIXMIXZULLAMCB-UHFFFAOYSA-N","InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)","CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(OCC(CO)O)O","C21H44N1O7P1",0,"453.285539248","454.2928157","476.274760328","471.319364806","452.278262796",512.299392164,4.56,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53083",{"$error":"#N/A"},"orotidine",{"$error":"#N/A"},"314-50-1",{"$error":"#N/A"},"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(=O)NC(=O)C=C2C(O)=O",false,"cp_cat","FKCRAVPPBFWEJD-UHFFFAOYSA-N","InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)","OCC1OC(C(C1O)O)n1c(=O)[nH]c(=O)cc1C(=O)O","FKCRAVPPBFWEJD-XVFCMESISA-N","InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1","OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)cc1C(=O)O","C10H12N2O8",0,"288.059365364","289.066641816","311.048586444","306.093190922","287.052088912",347.07321828,-1.717,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92643",{"$error":"#N/A"},"Sodium a-(3,5-dibromo-4-oxo-2,5-cyclohexadienylidene)-a-(3,5-dibromo-4-hydroxyphenyl)toluenesulphonate",{"$error":"#N/A"},"62625-28-9",{"$error":"#N/A"},"[Na+].Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S]([O-])(=O)=O",false,"reach_annex_iii","FKNLPHIFYDXHIC-UHFFFAOYSA-N","InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)","O=C1C(=CC(=C(c2ccccc2S(=O)(=O)O)c2cc(Br)c(c(c2)Br)O)C=C1Br)Br","FKNLPHIFYDXHIC-UHFFFAOYSA-N","InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)","O=C1C(=CC(=C(c2ccccc2S(=O)(=O)O)c2cc(Br)c(c(c2)Br)O)C=C1Br)Br","C19H10Br4O5S1",0,"665.69824575","666.705522202","688.68746683","683.732071308","664.690969298",724.712098666,5.436,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["145033",{"$error":"#N/A"},"(7-Amino-5-ethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"O=C(O)Cc1c(N)n2ncnc2nc1CC",false,"efsa","FLMGQFFLZHIWOW-UHFFFAOYSA-N","InChI=1S/C9H11N5O2/c1-2-6-5(3-7(15)16)8(10)14-9(13-6)11-4-12-14/h4H,2-3,10H2,1H3,(H,15,16)","CCc1nc2ncnn2c(c1CC(=O)O)N","FLMGQFFLZHIWOW-UHFFFAOYSA-N","InChI=1S/C9H11N5O2/c1-2-6-5(3-7(15)16)8(10)14-9(13-6)11-4-12-14/h4H,2-3,10H2,1H3,(H,15,16)","CCc1nc2ncnn2c(c1CC(=O)O)N","C9H11N5O2",0,"221.091274642","222.098551094","244.080495722","239.1251002","220.08399819",280.105127558,-0.412,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56941","58803;58804;58805","Calcium bis[2-butyl-3-(1,2-diphenylhydrazino)-3-oxopropionate]","bumadizone;Bumadizone","34461-73-9","3583-64-0","[Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c2ccccc2.CCCCC(C([O-])=O)C(=O)N(Nc3ccccc3)c4ccccc4;CCCCC(C(O)=O)C(=O)N(NC1=CC=CC=C1)C1=CC=CC=C1;CCCCC(C(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1",true,"reach_annex_iii;cp_cat;kemimarket;stoffident;norman","FLWFHHFTIRLFPV-UHFFFAOYSA-N","InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)","CCCCC(C(=O)N(c1ccccc1)Nc1ccccc1)C(=O)O","FLWFHHFTIRLFPV-UHFFFAOYSA-N","InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)","CCCCC(C(=O)N(c1ccccc1)Nc1ccccc1)C(=O)O","C19H22N2O3",0,"326.163042584","327.170319036","349.152263664","344.196868142","325.155766132",385.1768955,4.814,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"colorant = 5","colorant = 5","drug = 3; colorant_ACToRUseDB = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 2"]
["139580",{"$error":"#N/A"},"5-[(2-isocyanatocyclohexyl)methyl]-o-tolyl isocyanate",{"$error":"#N/A"},"94166-78-6",{"$error":"#N/A"},"Cc1ccc(CC2CCCCC2N=C=O)cc1N=C=O",false,"reach_annex_iii","FMDRDYRSPCQUOF-UHFFFAOYSA-N","InChI=1S/C16H18N2O2/c1-12-6-7-13(9-16(12)18-11-20)8-14-4-2-3-5-15(14)17-10-19/h6-7,9,14-15H,2-5,8H2,1H3","O=C=NC1CCCCC1Cc1ccc(c(c1)N=C=O)C","FMDRDYRSPCQUOF-UHFFFAOYSA-N","InChI=1S/C16H18N2O2/c1-12-6-7-13(9-16(12)18-11-20)8-14-4-2-3-5-15(14)17-10-19/h6-7,9,14-15H,2-5,8H2,1H3","O=C=NC1CCCCC1Cc1ccc(c(c1)N=C=O)C","C16H18N2O2",0,"270.136827836","271.144104288","293.126048916","288.170653394","269.129551384",329.150680752,6.68,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42416",{"$error":"#N/A"},"Benzenesulfonic acid, 4-[4,5-dihydro-4-[3-[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]-2-propenylidene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-","p-[4,5-dihydro-4-[3-[5-hydroxy-3-methyl-1-(4-sulphophenyl)-1H-pyrazol-4-yl]allylidene]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid","24704-54-9",{"$error":"#N/A"},"CC1=NN(C(=O)C1=CC=CC1=C(O)N(N=C1C)C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O",false,"kemimarket","FNDCLGUEMQQMSV-UHFFFAOYSA-N","InChI=1S/C23H20N4O8S2/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35/h3-13,28H,1-2H3,(H,30,31,32)(H,33,34,35)","CC1=NN(C(=O)C1=CC=Cc1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O","FNDCLGUEMQQMSV-UHFFFAOYSA-N","InChI=1S/C23H20N4O8S2/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35/h3-13,28H,1-2H3,(H,30,31,32)(H,33,34,35)","CC1=NN(C(=O)C1=CC=Cc1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O","C23H20N4O8S2",0,"544.0722551","545.079531552","567.06147618","562.106080658","543.064978648",603.086108016,1.8,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101457","101458","Propanenitrile, 3-[[4-[(4-nitrophenyl)azo]phenyl][2-(1-oxopropoxy)ethyl]amino]-","2-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)azo]anilino]ethyl propionate","67923-47-1",{"$error":"#N/A"},"CCC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[N+]([O-])=O;CCC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc2ccc(cc2)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","FNYGFJSSCAOWLI-UHFFFAOYSA-N","InChI=1S/C20H21N5O4/c1-2-20(26)29-15-14-24(13-3-12-21)18-8-4-16(5-9-18)22-23-17-6-10-19(11-7-17)25(27)28/h4-11H,2-3,13-15H2,1H3","N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CCOC(=O)CC","FNYGFJSSCAOWLI-UHFFFAOYSA-N","InChI=1S/C20H21N5O4/c1-2-20(26)29-15-14-24(13-3-12-21)18-8-4-16(5-9-18)22-23-17-6-10-19(11-7-17)25(27)28/h4-11H,2-3,13-15H2,1H3","N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CCOC(=O)CC","C20H21N5O4",0,"395.159354202","396.166630654","418.148575282","413.19317976","394.15207775",454.173207118,4.176,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136575",{"$error":"#N/A"},"Furfuryl 3-mercapto-2-methylpropionate",{"$error":"#N/A"},"93859-18-8",{"$error":"#N/A"},"CC(CS)C(=O)OCc1occc1",false,"reach_annex_iii","FOOVFONKSXVRGG-UHFFFAOYSA-N","InChI=1S/C9H12O3S/c1-7(6-13)9(10)12-5-8-3-2-4-11-8/h2-4,7,13H,5-6H2,1H3","SCC(C(=O)OCc1ccco1)C","FOOVFONKSXVRGG-UHFFFAOYSA-N","InChI=1S/C9H12O3S/c1-7(6-13)9(10)12-5-8-3-2-4-11-8/h2-4,7,13H,5-6H2,1H3","SCC(C(=O)OCc1ccco1)C","C9H12O3S1",0,"200.050714974","201.057991426","223.039936054","218.084540532","199.043438522",259.06456789,1.443,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6222",{"$error":"#N/A"},"Idremcinal",{"$error":"#N/A"},"110480-13-2",{"$error":"#N/A"},"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C(C)C)[C@@]4(C)CC(=C(O4)[C@H](C)[C@@H](O)[C@]1(C)O)C",false,"cp_cat","FPBKIOZMKHHNLL-UHFFFAOYSA-N","InChI=1S/C39H69NO12/c1-15-27-39(12,45)32(42)22(6)30-20(4)17-38(11,52-30)34(51-36-29(41)26(16-21(5)47-36)40(13)19(2)3)23(7)31(24(8)35(44)49-27)50-28-18-37(10,46-14)33(43)25(9)48-28/h19,21-29,31-34,36,41-43,45H,15-18H2,1-14H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(C2(OC(=C(C)C2)C(C(C1(C)O)O)C)C)OC1OC(C)CC(C1O)N(C(C)C)C","FPBKIOZMKHHNLL-CBUZSSJJSA-N","InChI=1S/C39H69NO12/c1-15-27-39(12,45)32(42)22(6)30-20(4)17-38(11,52-30)34(51-36-29(41)26(16-21(5)47-36)40(13)19(2)3)23(7)31(24(8)35(44)49-27)50-28-18-37(10,46-14)33(43)25(9)48-28/h19,21-29,31-34,36,41-43,45H,15-18H2,1-14H3/t21-,22+,23+,24-,25+,26+,27-,28+,29-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(OC(=C(C)C2)[C@@H]([C@H]([C@]1(C)O)O)C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C(C)C)C","C39H69N1O12",0,"743.481976658","744.48925311","766.471197738","761.515802216","742.474700206",802.495829574,2.911,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["8158","68135","N-(benzyloxycarbonyl)-L-methionine","N-benzyloxycarbonyl-DL-methionine","1152-62-1","4434-61-1","CSCCC(NC(=O)OCc1ccccc1)C(O)=O",false,"reach_annex_iii","FPKHNNQXKZMOJJ-UHFFFAOYSA-N","InChI=1S/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)","CSCCC(C(=O)O)NC(=O)OCc1ccccc1","FPKHNNQXKZMOJJ-UHFFFAOYSA-N","InChI=1S/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)","CSCCC(C(=O)O)NC(=O)OCc1ccccc1","C13H17N1O4S1",0,"283.087828764","284.095105216","306.077049844","301.121654322","282.080552312",342.10168168,2.47,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40933","40934;75117","Ethanedione, diphenyl-, dioxime","Diphenylethanedione dioxime;(E,E)-diphenylethanedione dioxime","23873-81-6","522-34-9","ON=C(C(=NO)C1=CC=CC=C1)C1=CC=CC=C1;ONC(/c1ccccc1)=C(N=O)\\c2ccccc2",false,"kemimarket;reach_annex_iii","FQJUCBVJQFBGBI-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,13-14H","O=NC(C(c1ccccc1)N=O)c1ccccc1","FQJUCBVJQFBGBI-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,13-14H","O=NC(C(c1ccccc1)N=O)c1ccccc1","C14H12N2O2",0,"240.089877644","241.097154096","263.079098724","258.123703202","239.082601192",299.10373056,2.6,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72336",{"$error":"#N/A"},"Cicutoxin",{"$error":"#N/A"},"505-75-9",{"$error":"#N/A"},"CCCC(O)C=CC=CC=CC#CC#CCCCO",false,"t3db","FQVNSJQTSOVRKZ-UHFFFAOYSA-N","InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3","CCCC(C=CC=CC=CC#CC#CCCCO)O","FQVNSJQTSOVRKZ-UHFFFAOYSA-N","InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3","CCCC(C=CC=CC=CC#CC#CCCCO)O","C17H22O2",0,"258.161979944","259.169256396","281.151201024","276.195805502","257.154703492",317.17583286,3.739,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9772","9773","Quinoline, 1,2,3,4-tetrahydro-6-methoxy-","Methyl 1,2,3,4-tetrahydro-6-quinolyl ether","120-15-0",{"$error":"#N/A"},"COC1=CC=C2NCCCC2=C1;COc1ccc2NCCCc2c1",false,"kemimarket;reach_annex_iii","FRXSZNDVFUDTIR-UHFFFAOYSA-N","InChI=1S/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3","COc1ccc2c(c1)CCCN2","FRXSZNDVFUDTIR-UHFFFAOYSA-N","InChI=1S/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3","COc1ccc2c(c1)CCCN2","C10H13N1O1",0,"163.099714046","164.106990498","186.088935126","181.133539604","162.092437594",222.113566962,1.787,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28906",{"$error":"#N/A"},"Dodecyl(dimethyl)(naphthylmethyl)ammonium chloride",{"$error":"#N/A"},"1733-96-6",{"$error":"#N/A"},"[Cl-].CCCCCCCCCCCC[N+](C)(C)Cc1cccc2ccccc12",false,"reach_annex_iii","FSIALNWCGBLSCY-UHFFFAOYSA-N","InChI=1S/C25H40N/c1-4-5-6-7-8-9-10-11-12-15-21-26(2,3)22-24-19-16-18-23-17-13-14-20-25(23)24/h13-14,16-20H,4-12,15,21-22H2,1-3H3/q+1","CCCCCCCCCCCC[N+](Cc1cccc2c1cccc2)(C)C","FSIALNWCGBLSCY-UHFFFAOYSA-N","InChI=1S/C25H40N/c1-4-5-6-7-8-9-10-11-12-15-21-26(2,3)22-24-19-16-18-23-17-13-14-20-25(23)24/h13-14,16-20H,4-12,15,21-22H2,1-3H3/q+1","CCCCCCCCCCCC[N+](Cc1cccc2c1cccc2)(C)C","C25H40N1",1,"354.31607529","355.323351742","377.30529637","372.349900848","353.308798838",413.329928206,8.75,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63104",{"$error":"#N/A"},"3-Pentenol-1","[Name confidential or not available];3-Penten-1-ol","39161-19-8",{"$error":"#N/A"},"CC=CCCO",false,"efsa","FSUXYWPILZJGCC-UHFFFAOYSA-N","InChI=1S/C5H10O/c1-2-3-4-5-6/h2-3,6H,4-5H2,1H3","CC=CCCO","FSUXYWPILZJGCC-UHFFFAOYSA-N","InChI=1S/C5H10O/c1-2-3-4-5-6/h2-3,6H,4-5H2,1H3","CC=CCCO","C5H10O1",0,"86.07316494","87.080441392","109.06238602","104.106990498","85.065888488",145.087017856,1.009,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35147","35148;35149;35150;35151","Benzo(b)fluoranthene","Benzo[b]fluoranthene;Benz[e]acephenanthrylen;benzo[e]acephenanthrylene;benzo[b]fluoranthene;Benzo[e]acephenanthrylene","205-99-2",{"$error":"#N/A"},"C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC=CC4=CC2=C13;C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC=CC2=C13;C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1;c1ccc-2c(c1)-c1cccc3c1c-2cc1ccccc31;c1ccc2c(c1)cc3c4ccccc4c5cccc2c35",false,"dntscreen;heromap;iris;nemilist;nioshicsc;nistsrm2585;oehha;pprtvweb;stoffident;tox21sl;toxcast;t3db;efsa;norman;reach_annex_iii;cp_cat;tedx2","FTOVXSOBNPWTSH-UHFFFAOYSA-N","InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H","c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3","FTOVXSOBNPWTSH-UHFFFAOYSA-N","InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H","c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3","C20H12",0,"252.093900384","253.101176836","275.083121464","270.127725942","251.086623932",311.1077533,6.412,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 6; impregnation = 5; automotive = 4; paint = 4; metals = 3; pesticide = 3; wood = 3; adhesive = 2; boats = 2; building_construction = 2; building_material = 2; cosmetics = 2; personal_care = 2; prohibited_ASEAN = 2; agricultural = 1; automotive_care = 1; cigarettes = 1; construction = 1; consumer_use_ACToRUseDB = 1; fragrance = 1; industrial_manufacturing_ACToRUseDB = 1; leather = 1; lubricant = 1; machines = 1; paper = 1; pesticide_ACToRUseDB = 1; photographic = 1; polyaromatic_hydrocarbon_pah = 1; preservatives = 1; textile = 1","ACToR Assays and Lists = 8; SPIN NACE = 8; SPIN UC62 = 8; SPIN detpcat = 5; ACToR UseDB = 3; SPIN Industrial sector = 2; Human Toxome Project (HTP) = 1; Retail Product Categories/Walmart = 1"]
["71200",{"$error":"#N/A"},"1-(2-aminoethyl)-2-methyl-5-nitroimidazole dihydrochloride",{"$error":"#N/A"},"49575-10-2",{"$error":"#N/A"},"[H+].[H+].O.[Cl-].[Cl-].Cc1ncc(n1CCN)[N+]([O-])=O",false,"reach_annex_iii","FTZVRGDRIAPBKO-UHFFFAOYSA-N","InChI=1S/C6H10N4O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3,7H2,1H3","NCCn1c(C)ncc1[N+](=O)[O-]","FTZVRGDRIAPBKO-UHFFFAOYSA-N","InChI=1S/C6H10N4O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3,7H2,1H3","NCCn1c(C)ncc1[N+](=O)[O-]","C6H10N4O2",0,"170.0803756","171.087652052","193.06959668","188.114201158","169.073099148",229.094228516,-0.21,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["19621",{"$error":"#N/A"},"dipotassium tetracyanoniccolate","Nickel potassium cyanide","14220-17-8",{"$error":"#N/A"},"[K+].[K+].[Ni--](|[C]#N)(|[C]#N)(|[C]#N)|[C]#N",false,"cp_cat","FUWOSUXMFKRUSS-UHFFFAOYSA-N","InChI=1S/4CN.Ni/c4*1-2;/q;;;;-2","N#C[Ni-2](C#N)(C#N)C#N","FUWOSUXMFKRUSS-UHFFFAOYSA-N","InChI=1S/4CN.Ni/c4*1-2;/q;;;;-2","N#C[Ni-2](C#N)(C#N)C#N","C4N4Ni1",-2,"161.94763894","162.954915392","184.93686002","179.981464498",{"$error":"#N/A"},220.961491856,-0.944," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106264",{"$error":"#N/A"},"Hydroxydinonylbenzenesulphonic acid",{"$error":"#N/A"},"68892-30-8",{"$error":"#N/A"},"CCCCCCCCCc1cc(cc(O)c1CCCCCCCCC)[S](O)(=O)=O",false,"reach_annex_iii","FVFVACHECMLJOJ-UHFFFAOYSA-N","InChI=1S/C24H42O4S/c1-3-5-7-9-11-13-15-17-21-19-22(29(26,27)28)20-24(25)23(21)18-16-14-12-10-8-6-4-2/h19-20,25H,3-18H2,1-2H3,(H,26,27,28)","CCCCCCCCCc1c(CCCCCCCCC)cc(cc1O)S(=O)(=O)O","FVFVACHECMLJOJ-UHFFFAOYSA-N","InChI=1S/C24H42O4S/c1-3-5-7-9-11-13-15-17-21-19-22(29(26,27)28)20-24(25)23(21)18-16-14-12-10-8-6-4-2/h19-20,25H,3-18H2,1-2H3,(H,26,27,28)","CCCCCCCCCc1c(CCCCCCCCC)cc(cc1O)S(=O)(=O)O","C24H42O4S1",0,"426.280380554","427.287657006","449.269601634","444.314206112","425.273104102",485.29423347,9.767,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7913",{"$error":"#N/A"},"Methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate",{"$error":"#N/A"},"114462-77-0",{"$error":"#N/A"},"COC(=O)CC1=C(N=NN1C1=CC=C(Cl)C=C1)C(=O)OC",false,"mzclouddb","FVQVKYBLTAVZLW-UHFFFAOYSA-N","InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3","COC(=O)Cc1c(nnn1c1ccc(cc1)Cl)C(=O)OC","FVQVKYBLTAVZLW-UHFFFAOYSA-N","InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3","COC(=O)Cc1c(nnn1c1ccc(cc1)Cl)C(=O)OC","C13H12Cl1N3O4",0,"309.051633604","310.058910056","332.040854684","327.085459162","308.044357152",368.06548652,1.855,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3208",{"$error":"#N/A"},"ELNADIPINE",{"$error":"#N/A"},"103946-15-2",{"$error":"#N/A"},"CC(C)OC(=O)C1=C(C)N=C(C)C(/[C@@H]1c2cccc(Cl)c2Cl)=C\\3NN=CO3",false,"cp_cat","FWWKNAKWPANRNV-UHFFFAOYSA-N","InChI=1S/C19H19Cl2N3O3/c1-9(2)27-19(25)15-11(4)23-10(3)14(18-24-22-8-26-18)16(15)12-6-5-7-13(20)17(12)21/h5-7,9,16H,8H2,1-4H3","CC(OC(=O)C1=C(C)N=C(C(=C2N=NCO2)C1c1cccc(c1Cl)Cl)C)C","FWWKNAKWPANRNV-KXGFGANYSA-N","InChI=1S/C19H19Cl2N3O3/c1-9(2)27-19(25)15-11(4)23-10(3)14(18-24-22-8-26-18)16(15)12-6-5-7-13(20)17(12)21/h5-7,9,16H,8H2,1-4H3/b18-14+/t16-/m0/s1","CC(OC(=O)C1=C(C)N=C(/C(=C\\2/N=NCO2)/[C@@H]1c1cccc(c1Cl)Cl)C)C","C19H19Cl2N3O3",0,"407.080346918","408.08762337","430.069567998","425.114172476","406.073070466",466.094199834,4.857,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119067","119068","1-(2,6,6-Trimethyl-2-cyclohexenyl)hepta-1,6-dien-3-one.","1-(2,6,6-trimethyl-2-cyclohexen-1-yl)hepta-1,6-dien-3-one;ALLYL ALPHA-IONONE;Allyl Ionone;Allyl alpha-ionone","79-78-7",{"$error":"#N/A"},"CC1=CCCC(C)(C)C1\\C=C\\C(=O)CCC=C;O=C(CCC=C)/C=C/C(C(C)=CCC1)C1(C)C",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat;efsa","FXCYGAGBPZQRJE-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3","C=CCCC(=O)C=CC1C(=CCCC1(C)C)C","FXCYGAGBPZQRJE-ZHACJKMWSA-N","InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+","C=CCCC(=O)/C=C/C1C(=CCCC1(C)C)C","C16H24O1",0,"232.182715388","233.18999184","255.171936468","250.216540946","231.175438936",291.196568304,5.128,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 3","flavorant = 1; fragrance = 1; perfuming = 1","chemical = 2; cigarettes = 2; food_additive = 2; food_contact = 2; manufacturing = 2; consumer_use = 1; consumer_use_ACToRUseDB = 1; cosmetics = 1; drug = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1; inactive_ingredient = 1; industrial_manufacturing_ACToRUseDB = 1; personal_care = 1; raw_material = 1","ACToR Assays and Lists = 8; ACToR UseDB = 3; SPIN NACE = 2; SPIN detpcat = 1"]
["131964",{"$error":"#N/A"},"DEXTRIN","Dextrin;Dextrins","9004-53-9",{"$error":"#N/A"},"OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O",false,"norman;cosing;cp_cat;oecd_hpv","FYGDTMLNYKFZSV-UHFFFAOYSA-N","InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2","OCC1OC(OC2C(CO)OC(C(C2O)O)O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O","FYGDTMLNYKFZSV-MRCIVHHJSA-N","InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1","OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O","C18H32O16",0,"504.169034944","505.176311396","527.158256024","522.202860502","503.161758492",563.18288786,-5.629,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6811",{"$error":"#N/A"},"3-chlorooctane",{"$error":"#N/A"},"1117-79-9",{"$error":"#N/A"},"CCCCCC(Cl)CC",false,"reach_annex_iii","FYNJWLOOBINARS-UHFFFAOYSA-N","InChI=1S/C8H17Cl/c1-3-5-6-7-8(9)4-2/h8H,3-7H2,1-2H3","CCCCCC(CC)Cl","FYNJWLOOBINARS-UHFFFAOYSA-N","InChI=1S/C8H17Cl/c1-3-5-6-7-8(9)4-2/h8H,3-7H2,1-2H3","CCCCCC(CC)Cl","C8H17Cl1",0,"148.101878254","149.109154706","171.091099334","166.135703812","147.094601802",207.11573117,4.118,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46927",{"$error":"#N/A"},"Anthranil",{"$error":"#N/A"},"271-58-9",{"$error":"#N/A"},"O1C=C2C=CC=CC2=N1",false,"kemimarket","FZKCAHQKNJXICB-UHFFFAOYSA-N","InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H","c1ccc2c(c1)noc2","FZKCAHQKNJXICB-UHFFFAOYSA-N","InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H","c1ccc2c(c1)noc2","C7H5N1O1",0,"119.03711379","120.044390242","142.02633487","137.070939348","118.029837338",178.050966706,2.412,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51321",{"$error":"#N/A"},"8-hydroxy-7-iodoquinolinesulphonic acid",{"$error":"#N/A"},"30135-95-6",{"$error":"#N/A"},"Oc1c(I)ccc2ccc(nc12)[S](O)(=O)=O",false,"reach_annex_iii","FZTIYEMFMFVAMK-UHFFFAOYSA-N","InChI=1S/C9H6INO4S/c10-6-3-1-5-2-4-7(16(13,14)15)11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","Ic1ccc2c(c1O)nc(cc2)S(=O)(=O)O","FZTIYEMFMFVAMK-UHFFFAOYSA-N","InChI=1S/C9H6INO4S/c10-6-3-1-5-2-4-7(16(13,14)15)11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","Ic1ccc2c(c1O)nc(cc2)S(=O)(=O)O","C9H6I1N1O4S1",0,"350.906226412","351.913502864","373.895447492","368.94005197","349.89894996",409.920079328,1.47,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["23186","23187","Fluocortolone","fluocortolone","152-97-6",{"$error":"#N/A"},"[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C;C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO",false,"kemimarket;stoffident;swisspharma;norman;cp_cat","GAKMQHDJQHZUTJ-UHFFFAOYSA-N","InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3","OCC(=O)C1C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F","GAKMQHDJQHZUTJ-ULHLPKEOSA-N","InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1","OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F","C22H29F1O4",0,"376.204987608","377.21226406","399.194208688","394.238813166","375.197711156",435.218840524,2.398,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["72618",{"$error":"#N/A"},"S-(carboxymethyl)-D-cysteine","S-(Carboxymethyl)-D-cysteine","50698-76-5",{"$error":"#N/A"},"N[C@H](CSCC(O)=O)C(O)=O",false,"kemimarket;reach_annex_iii","GBFLZEXEOZUWRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","OC(=O)CSCC(C(=O)O)N","GBFLZEXEOZUWRN-GSVOUGTGSA-N","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1","OC(=O)CSC[C@H](C(=O)O)N","C5H9N1O4S1",0,"179.025228508","180.03250496","202.014449588","197.059054066","178.017952056",238.039081424,-3.094,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22306",{"$error":"#N/A"},"Cytochalasin B","7(S),20(R)-dihydroxy-16(R)-methyl-10-phenyl-24-oxa[14]cytochalasa-6(12),13(E),21(E)-triene-1,23-dione","14930-96-2",{"$error":"#N/A"},"CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)\\C=C\\C(O)CCCC(C)C\\C=C\\C2C(O)C1=C",false,"t3db","GBOGMAARMMDZGR-UHFFFAOYSA-N","InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)","CC1CCCC(O)C=CC(=O)OC23C(C=CC1)C(O)C(=C)C(C3C(NC2=O)Cc1ccccc1)C","GBOGMAARMMDZGR-UHFFFAOYSA-N","InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)","CC1CCCC(O)C=CC(=O)OC23C(C=CC1)C(O)C(=C)C(C3C(NC2=O)Cc1ccccc1)C\t|t:10,18|","C29H37N1O5",0,"479.267173294","480.274449746","502.256394374","497.300998852","478.259896842",538.28102621,4.145,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77307",{"$error":"#N/A"},"Silvex, triisopropanolamine salt",{"$error":"#N/A"},"53404-75-4",{"$error":"#N/A"},"CC(CO)[NH+](C(C)CO)C(C)CO.CC(Oc1cc(Cl)c(Cl)cc1Cl)C([O-])=O",true,"cp_cat","GCRPYRGGTDLAOS-UHFFFAOYSA-N","InChI=1S/C9H21NO3/c1-7(4-11)10(8(2)5-12)9(3)6-13/h7-9,11-13H,4-6H2,1-3H3","OCC(N(C(CO)C)C(CO)C)C","GCRPYRGGTDLAOS-UHFFFAOYSA-N","InChI=1S/C9H21NO3/c1-7(4-11)10(8(2)5-12)9(3)6-13/h7-9,11-13H,4-6H2,1-3H3","OCC(N(C(CO)C)C(CO)C)C","C9H21N1O3",0,"191.152143542","192.159419994","214.141364622","209.1859691","190.14486709",250.165996458,-0.684,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22188","22189","Phenylthiazolylthiourea","1-phenyl-3-(thiazol-2-yl)thiourea","14901-16-7",{"$error":"#N/A"},"S=C(NC1=NC=CS1)NC1=CC=CC=C1;S=C(Nc1ccccc1)Nc2sccn2",false,"kemimarket;reach_annex_iii","GCZZOZBWAZHCAN-UHFFFAOYSA-N","InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14)","S=C(Nc1nccs1)Nc1ccccc1","GCZZOZBWAZHCAN-UHFFFAOYSA-N","InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14)","S=C(Nc1nccs1)Nc1ccccc1","C10H9N3S2",0,"235.023788778","236.03106523","258.013009858","253.057614336","234.016512326",294.037641694,1.829,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63390",{"$error":"#N/A"},"2-fluorobenzonitrile",{"$error":"#N/A"},"394-47-8",{"$error":"#N/A"},"Fc1ccccc1C#N",false,"reach_annex_iii","GDHXJNRAJRCGMX-UHFFFAOYSA-N","InChI=1S/C7H4FN/c8-7-4-2-1-3-6(7)5-9/h1-4H","N#Cc1ccccc1F","GDHXJNRAJRCGMX-UHFFFAOYSA-N","InChI=1S/C7H4FN/c8-7-4-2-1-3-6(7)5-9/h1-4H","N#Cc1ccccc1F","C7H4F1N1",0,"121.032777338","122.04005379","144.021998418","139.066602896","120.025500886",180.046630254,1.906,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35696",{"$error":"#N/A"},"1-Tetradecanethiol","Tetradecane-1-thiol","2079-95-0",{"$error":"#N/A"},"CCCCCCCCCCCCCCS",false,"kemimarket;reach_annex_iii","GEKDEMKPCKTKEC-UHFFFAOYSA-N","InChI=1S/C14H30S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3","CCCCCCCCCCCCCCS","GEKDEMKPCKTKEC-UHFFFAOYSA-N","InChI=1S/C14H30S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3","CCCCCCCCCCCCCCS","C14H30S1",0,"230.20682169","231.214098142","253.19604277","248.240647248","229.199545238",289.220674606,7.922,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["809","74673;74674","1,3-dihydro-6-methylfuro[3,4-c]pyridin-7-ol hydrochloride","1,3-Dihydro-6-methylfuro(3,4-c)pyridin-7-ol;1,3-dihydro-6-methylfuro[3,4-c]pyridin-7-ol","1006-21-9","5196-20-3","[H+].[Cl-].Cc1ncc2COCc2c1O;CC1=NC=C2COCC2=C1O;Cc1ncc2COCc2c1O",false,"reach_annex_iii;kemimarket","GFEZPGADIMGWOH-UHFFFAOYSA-N","InChI=1S/C8H9NO2/c1-5-8(10)7-4-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3","Cc1ncc2c(c1O)COC2","GFEZPGADIMGWOH-UHFFFAOYSA-N","InChI=1S/C8H9NO2/c1-5-8(10)7-4-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3","Cc1ncc2c(c1O)COC2","C8H9N1O2",0,"151.063328538","152.07060499","174.052549618","169.097154096","150.056052086",210.077181454,0.0750000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41077",{"$error":"#N/A"},"2-Hexenoic acid, methyl ester","Methyl 2-hexenoate;Methyl hex-2-enoate","2396-77-2",{"$error":"#N/A"},"CCCC=CC(=O)OC",false,"kemimarket;efsa","GFUGBRNILVVWIE-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3","CCCC=CC(=O)OC","GFUGBRNILVVWIE-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3","CCCC=CC(=O)OC","C7H12O2",0,"128.083729624","129.091006076","151.072950704","146.117555182","127.076453172",187.09758254,2.09,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 1","fragrance = 1","food_contact = 2; food_additive = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["50831",{"$error":"#N/A"},"2,2'-(Phenylene)bis(5-phenyloxazole)","2,2'-(phenylene)bis[5-phenyloxazole]","29863-19-2",{"$error":"#N/A"},"O1C(=CN=C1C1=CC=CC=C1C1=NC=C(O1)C1=CC=CC=C1)C1=CC=CC=C1",false,"kemimarket","GGBOVJMCGIHGCG-UHFFFAOYSA-N","InChI=1S/C24H16N2O2/c1-3-9-17(10-4-1)21-15-25-23(27-21)19-13-7-8-14-20(19)24-26-16-22(28-24)18-11-5-2-6-12-18/h1-16H","c1ccc(c(c1)c1ncc(o1)c1ccccc1)c1ncc(o1)c1ccccc1","GGBOVJMCGIHGCG-UHFFFAOYSA-N","InChI=1S/C24H16N2O2/c1-3-9-17(10-4-1)21-15-25-23(27-21)19-13-7-8-14-20(19)24-26-16-22(28-24)18-11-5-2-6-12-18/h1-16H","c1ccc(c(c1)c1ncc(o1)c1ccccc1)c1ncc(o1)c1ccccc1","C24H16N2O2",0,"364.121177772","365.128454224","387.110398852","382.15500333","363.11390132",423.135030688,5.494,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33280","33281","1-(Diazomethyl)-4-nitrobenzene","1-(diazomethyl)-4-nitrobenzene","19479-80-2",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=C(C=[N+]=[N-])C=C1;[O-][N+](=O)c1ccc(cc1)C=[N+]=[N-]",false,"kemimarket;reach_annex_iii","GGJGSXAJZQUXLU-UHFFFAOYSA-N","InChI=1S/C7H6N3O2/c8-9-5-6-1-3-7(4-2-6)10(11)12/h1-5,8H/q+1","N=[N+]=Cc1ccc(cc1)[N+](=O)[O-]","GGJGSXAJZQUXLU-UHFFFAOYSA-N","InChI=1S/C7H6N3O2/c8-9-5-6-1-3-7(4-2-6)10(11)12/h1-5,8H/q+1","N=[N+]=Cc1ccc(cc1)[N+](=O)[O-]","C7H6N3O2",1,"164.046001462","165.053277914","187.035222542","182.07982702","163.03872501",223.059854378,2.416,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52984",{"$error":"#N/A"},"1-(Methylthio)ethane-1-thiol",{"$error":"#N/A"},"31331-53-0",{"$error":"#N/A"},"CC(S)SC",false,"efsa","GHIADNFHCKUPJL-UHFFFAOYSA-N","InChI=1S/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3","CSC(S)C","GHIADNFHCKUPJL-UHFFFAOYSA-N","InChI=1S/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3","CSC(S)C","C3H8S2",0,"108.006741716","109.014018168","130.995962796","126.040567274","106.999465264",167.020594632,1.857,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 4","flavorant = 4","flavor = 3; food_additive = 3; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["95237",{"$error":"#N/A"},"S-(2-aminoethyl)-L-cysteine dihydrochloride",{"$error":"#N/A"},"63905-31-7",{"$error":"#N/A"},"[Cl-].[Cl-].[NH3+]CCSCC([NH3+])C(O)=O",false,"reach_annex_iii","GHSJKUNUIHUPDF-UHFFFAOYSA-N","InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","NC(C(=O)O)CSCCN","GHSJKUNUIHUPDF-UHFFFAOYSA-N","InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","NC(C(=O)O)CSCCN","C5H12N2O2S1",0,"164.061948374","165.069224826","187.051169454","182.095773932","163.054671922",223.07580129,-3.052,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115405",{"$error":"#N/A"},"lithocholate 3-O-glucuronide",{"$error":"#N/A"},"75239-91-7",{"$error":"#N/A"},"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O",false,"cp_cat","GIQXKAXWRLHLDD-UHFFFAOYSA-N","InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)","OC(=O)CCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1OC(C(=O)O)C(C(C1O)O)O)C","GIQXKAXWRLHLDD-VOJQCDQYSA-N","InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1","OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C","C30H48O9",0,"552.329833116","553.337109568","575.319054196","570.363658674","551.322556664",611.343686032,7.312,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80137",{"$error":"#N/A"},"1,4-Dioxacyclohexadecane-5,16-dione","1,4-dioxacyclohexadecane-5,16-dione;ETHYLENE DODECANEDIOATE","54982-83-1",{"$error":"#N/A"},"O=C1CCCCCCCCCCC(=O)OCCO1",false,"eucosmetics;kemimarket;stoffident;norman;cosing;cp_cat","GJJSUPSPZIZYPM-UHFFFAOYSA-N","InChI=1S/C14H24O4/c15-13-9-7-5-3-1-2-4-6-8-10-14(16)18-12-11-17-13/h1-12H2","O=C1CCCCCCCCCCC(=O)OCCO1","GJJSUPSPZIZYPM-UHFFFAOYSA-N","InChI=1S/C14H24O4/c15-13-9-7-5-3-1-2-4-6-8-10-14(16)18-12-11-17-13/h1-12H2","O=C1CCCCCCCCCCC(=O)OCCO1","C14H24O4",0,"256.167459248","257.1747357","279.156680328","274.201284806","255.160182796",315.181312164,3.852,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 5","fragrance = 1; frangrance = 1; masking = 1; perfuming = 1; update = 1","manufacturing = 7; personal_care = 5; cleaning_washing = 4; chemical = 3; consumer_use = 3; fragrance = 3; cosmetics = 2; perfume = 2; plastics = 2; soap = 2; air_treatment = 1; child_use = 1; detergent = 1; dishwashing = 1; furniture = 1; industrial_manufacturing_ACToRUseDB = 1; laundry = 1; pesticide = 1; preservatives = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 9; SPIN Industrial sector = 4; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3; SPIN UC62 = 3; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 2; SPIN NACE = 2; ACToR Assays and Lists = 1; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["28822","28823","1-Methylfluorene","1-methylfluorene","1730-37-6",{"$error":"#N/A"},"CC1=CC=CC2=C1CC1=C2C=CC=C1;Cc1cccc2c1Cc3ccccc23",false,"kemimarket;nemilist;reach_annex_iii","GKEUODMJRFDLJY-UHFFFAOYSA-N","InChI=1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3","Cc1cccc2c1Cc1c2cccc1","GKEUODMJRFDLJY-UHFFFAOYSA-N","InChI=1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3","Cc1cccc2c1Cc1c2cccc1","C14H12",0,"180.093900384","181.101176836","203.083121464","198.127725942","179.086623932",239.1077533,4.343,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108185",{"$error":"#N/A"},"4-[(2-ethylhexyl)amino]-4-oxoisocrotonic acid",{"$error":"#N/A"},"6975-33-3",{"$error":"#N/A"},"CCCCC(CC)CNC(=O)\\C=C\\C(O)=O",false,"reach_annex_iii;cp_cat","GKRPTTYZZLGANE-UHFFFAOYSA-N","InChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)","CCCCC(CNC(=O)C=CC(=O)O)CC","GKRPTTYZZLGANE-BQYQJAHWSA-N","InChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)/b8-7+","CCCCC(CNC(=O)/C=C/C(=O)O)CC","C12H21N1O3",0,"227.152143542","228.159419994","250.141364622","245.1859691","226.14486709",286.165996458,2.728,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76811","76812","2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-","6-hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid","53188-07-1",{"$error":"#N/A"},"CC1=C(C)C2=C(CCC(C)(O2)C(O)=O)C(C)=C1O;Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O",false,"mzclouddb;reach_annex_iii;cp_cat","GLEVLJDDWXEYCO-UHFFFAOYSA-N","InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)","Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)O","GLEVLJDDWXEYCO-UHFFFAOYSA-N","InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)","Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)O","C14H18O4",0,"250.120509056","251.127785508","273.109730136","268.154334614","249.113232604",309.134361972,2.008,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"chemical = 1; industrial_manufacturing_ACToRUseDB = 1; laboratory = 1","ACToR UseDB = 1; SPIN UC62 = 1"]
["98403","98404","2,5-Dihydroxy-4-octadecylbenzenesulphonic acid","2,5-dihydroxy-4-octadecylbenzenesulphonic acid","6596-77-6",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCC1=CC(O)=C(C=C1O)S(O)(=O)=O;CCCCCCCCCCCCCCCCCCc1cc(O)c(cc1O)[S](O)(=O)=O",false,"kemimarket;reach_annex_iii","GMEWXTUITOHSIL-UHFFFAOYSA-N","InChI=1S/C24H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h19-20,25-26H,2-18H2,1H3,(H,27,28,29)","CCCCCCCCCCCCCCCCCCc1cc(O)c(cc1O)S(=O)(=O)O","GMEWXTUITOHSIL-UHFFFAOYSA-N","InChI=1S/C24H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h19-20,25-26H,2-18H2,1H3,(H,27,28,29)","CCCCCCCCCCCCCCCCCCc1cc(O)c(cc1O)S(=O)(=O)O","C24H42O5S1",0,"442.275295174","443.282571626","465.264516254","460.309120732","441.268018722",501.28914809,10.885,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136082","136327;136328","4-[2-(2-methoxyethoxy)ethoxy]benzene-1,3-diamine dihydrochloride","4-(2-(2-Methoxyethoxy)ethoxy)benzene-1,3-diamine;4-[2-(2-methoxyethoxy)ethoxy]benzene-1,3-diamine","93805-25-5","93841-27-1","[H+].[H+].[Cl-].[Cl-].COCCOCCOc1ccc(N)cc1N;COCCOCCOC1=C(N)C=C(N)C=C1;COCCOCCOc1ccc(N)cc1N",false,"reach_annex_iii;kemimarket","GMPUUJWLECIAGZ-UHFFFAOYSA-N","InChI=1S/C11H18N2O3/c1-14-4-5-15-6-7-16-11-3-2-9(12)8-10(11)13/h2-3,8H,4-7,12-13H2,1H3","COCCOCCOc1ccc(cc1N)N","GMPUUJWLECIAGZ-UHFFFAOYSA-N","InChI=1S/C11H18N2O3/c1-14-4-5-15-6-7-16-11-3-2-9(12)8-10(11)13/h2-3,8H,4-7,12-13H2,1H3","COCCOCCOc1ccc(cc1N)N","C11H18N2O3",0,"226.131742456","227.139018908","249.120963536","244.165568014","225.124466004",285.145595372,-0.0770000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137627",{"$error":"#N/A"},"[bis(2-hydroxypropyl)amino]-o-cresol",{"$error":"#N/A"},"93981-17-0",{"$error":"#N/A"},"CC(O)CN(CC(C)O)c1cccc(O)c1C",false,"reach_annex_iii","GNSQRKVWTFNFIY-UHFFFAOYSA-N","InChI=1S/C13H21NO3/c1-9(15)7-14(8-10(2)16)12-5-4-6-13(17)11(12)3/h4-6,9-10,15-17H,7-8H2,1-3H3","CC(CN(c1cccc(c1C)O)CC(O)C)O","GNSQRKVWTFNFIY-UHFFFAOYSA-N","InChI=1S/C13H21NO3/c1-9(15)7-14(8-10(2)16)12-5-4-6-13(17)11(12)3/h4-6,9-10,15-17H,7-8H2,1-3H3","CC(CN(c1cccc(c1C)O)CC(O)C)O","C13H21N1O3",0,"239.152143542","240.159419994","262.141364622","257.1859691","238.14486709",298.165996458,1.553,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76819","76820","Methocarbamol","methocarbamol","532-03-6",{"$error":"#N/A"},"COC1=CC=CC=C1OCC(O)COC(N)=O;COc1ccccc1OCC(O)COC(N)=O",false,"kemimarket;nemilist;stoffident;swisspharma;tox21sl;toxcast;norman;reach_annex_iii;cp_cat","GNXFOGHNGIVQEH-UHFFFAOYSA-N","InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)","COc1ccccc1OCC(COC(=O)N)O","GNXFOGHNGIVQEH-UHFFFAOYSA-N","InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)","COc1ccccc1OCC(COC(=O)N)O","C11H15N1O5",0,"241.09502259","242.102299042","264.08424367","259.128848148","240.087746138",300.108875506,0.0649999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 8; cosmetics = 2; detected = 2; drinking_water_contaminant = 2; personal_care = 2; prohibited_ASEAN = 2; active_ingredient = 1; discontinued = 1; drug_ACToRUseDB = 1; muscle_relaxant = 1; pesticide = 1","ACToR Assays and Lists = 10; ACToR UseDB = 1; Drugbank = 1"]
["56744","56745","[1,1'-Biphenyl]-4-methanol, .alpha.,.alpha.-dimethyl-","a,a-dimethyl[1,1'-biphenyl]-4-methanol","34352-74-4",{"$error":"#N/A"},"CC(C)(O)C1=CC=C(C=C1)C1=CC=CC=C1;CC(C)(O)c1ccc(cc1)c2ccccc2",false,"kemimarket;reach_annex_iii","GOKGIYHIVSGXDM-UHFFFAOYSA-N","InChI=1S/C15H16O/c1-15(2,16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,16H,1-2H3","CC(c1ccc(cc1)c1ccccc1)(O)C","GOKGIYHIVSGXDM-UHFFFAOYSA-N","InChI=1S/C15H16O/c1-15(2,16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,16H,1-2H3","CC(c1ccc(cc1)c1ccccc1)(O)C","C15H16O1",0,"212.120115132","213.127391584","235.109336212","230.15394069","211.11283868",271.133968048,3.787,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25385",{"$error":"#N/A"},"2-hydroxy-2-methylpropane-1,2,3-tricarboxylic acid","2-Hydroxy-2-methylpropane-1,2,3-tricarboxylic acid","1590-02-9",{"$error":"#N/A"},"CC(CC(O)=O)(CC(O)=O)C(O)=O",false,"kemimarket;reach_annex_iii","GPICKHDXBPTBLD-UHFFFAOYSA-N","InChI=1S/C7H10O6/c1-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)","OC(=O)C(CC(=O)O)(CC(=O)O)C","GPICKHDXBPTBLD-UHFFFAOYSA-N","InChI=1S/C7H10O6/c1-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)","OC(=O)C(CC(=O)O)(CC(=O)O)C","C7H10O6",0,"190.04773804","191.055014492","213.03695912","208.081563598","189.040461588",249.061590956,-1.099,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["94996","94997","2-((4-((4-Hydroxyphenyl)amino)phenyl)amino)benzoic acid","2-[[4-[(4-hydroxyphenyl)amino]phenyl]amino]benzoic acid","6379-19-7",{"$error":"#N/A"},"OC(=O)C1=CC=CC=C1NC1=CC=C(NC2=CC=C(O)C=C2)C=C1;OC(=O)c1ccccc1Nc2ccc(Nc3ccc(O)cc3)cc2",false,"kemimarket;reach_annex_iii","GPQHBELCRDGQQZ-UHFFFAOYSA-N","InChI=1S/C19H16N2O3/c22-16-11-9-14(10-12-16)20-13-5-7-15(8-6-13)21-18-4-2-1-3-17(18)19(23)24/h1-12,20-22H,(H,23,24)","Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1C(=O)O","GPQHBELCRDGQQZ-UHFFFAOYSA-N","InChI=1S/C19H16N2O3/c22-16-11-9-14(10-12-16)20-13-5-7-15(8-6-13)21-18-4-2-1-3-17(18)19(23)24/h1-12,20-22H,(H,23,24)","Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1C(=O)O","C19H16N2O3",0,"320.116092392","321.123368844","343.105313472","338.14991795","319.10881594",379.129945308,4.084,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21899",{"$error":"#N/A"},"chlorphoxim","Chlorphoxim","14816-20-7",{"$error":"#N/A"},"CCO[P](=S)(OCC)O/N=C(C#N)/c1ccccc1Cl",false,"reach_annex_iii;cp_cat","GQKRUMZWUHSLJF-UHFFFAOYSA-N","InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3","CCOP(=S)(ON=C(c1ccccc1Cl)C#N)OCC","GQKRUMZWUHSLJF-NTCAYCPXSA-N","InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+","CCOP(=S)(O/N=C(/c1ccccc1Cl)\\C#N)OCC","C12H14Cl1N2O3P1S1",0,"332.015127258","333.02240371","355.004348338","350.048952816","331.007850806",391.028980174,4.906,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99937",{"$error":"#N/A"},"2,6-dimethylocta-2,4,6-triene","ALLO-OCIMENE;2,6-Dimethylocta-2,4,6-triene.;2,6-Dimethylocta-2,4,6-triene;2,6-Dimethyl-2,4,6-octatriene","673-84-7",{"$error":"#N/A"},"CC=C(C)C=CC=C(C)C",false,"eucosmetics;kemimarket;tox21sl;toxcast","GQVMHMFBVWSSPF-UHFFFAOYSA-N","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3","CC=C(C=CC=C(C)C)C","GQVMHMFBVWSSPF-UHFFFAOYSA-N","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3","CC=C(C=CC=C(C)C)C","C10H16",0,"136.125200512","137.132476964","159.114421592","154.15902607","135.11792406",195.139053428,4.152,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 3","flavorant = 1; fragrance = 1; perfuming = 1","cleaning_washing = 2; consumer_use = 1; flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1; fragrance = 1; industrial_manufacturing_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 2; SPIN detpcat = 1; SPIN UC62 = 1"]
["118852","118853","Benzoic acid, 2-benzoylhydrazide","N'-benzoylbenzohydrazide","787-84-8",{"$error":"#N/A"},"O=C(NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1;O=C(NNC(=O)c1ccccc1)c2ccccc2",false,"kemimarket;reach_annex_iii","GRRIYLZJLGTQJX-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)","O=C(c1ccccc1)NNC(=O)c1ccccc1","GRRIYLZJLGTQJX-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)","O=C(c1ccccc1)NNC(=O)c1ccccc1","C14H12N2O2",0,"240.089877644","241.097154096","263.079098724","258.123703202","239.082601192",299.10373056,3.022,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141665",{"$error":"#N/A"},"Thiophene, 2-chloro-",{"$error":"#N/A"},"96-43-5",{"$error":"#N/A"},"ClC1=CC=CS1",false,"kemimarket","GSFNQBFZFXUTBN-UHFFFAOYSA-N","InChI=1S/C4H3ClS/c5-4-2-1-3-6-4/h1-3H","Clc1cccs1","GSFNQBFZFXUTBN-UHFFFAOYSA-N","InChI=1S/C4H3ClS/c5-4-2-1-3-6-4/h1-3H","Clc1cccs1","C4H3Cl1S1",0,"117.964398536","118.971674988","140.953619616","135.998224094","116.957122084",176.978251452,1.706,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2279","2280","Ethyl m-anisate",{"$error":"#N/A"},"10259-22-0",{"$error":"#N/A"},"CCOC(=O)C1=CC(OC)=CC=C1;CCOC(=O)c1cccc(OC)c1",false,"kemimarket;reach_annex_iii","GSQLMBQLTPEPHD-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3","CCOC(=O)c1cccc(c1)OC","GSQLMBQLTPEPHD-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3","CCOC(=O)c1cccc(c1)OC","C10H12O3",0,"180.078644244","181.085920696","203.067865324","198.112469802","179.071367792",239.09249716,2.296,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118464","118465","tris ( 2-ethylhexyl ) phosphate","Phosphoric acid, tris(2-ethylhexyl) ester;tris(2-ethylhexyl) phosphate;Tris(2-ethylhexyl) phosphate","78-42-2",{"$error":"#N/A"},"CCCCC(CC)CO[P](=O)(OCC(CC)CCCC)OCC(CC)CCCC;CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC",false,"cp_cat;oecd_hpv;tedx2;dntscreen;frenchlist;heromap;kemimarket;mzclouddb;nioshicsc;nistsrm2585;normanpri;pprtvweb;stoffident;tox21sl;toxcast;norman","GTVWRXDRKAHEAD-UHFFFAOYSA-N","InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3","CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC","GTVWRXDRKAHEAD-UHFFFAOYSA-N","InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3","CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC","C24H51O4P1",0,"434.352496602","435.359773054","457.341717682","452.38632216","433.34522015",493.366349518,9.372,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 21; plastics = 7; building_material = 6; lubricant = 5; pesticide = 5; building_construction = 4; adhesive = 3; agricultural = 3; chemical = 3; consumer_use = 3; flooring = 3; inert_ingredient = 3; machines = 3; paint = 3; rubber = 3; cleaning_washing = 2; flame_retardant = 2; raw_material = 2; surface_treatment = 2; agrochemical = 1; animal = 1; automotive_care = 1; construction = 1; consumer_use_ACToRUseDB = 1; crop = 1; dental = 1; detected = 1; export = 1; fertilizer = 1; filler = 1; food_contact = 1; heat_transferring = 1; hunting = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; metals = 1; personal_care = 1; process_regulator = 1; softener = 1; textile = 1; tools = 1; toothbrush = 1; walls = 1","SPIN NACE = 15; SPIN detpcat = 14; SPIN Industrial sector = 10; SPIN UC62 = 10; ACToR Assays and Lists = 6; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 5; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 4; ACToR UseDB = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; KemI = 1"]
["92929",{"$error":"#N/A"},"3-octadecylaminopropiononitrile","Propanenitrile, 3-(octadecylamino)-","6281-72-7",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCNCCC#N",false,"kemimarket;reach_annex_iii","GUBPKKGRODRXPY-UHFFFAOYSA-N","InChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-18,20-21H2,1H3","CCCCCCCCCCCCCCCCCCNCCC#N","GUBPKKGRODRXPY-UHFFFAOYSA-N","InChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-18,20-21H2,1H3","CCCCCCCCCCCCCCCCCCNCCC#N","C21H42N2",0,"322.334799364","323.342075816","345.324020444","340.368624922","321.327522912",381.34865228,8.791,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6125",{"$error":"#N/A"},"Methyl hesperidin","[Name confidential or not available];METHYL HESPERIDIN","11013-97-1",{"$error":"#N/A"},"COc1ccc(cc1OC)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2",false,"cosing;reach_annex_iii","GUMSHIGGVOJLBP-UHFFFAOYSA-N","InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3","COc1ccc(cc1OC)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O","GUMSHIGGVOJLBP-CTUUZZHSSA-N","InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27-,28+,29+/m0/s1","COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O","C29H36O15",0,"624.205420452","625.212696904","647.194641532","642.23924601","623.198144",683.219273368,-0.143000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1993",{"$error":"#N/A"},"2,2'-butyliminodiethanol","BUTYL DIETHANOLAMINE;N,N-BIS(2-HYDROXYETHYL)BUTYLAMINE;N-Butyldiethanolamine","102-79-4",{"$error":"#N/A"},"CCCCN(CCO)CCO",false,"kemimarket;cosing;reach_annex_iii;cp_cat","GVNHOISKXMSMPX-UHFFFAOYSA-N","InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3","CCCCN(CCO)CCO","GVNHOISKXMSMPX-UHFFFAOYSA-N","InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3","CCCCN(CCO)CCO","C8H19N1O2",0,"161.141578858","162.14885531","184.130799938","179.175404416","160.134302406",220.155431774,-5.00000000000006E-3,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"buffer = 1","buffering = 1","automotive_care = 2; consumer_use = 2; food_contact = 2; industrial_fluid = 2; lubricant = 2; industrial_manufacturing_ACToRUseDB = 1","SPIN detpcat = 3; ACToR Assays and Lists = 2; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; SPIN UC62 = 2; ACToR UseDB = 1"]
["78865",{"$error":"#N/A"},"metralindole",{"$error":"#N/A"},"54188-38-4",{"$error":"#N/A"},"[Cl-].COc1ccc2n3CCN(C)C4=NCCc(c2c1)c34.[H+]",false,"cp_cat","GVXBHSBKKJRBMS-UHFFFAOYSA-N","InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3","COc1ccc2c(c1)c1CCN=C3c1n2CCN3C","GVXBHSBKKJRBMS-UHFFFAOYSA-N","InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3","COc1ccc2c(c1)c1CCN=C3c1n2CCN3C","C15H17N3O1",0,"255.137162194","256.144438646","278.126383274","273.170987752","254.129885742",314.15101511,3.823,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["17758","17759","3-Thienylacetonitrile","3-thienylacetonitrile","13781-53-8",{"$error":"#N/A"},"N#CCC1=CSC=C1;N#CCc1cscc1",false,"kemimarket;reach_annex_iii","GWZCLMWEJWPFFA-UHFFFAOYSA-N","InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2","N#CCc1cscc1","GWZCLMWEJWPFFA-UHFFFAOYSA-N","InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2","N#CCc1cscc1","C6H5N1S1",0,"123.0142699","124.021546352","146.00349098","141.048095458","122.006993448",182.028122816,0.952,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91644","91645","N-Benzyl-N-hydroxy-1-phenylmethanamine","N,N-dibenzylhydroxylamine","621-07-8",{"$error":"#N/A"},"ON(CC1=CC=CC=C1)CC1=CC=CC=C1;ON(Cc1ccccc1)Cc2ccccc2",false,"kemimarket;reach_annex_iii","GXELTROTKVKZBQ-UHFFFAOYSA-N","InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2","ON(Cc1ccccc1)Cc1ccccc1","GXELTROTKVKZBQ-UHFFFAOYSA-N","InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2","ON(Cc1ccccc1)Cc1ccccc1","C14H15N1O1",0,"213.11536411","214.122640562","236.10458519","231.149189668","212.108087658",272.129217026,2.595,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antioxidant = 1","antioxidant = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["72031","72032","m-Nitrobenzamide oxime","m-nitrobenzamide oxime","5023-94-9",{"$error":"#N/A"},"N\\C(=N/O)C1=CC(=CC=C1)[N+]([O-])=O;NC(=N\\O)/c1cccc(c1)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","GXNZMXLKBPBPKO-UHFFFAOYSA-N","InChI=1S/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,7H,8H2","O=NC(c1cccc(c1)[N+](=O)[O-])N","GXNZMXLKBPBPKO-UHFFFAOYSA-N","InChI=1S/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,7H,8H2","O=NC(c1cccc(c1)[N+](=O)[O-])N","C7H7N3O3",0,"181.048741114","182.056017566","204.037962194","199.082566672","180.041464662",240.06259403,0.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139850",{"$error":"#N/A"},"Docosanoic acid, 1,1'-(2-hydroxy-1,3-propanediyl) ester","GLYCERYL DIBEHENATE;2-hydroxypropane-1,3-diyl didocosanoate","94201-62-4",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC",false,"kemimarket","GYNODFLZPXTEPN-UHFFFAOYSA-N","InChI=1S/C47H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,48H,3-44H2,1-2H3","CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O","GYNODFLZPXTEPN-UHFFFAOYSA-N","InChI=1S/C47H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,48H,3-44H2,1-2H3","CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O","C47H92O5",0,"736.694476044","737.701752496","759.683697124","754.728301602","735.687199592",795.70832896,21.728,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"emollient = 1","emollient = 1","cosmetics = 2; personal_care = 2; personal_care_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["69519",{"$error":"#N/A"},"Sodium 1-octadecene-1-sulphonate",{"$error":"#N/A"},"4692-52-8",{"$error":"#N/A"},"[Na+].CCCCCCCCCCCCCCCC\\C=C/[S]([O-])(=O)=O",false,"reach_annex_iii","GYVKLDBUSXDBPV-UHFFFAOYSA-N","InChI=1S/C18H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h17-18H,2-16H2,1H3,(H,19,20,21)","CCCCCCCCCCCCCCCCC=CS(=O)(=O)O","GYVKLDBUSXDBPV-UHFFFAOYSA-N","InChI=1S/C18H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h17-18H,2-16H2,1H3,(H,19,20,21)","CCCCCCCCCCCCCCCCC=CS(=O)(=O)O","C18H36O3S1",0,"332.238515742","333.245792194","355.227736822","350.2723413","331.23123929",391.252368658,8.264,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117797",{"$error":"#N/A"},"palytoxin","Palytoxin","77734-91-9",{"$error":"#N/A"},"[H]\\C(C[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C\\C([H])=C(\\[H])C(=C)CC[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C)C[C@@]1([H])O[C@]([H])(C(\\[H])=C(\\[H])[C@@]([H])(O)CC[C@]2([H])C[C@]3([H])C[C@]([H])(O2)[C@@]([H])(CC[C@@]2([H])O[C@]([H])(CN)C[C@@]2([H])O)O3)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(\\[H])/C(/[H])=C(/[H])[C@@]([H])(O)C[C@]1([H])O[C@]([H])(C[C@@]([H])(O)[C@]([H])(O)C[C@@]2([H])O[C@@]([H])(C[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)CC[C@]([H])(O)C(\\[H])=C(/[H])[C@]([H])(C)[C@@]([H])(O)C[C@]2(O)O[C@]([H])(C[C@@]([H])(O)CCCCCCC[C@@]34C[C@@]([H])(C)C[C@@](C)(O3)[C@@]([H])(C[C@@]([H])(C)CCCCC[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O[C@]([H])(C[C@]([H])(O)[C@]([H])(O)C(\\C)=C(/[H])[C@]([H])(O)C[C@@]([H])(C)[C@]([H])(O)C(O)=N\\C([H])=C(/[H])C(O)=NCCCO)[C@]([H])(O)[C@@]([H])(O)[C@]3([H])O)O4)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O",false,"t3db","GZXBNJVQTZZERE-UHFFFAOYSA-N","InChI=1S/C129H223N3O53/c1-63(29-36-82(143)108(157)103(152)69(7)49-93-111(160)117(166)110(159)91(179-93)38-34-71(135)32-35-75-52-76-54-92(176-75)90(177-76)40-39-89-85(146)53-77(62-130)178-89)23-20-28-79(140)105(154)78(139)26-18-13-16-25-72(136)50-94-112(161)118(167)113(162)97(180-94)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)81(142)37-33-70(134)31-30-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)51-73(137)24-15-10-9-11-19-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)22-14-12-17-27-80(141)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-74(138)48-68(6)104(153)126(174)132-44-41-101(150)131-43-21-45-133/h13,16,18,20,23,25,30-31,34,38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,9-12,14-15,17,19,21-22,24,26-29,32-33,35-37,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)","OCCCN=C(C=CN=C(C(C(CC(C=C(C(C(CC1OC(C(C(C(C(C(CCCCCC(CC2OC3(OC2(C)CC(C3)C)CCCCCCCC(CC2OC(O)(CC(C(C=CC(CCC(C(C3CC(O)C(C(O3)CC(C(CC3OC(CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(CC4OC(C=CC(CCC5CC6OC(C(O5)C6)CCC5OC(CC5O)CN)O)C(C(C4O)O)O)C)O)O)O)O)O)O)O)C(C(C3O)O)O)O)O)O)O)O)O)C)O)C(C(C2O)O)O)O)C)O)O)O)O)O)C(C(C1O)O)O)O)O)C)O)C)O)O)O","GZXBNJVQTZZERE-YUOBMYCZSA-N","InChI=1S/C129H223N3O53/c1-63(29-36-82(143)108(157)103(152)69(7)49-93-111(160)117(166)110(159)91(179-93)38-34-71(135)32-35-75-52-76-54-92(176-75)90(177-76)40-39-89-85(146)53-77(62-130)178-89)23-20-28-79(140)105(154)78(139)26-18-13-16-25-72(136)50-94-112(161)118(167)113(162)97(180-94)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)81(142)37-33-70(134)31-30-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)51-73(137)24-15-10-9-11-19-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)22-14-12-17-27-80(141)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-74(138)48-68(6)104(153)126(174)132-44-41-101(150)131-43-21-45-133/h13,16,18,20,23,25,30-31,34,38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,9-12,14-15,17,19,21-22,24,26-29,32-33,35-37,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)/b18-13+,23-20-,25-16-,31-30+,38-34-,44-41+,67-47+/t64-,65-,66-,68+,69+,70+,71-,72+,73-,74-,75+,76+,77-,78+,79+,80+,81+,82-,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1","OCCCN=C(/C=C/N=C([C@H]([C@@H](C[C@H](/C=C(/[C@H]([C@H](C[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@H]([C@@H](CCCCC[C@@H](C[C@H]2O[C@]3(O[C@]2(C)C[C@@H](C3)C)CCCCCCC[C@@H](C[C@H]2O[C@@](O)(C[C@@H]([C@H](/C=C/[C@H](CC[C@H]([C@H]([C@@H]3C[C@@H](O)[C@@H]([C@H](O3)C[C@H]([C@@H](C[C@H]3O[C@@H](C[C@@H](/C=C\\C=C\\C[C@H]([C@@H]([C@@H](C/C=C\\C(=C)CC[C@@H]([C@H]([C@@H]([C@@H](C[C@H]4O[C@H](/C=C\\[C@H](CC[C@@H]5C[C@H]6O[C@@H]([C@@H](O5)C6)CC[C@H]5O[C@@H](C[C@H]5O)CN)O)[C@H]([C@@H]([C@H]4O)O)O)C)O)O)O)O)O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)O)O)O)O)O)O)C)O)[C@@H]([C@@H]([C@H]2O)O)O)O)C)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)\\C)O)C)O)O)O","C129H223N3O53",0,"2662.484679026","2663.491955478","2685.473900106","2680.518504584","2661.477402574",2721.498531942,-4.134,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118996",{"$error":"#N/A"},"Aminoguanidine",{"$error":"#N/A"},"79-17-4",{"$error":"#N/A"},"NNC(N)=N",false,"mzclouddb","HAMNKKUPIHEESI-UHFFFAOYSA-N","InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)","NNC(=N)N","HAMNKKUPIHEESI-UHFFFAOYSA-N","InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)","NNC(=N)N","C1H6N4",0,"74.059246232","75.066522684","97.048467312","92.09307179","73.05196978",133.073099148,-1.075,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"cosmetics = 2; drug = 2; personal_care = 2; drug_ACToRUseDB = 1; enzyme_inhibitor = 1; personal_care_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 2; Drugbank = 1"]
["28905",{"$error":"#N/A"},"2,2'-((2-(Dodecyloxy)ethyl)imino)bisethanol","TEA-LAURYL ETHER;2,2'-[2-(dodecyloxy)ethyl]imino]bisethanol","1733-93-3",{"$error":"#N/A"},"CCCCCCCCCCCCOCCN(CCO)CCO",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii","HBHLHEJVEMYNOX-UHFFFAOYSA-N","InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-17-22-18-14-19(12-15-20)13-16-21/h20-21H,2-18H2,1H3","CCCCCCCCCCCCOCCN(CCO)CCO","HBHLHEJVEMYNOX-UHFFFAOYSA-N","InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-17-22-18-14-19(12-15-20)13-16-21/h20-21H,2-18H2,1H3","CCCCCCCCCCCCOCCN(CCO)CCO","C18H39N1O3",0,"317.292994118","318.30027057","340.282215198","335.326819676","316.285717666",376.306847034,4.357,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antistatic agent = 1","antistatic = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["71044","71045","1,3,5-Triazine, 2,4,6-triphenyl-","2,4,6-triphenyl-1,3,5-triazine","493-77-6",{"$error":"#N/A"},"C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1;c1ccc(cc1)c2nc(nc(n2)c3ccccc3)c4ccccc4",false,"kemimarket;reach_annex_iii","HBQUOLGAXBYZGR-UHFFFAOYSA-N","InChI=1S/C21H15N3/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18/h1-15H","c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1","HBQUOLGAXBYZGR-UHFFFAOYSA-N","InChI=1S/C21H15N3/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18/h1-15H","c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1","C21H15N3",0,"309.12659751","310.133873962","332.11581859","327.160423068","308.119321058",368.140450426,4.986,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34086",{"$error":"#N/A"},"2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester","3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methacrylate;3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl methacrylate","1996-88-9",{"$error":"#N/A"},"CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"kemimarket;pfastrier;sfishfluoro;stoffident;norman;reach_annex_iii","HBZFBSFGXQBQTB-UHFFFAOYSA-N","InChI=1S/C14H9F17O2/c1-5(2)6(32)33-4-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1,3-4H2,2H3","O=C(C(=C)C)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","HBZFBSFGXQBQTB-UHFFFAOYSA-N","InChI=1S/C14H9F17O2/c1-5(2)6(32)33-4-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1,3-4H2,2H3","O=C(C(=C)C)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C14H9F17O2",0,"532.033108928","533.04038538","555.022330008","550.066934486","531.025832476",591.046961844,8.664,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100767",{"$error":"#N/A"},"ISOPROPYL-METHYLCYCLOHEXYL TIGLATE","2-Methylethyl-5-methylcyclohexyl (E)-2-Methyl-2-butenoate;;2-isopropyl-5-methylcyclohexyl 2-methylbut-2-enoate;5-Methyl-2-(propan-2-yl)cyclohexyl 2-methylbut-2-enoate","67801-23-4",{"$error":"#N/A"},"CC=C(C)C(=O)OC1CC(C)CCC1C(C)C",false,"eucosmetics;kemimarket","HCXHHVYXOBMFPA-UHFFFAOYSA-N","InChI=1S/C15H26O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-14H,7-9H2,1-5H3","CC=C(C(=O)OC1CC(C)CCC1C(C)C)C","HCXHHVYXOBMFPA-UHFFFAOYSA-N","InChI=1S/C15H26O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-14H,7-9H2,1-5H3","CC=C(C(=O)OC1CC(C)CCC1C(C)C)C","C15H26O2",0,"238.193280072","239.200556524","261.182501152","256.22710563","237.18600362",297.207132988,4.948,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["141392",{"$error":"#N/A"},"2-methyl-1,4-dioxaspiro[4.11]hexadecane",{"$error":"#N/A"},"953-78-6",{"$error":"#N/A"},"CC1COC2(CCCCCCCCCCC2)O1",false,"reach_annex_iii","HDCUPDJOTUNHOM-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-14-13-16-15(17-14)11-9-7-5-3-2-4-6-8-10-12-15/h14H,2-13H2,1H3","CC1COC2(O1)CCCCCCCCCCC2","HDCUPDJOTUNHOM-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-14-13-16-15(17-14)11-9-7-5-3-2-4-6-8-10-12-15/h14H,2-13H2,1H3","CC1COC2(O1)CCCCCCCCCCC2","C15H28O2",0,"240.208930136","241.216206588","263.198151216","258.242755694","239.201653684",299.222783052,5.453,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36773","70759","Arabinitol","D-Arabinitol;D-arabinitol","2152-56-9","488-82-4","OC[C@@H](O)[C@H](O)[C@H](O)CO;OC[C@@H](O)C(O)[C@H](O)CO",false,"reach_annex_iii;kemimarket;mzclouddb","HEBKCHPVOIAQTA-UHFFFAOYSA-N","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2","OCC(C(C(CO)O)O)O","HEBKCHPVOIAQTA-QWWZWVQMSA-N","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1","OC[C@H]([C@H]([C@@H](CO)O)O)O","C5H12O5",0,"152.068473484","153.075749936","175.057694564","170.102299042","151.061197032",211.0823264,-3.224,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["7103","7104","5-{[4-(4-Fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol","(3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)","112058-89-6",{"$error":"#N/A"},"COC1=C(O)C=C(OCC2CNCCC2C2=CC=C(F)C=C2)C=C1;COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O",false,"stoffident;norman","HEJVUVGUVCOISV-UHFFFAOYSA-N","InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3","COc1ccc(cc1O)OCC1CNCCC1c1ccc(cc1)F","HEJVUVGUVCOISV-UHFFFAOYSA-N","InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3","COc1ccc(cc1O)OCC1CNCCC1c1ccc(cc1)F","C19H22F1N1O3",0,"331.158371774","332.165648226","354.147592854","349.192197332","330.151095322",390.17222469,3.071,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53482",{"$error":"#N/A"},"Glycerol, 2-methylamino deriv.",{"$error":"#N/A"},"31671-74-6",{"$error":"#N/A"},"CNC(O)C(O)CO",false,"cp_cat","HEQCDGCRHOZAOV-UHFFFAOYSA-N","InChI=1S/C4H11NO3/c1-5-4(8)3(7)2-6/h3-8H,2H2,1H3","OCC(C(NC)O)O","HEQCDGCRHOZAOV-UHFFFAOYSA-N","InChI=1S/C4H11NO3/c1-5-4(8)3(7)2-6/h3-8H,2H2,1H3","OCC(C(NC)O)O","C4H11N1O3",0,"121.073893222","122.081169674","144.063114302","139.10771878","120.06661677",180.087746138,-2.092,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139606",{"$error":"#N/A"},"Ruxolitinib","ruxolitinib;JAKAFI","941678-49-5",{"$error":"#N/A"},"N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1",false,"stoffident","HFNKQEVNSGCOJV-UHFFFAOYSA-N","InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)","N#CCC(n1ncc(c1)c1ncnc2c1cc[nH]2)C1CCCC1","HFNKQEVNSGCOJV-OAHLLOKOSA-N","InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1","N#CC[C@@H](n1ncc(c1)c1ncnc2c1cc[nH]2)C1CCCC1","C17H18N6",0,"306.159294636","307.166571088","329.148515716","324.193120194","305.152018184",365.173147552,2.696,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2","ACToR Assays and Lists = 2"]
["15571",{"$error":"#N/A"},"isopropylquinoline","Isopropylquinoline.;Isopropylquinoline","1333-53-5",{"$error":"#N/A"},"CC(C)c1ccnc2ccccc12",false,"norman;reach_annex_iii;cp_cat","HFYWOOUKPVJGBA-UHFFFAOYSA-N","InChI=1S/C12H13N/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12/h3-9H,1-2H3","CC(c1ccnc2c1cccc2)C","HFYWOOUKPVJGBA-UHFFFAOYSA-N","InChI=1S/C12H13N/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12/h3-9H,1-2H3","CC(c1ccnc2c1cccc2)C","C12H13N1",0,"171.104799426","172.112075878","194.094020506","189.138624984","170.097522974",230.118652342,3.53,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68900",{"$error":"#N/A"},"Endo-(±)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (hydroxymethyl)phenylacetate N-oxide hydrochloride","Atropine-N-oxide hydrochloride","4574-60-1",{"$error":"#N/A"},"[Cl-].C[N+]1([O-])[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3.[H+]",false,"reach_annex_iii","HGWPFSBHDACWNL-UHFFFAOYSA-N","InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3","OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2([O-])C","HGWPFSBHDACWNL-GFBLOWMDSA-N","InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?,18?","OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2([O-])C","C17H23N1O4",0,"305.162708226","306.169984678","328.151929306","323.196533784","304.155431774",364.176561142,1.147,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75935","127294","6-amino-5-[[4-[(2-bromo-1-oxoallyl)amino]-2-[(4-methyl-3-sulphophenyl)sulphonyl]phenyl]azo]naphthalene-2-sulphonic acid","Disodium 6-amino-5-[[4-[(2-bromo-1-oxoallyl)amino]-2-[(4-methyl-3-sulphonatophenyl)sulphonyl]phenyl]azo]naphthalene-2-sulphonate","52683-87-1","85187-33-3","Cc1ccc(cc1[S](O)(=O)=O)[S](=O)(=O)c2cc(NC(=O)C(Br)=C)ccc2N=Nc3c(N)ccc4cc(ccc34)[S](O)(=O)=O;[Na+].[Na+].Cc1ccc(cc1[S]([O-])(=O)=O)[S](=O)(=O)c2cc(NC(=O)C(Br)=C)ccc2N=Nc3c(N)ccc4cc(ccc34)[S]([O-])(=O)=O",false,"reach_annex_iii","HHHVICDYYBLIAG-UHFFFAOYSA-N","InChI=1S/C26H21BrN4O9S3/c1-14-3-6-18(13-23(14)43(38,39)40)41(33,34)24-12-17(29-26(32)15(2)27)5-10-22(24)30-31-25-20-8-7-19(42(35,36)37)11-16(20)4-9-21(25)28/h3-13H,2,28H2,1H3,(H,29,32)(H,35,36,37)(H,38,39,40)","BrC(=C)C(=O)Nc1ccc(c(c1)S(=O)(=O)c1ccc(c(c1)S(=O)(=O)O)C)N=Nc1c(N)ccc2c1ccc(c2)S(=O)(=O)O","HHHVICDYYBLIAG-UHFFFAOYSA-N","InChI=1S/C26H21BrN4O9S3/c1-14-3-6-18(13-23(14)43(38,39)40)41(33,34)24-12-17(29-26(32)15(2)27)5-10-22(24)30-31-25-20-8-7-19(42(35,36)37)11-16(20)4-9-21(25)28/h3-13H,2,28H2,1H3,(H,29,32)(H,35,36,37)(H,38,39,40)","BrC(=C)C(=O)Nc1ccc(c(c1)S(=O)(=O)c1ccc(c(c1)S(=O)(=O)O)C)N=Nc1c(N)ccc2c1ccc(c2)S(=O)(=O)O","C26H21Br1N4O9S3",0,"707.965403382","708.972679834","730.954624462","725.99922894","706.95812693",766.979256298,3.276,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98930",{"$error":"#N/A"},"4-acetyl-2-(methylthio)phenyl benzoate",{"$error":"#N/A"},"66264-74-2",{"$error":"#N/A"},"CSc1cc(ccc1OC(=O)c2ccccc2)C(C)=O",false,"reach_annex_iii","HIGPVCJXNZADEZ-UHFFFAOYSA-N","InChI=1S/C16H14O3S/c1-11(17)13-8-9-14(15(10-13)20-2)19-16(18)12-6-4-3-5-7-12/h3-10H,1-2H3","CSc1cc(ccc1OC(=O)c1ccccc1)C(=O)C","HIGPVCJXNZADEZ-UHFFFAOYSA-N","InChI=1S/C16H14O3S/c1-11(17)13-8-9-14(15(10-13)20-2)19-16(18)12-6-4-3-5-7-12/h3-10H,1-2H3","CSc1cc(ccc1OC(=O)c1ccccc1)C(=O)C","C16H14O3S1",0,"286.066365038","287.07364149","309.055586118","304.100190596","285.059088586",345.080217954,4.143,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33024","33025","p-(Dimethylamino)benzohydrazide","p-(dimethylamino)benzohydrazide","19353-92-5",{"$error":"#N/A"},"CN(C)C1=CC=C(C=C1)C(=O)NN;CN(C)c1ccc(cc1)C(=O)NN",false,"kemimarket;reach_annex_iii","HITIGLAGJBMISF-UHFFFAOYSA-N","InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)","NNC(=O)c1ccc(cc1)N(C)C","HITIGLAGJBMISF-UHFFFAOYSA-N","InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)","NNC(=O)c1ccc(cc1)N(C)C","C9H13N3O1",0,"179.105862066","180.113138518","202.095083146","197.139687624","178.098585614",238.119714982,0.638,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79112",{"$error":"#N/A"},"2-(ethylthio)ethylamine hydrochloride",{"$error":"#N/A"},"54303-30-9",{"$error":"#N/A"},"[H+].[Cl-].CCSCCN",false,"reach_annex_iii","HJCTVUWPHAZTLI-UHFFFAOYSA-N","InChI=1S/C4H11NS/c1-2-6-4-3-5/h2-5H2,1H3","NCCSCC","HJCTVUWPHAZTLI-UHFFFAOYSA-N","InChI=1S/C4H11NS/c1-2-6-4-3-5/h2-5H2,1H3","NCCSCC","C4H11N1S1",0,"105.061220092","106.068496544","128.050441172","123.09504565","104.05394364",164.075073008,0.828,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115560",{"$error":"#N/A"},"Dodecyl 5-oxo-DL-prolinate",{"$error":"#N/A"},"75444-31-4",{"$error":"#N/A"},"CCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1",false,"reach_annex_iii","HJXPPCPJEYUQFQ-UHFFFAOYSA-N","InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(20)15-12-13-16(19)18-15/h15H,2-14H2,1H3,(H,18,19)","CCCCCCCCCCCCOC(=O)C1CCC(=O)N1","HJXPPCPJEYUQFQ-HNNXBMFYSA-N","InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(20)15-12-13-16(19)18-15/h15H,2-14H2,1H3,(H,18,19)/t15-/m0/s1","CCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1","C17H31N1O3",0,"297.230393862","298.237670314","320.219614942","315.26421942","296.22311741",356.244246778,5.396,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47650","47651;47652","Benzothiazole, 2-(ethylthio)-","2-(Ethylthio)benzothiazole;2-(ethylthio)benzothiazole","2757-92-8",{"$error":"#N/A"},"CCSC1=NC2=CC=CC=C2S1;CCSc1nc2ccccc2s1;CCSc1sc2ccccc2n1",false,"kemimarket;stoffident;norman;reach_annex_iii","HKIQFQKRAQSUJI-UHFFFAOYSA-N","InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3","CCSc1nc2c(s1)cccc2","HKIQFQKRAQSUJI-UHFFFAOYSA-N","InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3","CCSc1nc2c(s1)cccc2","C9H9N1S2",0,"195.017640758","196.02491721","218.006861838","213.051466316","194.010364306",254.031493674,2.664,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137296",{"$error":"#N/A"},"[2-hydroxy-3-(tetradecyloxy)propyl]dimethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium chloride",{"$error":"#N/A"},"93942-68-8",{"$error":"#N/A"},"[Cl-].CCCCCCCCCCCCCCOCC(O)C[N+](C)(C)CCOC(=O)C(C)=C",false,"reach_annex_iii","HLHPVXOCSMDWSI-UHFFFAOYSA-N","InChI=1S/C25H50NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-29-22-24(27)21-26(4,5)18-20-30-25(28)23(2)3/h24,27H,2,6-22H2,1,3-5H3/q+1","CCCCCCCCCCCCCCOCC(C[N+](CCOC(=O)C(=C)C)(C)C)O","HLHPVXOCSMDWSI-UHFFFAOYSA-N","InChI=1S/C25H50NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-29-22-24(27)21-26(4,5)18-20-30-25(28)23(2)3/h24,27H,2,6-22H2,1,3-5H3/q+1","CCCCCCCCCCCCCCOCC(C[N+](CCOC(=O)C(=C)C)(C)C)O","C25H50N1O4",1,"428.37398409","429.381260542","451.36320517","446.407809648","427.366707638",487.387837006,6.554,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["38680",{"$error":"#N/A"},"6-methylhept-5-en-2-one oxime",{"$error":"#N/A"},"22418-73-1",{"$error":"#N/A"},"CC(C)=CCC/C(C)=N/O",false,"reach_annex_iii","HLSHGGQKEIPEPF-UHFFFAOYSA-N","InChI=1S/C8H15NO/c1-7(2)5-4-6-8(3)9-10/h5,8H,4,6H2,1-3H3","O=NC(CCC=C(C)C)C","HLSHGGQKEIPEPF-UHFFFAOYSA-N","InChI=1S/C8H15NO/c1-7(2)5-4-6-8(3)9-10/h5,8H,4,6H2,1-3H3","O=NC(CCC=C(C)C)C","C8H15N1O1",0,"141.11536411","142.122640562","164.10458519","159.149189668","140.108087658",200.129217026,2.495,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29244",{"$error":"#N/A"},"3,3,3-trifluoro-DL-alanine",{"$error":"#N/A"},"17463-43-3",{"$error":"#N/A"},"[NH3+][C@H](C([O-])=O)C(F)(F)F",false,"reach_annex_iii","HMJQKIDUCWWIBW-UHFFFAOYSA-N","InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)","NC(C(F)(F)F)C(=O)O","HMJQKIDUCWWIBW-PVQJCKRUSA-N","InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m1/s1","N[C@@H](C(F)(F)F)C(=O)O","C3H4F3N1O2",0,"143.019412978","144.02668943","166.008634058","161.053238536","142.012136526",202.033265894,-1.822,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64969",{"$error":"#N/A"},"4,16-androstadien-3-one",{"$error":"#N/A"},"4075-07-4",{"$error":"#N/A"},"CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2",false,"cp_cat","HNDHDMOSWUAEAW-UHFFFAOYSA-N","InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC=C2)C)C","HNDHDMOSWUAEAW-UHFFFAOYSA-N","InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC=C2)C)C","C19H26O1",0,"270.198365452","271.205641904","293.187586532","288.23219101","269.191089",329.212218368,5.428,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42825","42826","20-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol","20-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18-hexaoxaicosan-1-ol","2497-59-8",{"$error":"#N/A"},"CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCOCCOCCOCCOCCO)C=C1;CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1",false,"kemimarket;reach_annex_iii","HNLXNOZHXNSSPN-UHFFFAOYSA-N","InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3","OCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C","HNLXNOZHXNSSPN-UHFFFAOYSA-N","InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3","OCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C","C28H50O8",0,"514.35056856","515.357845012","537.33978964","532.384394118","513.343292108",573.364421476,4.157,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61776","61778;103254;106276","5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-","(E)-Geranylacetone;(E)-6,10-Dimethylundeca-5,9-dien-2-one;(E)-6,10-dimethylundeca-5,9-dien-2-one;GERANYL ACETONE;6,10-dimethylundecadien-2-one;6,10-dimethylundeca-5,9-dien-2-one;DIHYDROPSEUDOIONONE;6,10-Dimethyl-5,9-undecadiene-2-one","3796-70-1","68228-05-7;689-67-8","C(\\C(=C\\CCC(C)=O)C)CC=C(C)C;CC(C)=CCC\\C(C)=C\\CCC(C)=O",false,"norman;eucosmetics;kemimarket;normanct15;cosing;reach_annex_iii;cp_cat","HNZUNIKWNYHEJJ-UHFFFAOYSA-N","InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3","CC(=CCCC(=O)C)CCC=C(C)C","HNZUNIKWNYHEJJ-FMIVXFBMSA-N","InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+","C/C(=C\\CCC(=O)C)/CCC=C(C)C","C13H22O1",0,"194.167065324","195.174341776","217.156286404","212.200890882","193.159788872",253.18091824,3.618,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 3","flavorant = 1; fragrance = 1; perfuming = 1","food_additive = 4; flavor = 3; cigarettes = 2; food_contact = 2; consumer_use = 1; consumer_use_ACToRUseDB = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 9; ACToR UseDB = 2"]
["26114",{"$error":"#N/A"},"ethyl 2-methylpent-3-en-1-oate","Ethyl 2-Methylpent-3-en-1-oate.;ETHYL 2-METHYLPENT-3-ENOATE;Ethyl 2-methylpent-3-en-1-oate","1617-23-8",{"$error":"#N/A"},"CCOC(=O)C(C)\\C=C\\C",false,"norman;cosing;reach_annex_iii;cp_cat","HOWBPXBYCPKWBL-UHFFFAOYSA-N","InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,6-7H,5H2,1-3H3","CCOC(=O)C(C=CC)C","HOWBPXBYCPKWBL-GQCTYLIASA-N","InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,6-7H,5H2,1-3H3/b6-4+","CCOC(=O)C(/C=C/C)C","C8H14O2",0,"142.099379688","143.10665614","165.088600768","160.133205246","141.092103236",201.113232604,2.047,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122614","122615","Benzoic acid, 2-[(isocyanatosulfonyl)methyl]-, methyl ester","2-(isocyanatosulfonylmethyl)benzoic acid methyl ester","83056-32-0",{"$error":"#N/A"},"COC(=O)C1=C(CS(=O)(=O)N=C=O)C=CC=C1;COC(=O)c1ccccc1CS(=O)(=O)N=C=O",false,"kemimarket;stoffident;norman","HPFGDWSUQHUCBU-UHFFFAOYSA-N","InChI=1S/C10H9NO5S/c1-16-10(13)9-5-3-2-4-8(9)6-17(14,15)11-7-12/h2-5H,6H2,1H3","O=C=NS(=O)(=O)Cc1ccccc1C(=O)OC","HPFGDWSUQHUCBU-UHFFFAOYSA-N","InChI=1S/C10H9NO5S/c1-16-10(13)9-5-3-2-4-8(9)6-17(14,15)11-7-12/h2-5H,6H2,1H3","O=C=NS(=O)(=O)Cc1ccccc1C(=O)OC","C10H9N1O5S1",0,"255.020143128","256.02741958","278.009364208","273.053968686","254.012866676",314.033996044,2.695,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59392",{"$error":"#N/A"},"ketazocine",{"$error":"#N/A"},"36292-69-0",{"$error":"#N/A"},"CC1[C@@H]2N(CC[C@@]1(C)c3cc(O)ccc3C2=O)CC4CC4",false,"cp_cat","HQBZLVPZOGIAIQ-UHFFFAOYSA-N","InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3","Oc1ccc2c(c1)C1(C)CCN(C(C2=O)C1C)CC1CC1","HQBZLVPZOGIAIQ-ULHBIWDBSA-N","InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1","Oc1ccc2c(c1)[C@]1(C)CCN([C@H](C2=O)C1C)CC1CC1","C18H23N1O2",0,"285.172878986","286.180155438","308.162100066","303.206704544","284.165602534",344.186731902,2.79,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123817","123818","Pentabromophenyl butyrate",{"$error":"#N/A"},"83929-71-9",{"$error":"#N/A"},"CCCC(=O)OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br;CCCC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br",false,"kemimarket;reach_annex_iii","HQJQYDVEVAJKDJ-UHFFFAOYSA-N","InChI=1S/C10H7Br5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3","CCCC(=O)Oc1c(Br)c(Br)c(c(c1Br)Br)Br","HQJQYDVEVAJKDJ-UHFFFAOYSA-N","InChI=1S/C10H7Br5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3","CCCC(=O)Oc1c(Br)c(Br)c(c(c1Br)Br)Br","C10H7Br5O2",0,"553.636293964","554.643570416","576.625515044","571.670119522","552.629017512",612.65014688,6.619,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144563",{"$error":"#N/A"},"Cetocycline",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"Cc1ccc2c(c3c(c(c2c1O)O)C(=O)[C@]4([C@@H](C3)[C@H](C(=C(C4=O)C(=O)C)O)N)O)C",false,"norman","HRSRDAQHJOGYEX-UHFFFAOYSA-N","InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12-13,16,25-26,30H,6,23H2,1-3H3","CC(=O)C1C(=O)C(N)C2C(C1=O)(O)C(=O)c1c(C2)c(C)c2c(c1O)c(O)c(cc2)C","HRSRDAQHJOGYEX-JOFIZWHESA-N","InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12-13,16,25-26,30H,6,23H2,1-3H3/t12-,13?,16+,22+/m0/s1","CC(=O)C1C(=O)[C@H](N)[C@H]2[C@](C1=O)(O)C(=O)c1c(C2)c(C)c2c(c1O)c(O)c(cc2)C","C22H21N1O7",0,"411.131802022","412.139078474","434.121023102","429.16562758","410.12452557",470.145654938,0.805999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81319",{"$error":"#N/A"},"Dimethyl(3-mercaptopropyl)ammonium chloride",{"$error":"#N/A"},"55778-17-1",{"$error":"#N/A"},"[Cl-].C[NH+](C)CCCS",false,"reach_annex_iii","HSAYSFNFCZEPCN-UHFFFAOYSA-N","InChI=1S/C5H13NS/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3","SCCCN(C)C","HSAYSFNFCZEPCN-UHFFFAOYSA-N","InChI=1S/C5H13NS/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3","SCCCN(C)C","C5H13N1S1",0,"119.076870156","120.084146608","142.066091236","137.110695714","118.069593704",178.090723072,1.093,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35132","35133","2,4,6-Trimethoxyphenol","2,4,6-trimethoxyphenol","20491-92-3",{"$error":"#N/A"},"COC1=CC(OC)=C(O)C(OC)=C1;COc1cc(OC)c(O)c(OC)c1",false,"kemimarket;reach_annex_iii","HSJYYLNJWGKZMD-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5,10H,1-3H3","COc1cc(OC)c(c(c1)OC)O","HSJYYLNJWGKZMD-UHFFFAOYSA-N","InChI=1S/C9H12O4/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5,10H,1-3H3","COc1cc(OC)c(c(c1)OC)O","C9H12O4",0,"184.073558864","185.080835316","207.062779944","202.107384422","183.066282412",243.08741178,1.093,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144423",{"$error":"#N/A"},"Sulfoxaflor metabolite (X11519540)",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CC(C1=CN=C(C=C1)C(F)(F)F)S(=O)(=O)C",false,"efsa","HTDSUIIOMMBPMN-UHFFFAOYSA-N","InChI=1S/C9H10F3NO2S/c1-6(16(2,14)15)7-3-4-8(13-5-7)9(10,11)12/h3-6H,1-2H3","CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F","HTDSUIIOMMBPMN-UHFFFAOYSA-N","InChI=1S/C9H10F3NO2S/c1-6(16(2,14)15)7-3-4-8(13-5-7)9(10,11)12/h3-6H,1-2H3","CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F","C9H10F3N1O2S1",0,"253.0384339","254.045710352","276.02765498","271.072259458","252.031157448",312.052286816,1.59,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65001","65002","1H-Pyrimidin-4-one, 2-(dimethylamino)-5,6-dimethyl","2-(dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one;2-(Dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one;2-dimethylamino-5,6-dimethyl-pyrimidin-4-ol","40778-16-3",{"$error":"#N/A"},"CN(C)C1=NC(=O)C(=C(C)N1)C;CN(C)C1=NC(=O)C(C)=C(C)N1",false,"reach_annex_iii;oecd_hpv;kemimarket;stoffident;swisspest","HTLKQXVLJAFFCD-UHFFFAOYSA-N","InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h5H,1-4H3","CC1C(=NC(=NC1=O)N(C)C)C","HTLKQXVLJAFFCD-UHFFFAOYSA-N","InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h5H,1-4H3","CC1C(=NC(=NC1=O)N(C)C)C","C8H13N3O1",0,"167.105862066","168.113138518","190.095083146","185.139687624","166.098585614",226.119714982,0.105,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141324",{"$error":"#N/A"},"5-methyl-DL-tryptophan",{"$error":"#N/A"},"951-55-3",{"$error":"#N/A"},"Cc1ccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c2c1",false,"reach_annex_iii","HUNCSWANZMJLPM-UHFFFAOYSA-N","InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)","Cc1cc2c(CC(C(=O)O)N)c[nH]c2cc1","HUNCSWANZMJLPM-JTQLQIEISA-N","InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1","Cc1cc2c(C[C@@H](C(=O)O)N)c[nH]c2cc1","C12H14N2O2",0,"218.105527708","219.11280416","241.094748788","236.139353266","217.098251256",277.119380624,-0.834,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["24180","24181","Drometrizole trisiloxane","Drometrizole trisiloxane (INCI);DROMETRIZOLE TRISILOXANE;Phenol, 2-(2H-benzotriazol-2-yl)-4-methyl-6-[2-methyl-3-[1,3,3,3-tetramethyl-1-[(trimethylsilyl)oxy]-1-disiloxanyl]propyl]-","155633-54-8",{"$error":"#N/A"},"CC(CC1=C(O)C(=CC(C)=C1)N1N=C2C=CC=CC2=N1)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C;CC(Cc1cc(C)cc(c1O)-n1nc2ccccc2n1)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C",false,"frenchlist;normanpri;stoffident;norman","HUVYTMDMDZRHBN-UHFFFAOYSA-N","InChI=1S/C24H39N3O3Si3/c1-18-14-20(15-19(2)17-33(9,29-31(3,4)5)30-32(6,7)8)24(28)23(16-18)27-25-21-12-10-11-13-22(21)26-27/h10-14,16,19,28H,15,17H2,1-9H3","CC(C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)Cc1cc(C)cc(c1O)n1nc2c(n1)cccc2","HUVYTMDMDZRHBN-UHFFFAOYSA-N","InChI=1S/C24H39N3O3Si3/c1-18-14-20(15-19(2)17-33(9,29-31(3,4)5)30-32(6,7)8)24(28)23(16-18)27-25-21-12-10-11-13-22(21)26-27/h10-14,16,19,28H,15,17H2,1-9H3","CC(C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)Cc1cc(C)cc(c1O)n1nc2c(n1)cccc2","C24H39N3O3Si3",0,"501.229921608","502.23719806","524.219142688","519.263747166","500.222645156",560.243774524,9.055,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"UV absorber = 2","uvabsorber = 1; uvfilter = 1","personal_care = 7; sunscreen = 5; cosmetics = 2; siloxanes = 2; detected = 1; personal_care_ACToRUseDB = 1","ACToR Assays and Lists = 9; ACToR UseDB = 1"]
["107839","107840","2-Nitrotoluene-4-sulphonamide","2-nitrotoluene-4-sulphonamide","6949-23-1",{"$error":"#N/A"},"CC1=C(C=C(C=C1)S(N)(=O)=O)[N+]([O-])=O;Cc1ccc(cc1[N+]([O-])=O)[S](N)(=O)=O",false,"kemimarket;reach_annex_iii","HVCWTENLJRUJPU-UHFFFAOYSA-N","InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)","[O-][N+](=O)c1cc(ccc1C)S(=O)(=O)N","HVCWTENLJRUJPU-UHFFFAOYSA-N","InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)","[O-][N+](=O)c1cc(ccc1C)S(=O)(=O)N","C7H8N2O4S1",0,"216.020477486","217.027753938","239.009698566","234.054303044","215.013201034",275.034330402,0.599,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72766","72767","3-(2-Chloroethyl)quinazoline-2,4(1H,3H)-dione","3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione","5081-87-8",{"$error":"#N/A"},"ClCCN1C(=O)NC2=C(C=CC=C2)C1=O;ClCCN1C(=O)Nc2ccccc2C1=O",false,"kemimarket;reach_annex_iii;cp_cat","HWFSVCPXNLEACG-UHFFFAOYSA-N","InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)","ClCCn1c(=O)[nH]c2c(c1=O)cccc2","HWFSVCPXNLEACG-UHFFFAOYSA-N","InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)","ClCCn1c(=O)[nH]c2c(c1=O)cccc2","C10H9Cl1N2O2",0,"224.035255258","225.04253171","247.024476338","242.069080816","223.027978806",283.049108174,2.578,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["85724","85725","Diphenylmercury(II)","diphenylmercury","587-85-9",{"$error":"#N/A"},"[Hg](C1=CC=CC=C1)C1=CC=CC=C1;[Hg](c1ccccc1)c2ccccc2",false,"kemimarket;cp_cat","HWMTUNCVVYPZHZ-UHFFFAOYSA-N","InChI=1S/2C6H5.Hg/c2*1-2-4-6-5-3-1;/h2*1-5H;","c1ccc(cc1)[Hg]c1ccccc1","HWMTUNCVVYPZHZ-UHFFFAOYSA-N","InChI=1S/2C6H5.Hg/c2*1-2-4-6-5-3-1;/h2*1-5H;","c1ccc(cc1)[Hg]c1ccccc1","C12H10Hg1",0,"356.04889332","357.056169772","379.0381144","374.082718878","355.041616868",415.062746236,3.962," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"automotive = 4; industrial_manufacturing_ACToRUseDB = 1; inert_ingredient = 1; pesticide = 1","ACToR Assays and Lists = 5; ACToR UseDB = 1"]
["71317",{"$error":"#N/A"},"Eltrombopag",{"$error":"#N/A"},"496775-62-3",{"$error":"#N/A"},"CC1=C(N\\N=C\\2C=CC=C(C2=O)c3cccc(c3)C(O)=O)C(=O)N(N1)c4ccc(C)c(C)c4.NCCO.NCCO",true,"cp_cat","HXSJLRUQBPZWPJ-UHFFFAOYSA-N","InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,21-22H,1-3H3,(H,32,33)","OC(=O)c1cccc(c1)C1=CC=CC(C1=O)N=NC1C(=NN(C1=O)c1ccc(c(c1)C)C)C","HXSJLRUQBPZWPJ-UHFFFAOYSA-N","InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,21-22H,1-3H3,(H,32,33)","OC(=O)c1cccc(c1)C1=CC=CC(C1=O)N=NC1C(=NN(C1=O)c1ccc(c(c1)C)C)C","C25H22N4O4",0,"442.164105224","443.171381676","465.153326304","460.197930782","441.156828772",501.17795814,4.196,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56661",{"$error":"#N/A"},"2,3-dihydro-4-methyl-2-thioxothiazol-5-acetic acid","5-Thiazoleacetic acid, 2-mercapto-4-methyl-","34272-64-5",{"$error":"#N/A"},"CC1=C(CC(O)=O)SC(=S)N1",false,"kemimarket;reach_annex_iii;cp_cat","HXYKUYJURDMDGU-UHFFFAOYSA-N","InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h4H,2H2,1H3,(H,8,9)","CC1=NC(=S)SC1CC(=O)O","HXYKUYJURDMDGU-UHFFFAOYSA-N","InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h4H,2H2,1H3,(H,8,9)","CC1=NC(=S)SC1CC(=O)O","C6H7N1O2S2",0,"188.991819934","189.999096386","211.981041014","207.025645492","187.984543482",248.00567285,-0.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144433",{"$error":"#N/A"},"2,3,6,9-Tetrachlorodecane",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CC(Cl)CCC(Cl)CCC(Cl)C(C)Cl",false,"t3db","HYJQVXHUENYDAK-UHFFFAOYSA-N","InChI=1S/C10H18Cl4/c1-7(11)3-4-9(13)5-6-10(14)8(2)12/h7-10H,3-6H2,1-2H3","ClC(CCC(C(Cl)C)Cl)CCC(Cl)C","HYJQVXHUENYDAK-UHFFFAOYSA-N","InChI=1S/C10H18Cl4/c1-7(11)3-4-9(13)5-6-10(14)8(2)12/h7-10H,3-6H2,1-2H3","ClC(CCC(C(Cl)C)Cl)CCC(Cl)C","C10H18Cl4",0,"278.016261416","279.023537868","301.005482496","296.050086974","277.008984964",337.030114332,5.044,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69214","69215","2,4-Dichloro-6-(N,N-diallylamino)-1,3,5-triazine","N,N-2-diallyl-4,6-dichloro-1,3,5-triazin-2-amine","46409-23-8",{"$error":"#N/A"},"ClC1=NC(=NC(Cl)=N1)N(CC=C)CC=C;Clc1nc(Cl)nc(n1)N(CC=C)CC=C",false,"kemimarket;reach_annex_iii","HZFDWUMFTMMDKS-UHFFFAOYSA-N","InChI=1S/C9H10Cl2N4/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2","C=CCN(c1nc(Cl)nc(n1)Cl)CC=C","HZFDWUMFTMMDKS-UHFFFAOYSA-N","InChI=1S/C9H10Cl2N4/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2","C=CCN(c1nc(Cl)nc(n1)Cl)CC=C","C9H10Cl2N4",0,"244.02825178","245.035528232","267.01747286","262.062077338","243.020975328",303.042104696,2.488,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28489",{"$error":"#N/A"},"Desmethylene Tadalafil",{"$error":"#N/A"},"171489-03-5",{"$error":"#N/A"},"CN1CC(=O)N2[C@H](CC3=C(NC4=CC=CC=C34)[C@H]2C2=CC(O)=C(O)C=C2)C1=O",false,"mzclouddb","HZSPPSAESSMSNY-UHFFFAOYSA-N","InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3","O=C1N(C)CC(=O)N2C1Cc1c(C2c2ccc(c(c2)O)O)[nH]c2c1cccc2","HZSPPSAESSMSNY-FOIQADDNSA-N","InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3/t15-,20-/m1/s1","O=C1N(C)CC(=O)N2[C@@H]1Cc1c([C@H]2c2ccc(c(c2)O)O)[nH]c2c1cccc2","C21H19N3O4",0,"377.137556118","378.14483257","400.126777198","395.171381676","376.130279666",436.151409034,1.605,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["125192",{"$error":"#N/A"},"Sodium p-[[4-amino-3-(dodecyloxy)-9,10-dihydro-9,10-dioxo-1-anthryl]amino]benzenesulphonate",{"$error":"#N/A"},"84559-90-0",{"$error":"#N/A"},"[Na+].CCCCCCCCCCCCOc1cc(Nc2ccc(cc2)[S]([O-])(=O)=O)c3C(=O)c4ccccc4C(=O)c3c1N",false,"reach_annex_iii","IAUGPPADAYOUIB-UHFFFAOYSA-N","InChI=1S/C32H38N2O6S/c1-2-3-4-5-6-7-8-9-10-13-20-40-27-21-26(34-22-16-18-23(19-17-22)41(37,38)39)28-29(30(27)33)32(36)25-15-12-11-14-24(25)31(28)35/h11-12,14-19,21,34H,2-10,13,20,33H2,1H3,(H,37,38,39)","CCCCCCCCCCCCOc1cc(Nc2ccc(cc2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)cccc1","IAUGPPADAYOUIB-UHFFFAOYSA-N","InChI=1S/C32H38N2O6S/c1-2-3-4-5-6-7-8-9-10-13-20-40-27-21-26(34-22-16-18-23(19-17-22)41(37,38)39)28-29(30(27)33)32(36)25-15-12-11-14-24(25)31(28)35/h11-12,14-19,21,34H,2-10,13,20,33H2,1H3,(H,37,38,39)","CCCCCCCCCCCCOc1cc(Nc2ccc(cc2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)cccc1","C32H38N2O6S1",0,"578.245057686","579.252334138","601.234278766","596.278883244","577.237781234",637.258910602,7.914,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["140691","140692","2,5-Diisopropoxy-4-morpholinoaniline","2,5-diisopropoxy-4-morpholinoaniline","94349-47-0",{"$error":"#N/A"},"CC(C)OC1=CC(N2CCOCC2)=C(OC(C)C)C=C1N;CC(C)Oc1cc(N2CCOCC2)c(OC(C)C)cc1N",false,"kemimarket;reach_annex_iii","IBEGKWUMGUSHCY-UHFFFAOYSA-N","InChI=1S/C16H26N2O3/c1-11(2)20-15-10-14(18-5-7-19-8-6-18)16(9-13(15)17)21-12(3)4/h9-12H,5-8,17H2,1-4H3","CC(Oc1cc(N2CCOCC2)c(cc1N)OC(C)C)C","IBEGKWUMGUSHCY-UHFFFAOYSA-N","InChI=1S/C16H26N2O3/c1-11(2)20-15-10-14(18-5-7-19-8-6-18)16(9-13(15)17)21-12(3)4/h9-12H,5-8,17H2,1-4H3","CC(Oc1cc(N2CCOCC2)c(cc1N)OC(C)C)C","C16H26N2O3",0,"294.194342712","295.201619164","317.183563792","312.22816827","293.18706626",353.208195628,2.73,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7411",{"$error":"#N/A"},"losigame",{"$error":"#N/A"},"112856-44-7",{"$error":"#N/A"},"COC1=CC(=O)OC1C(O)c2ccccc2Cl",false,"cp_cat","ICDNYWJQGWNLFP-UHFFFAOYSA-N","InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3","COC1=CC(=O)OC1C(c1ccccc1Cl)O","ICDNYWJQGWNLFP-UHFFFAOYSA-N","InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3","COC1=CC(=O)OC1C(c1ccccc1Cl)O","C12H11Cl1O4",0,"254.034586542","255.041862994","277.023807622","272.0684121","253.02731009",313.048439458,2.044,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80555",{"$error":"#N/A"},"N-sec-butyl-D-gluconamide",{"$error":"#N/A"},"55264-32-9",{"$error":"#N/A"},"CCC(C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",false,"reach_annex_iii","ICMIHTLTWWCGHN-UHFFFAOYSA-N","InChI=1S/C10H21NO6/c1-3-5(2)11-10(17)9(16)8(15)7(14)6(13)4-12/h5-9,12-16H,3-4H2,1-2H3,(H,11,17)","CCC(NC(=O)C(C(C(C(CO)O)O)O)O)C","ICMIHTLTWWCGHN-FLNDETTGSA-N","InChI=1S/C10H21NO6/c1-3-5(2)11-10(17)9(16)8(15)7(14)6(13)4-12/h5-9,12-16H,3-4H2,1-2H3,(H,11,17)/t5?,6-,7-,8+,9-/m1/s1","CCC(NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C","C10H21N1O6",0,"251.136887402","252.144163854","274.126108482","269.17071296","250.12961095",310.150740318,-2.708,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52402","52403","1,3-Benzodioxole-5-propanal","1,3-benzodioxole-5-propionaldehyde","30830-55-8",{"$error":"#N/A"},"O=CCCC1=CC2=C(OCO2)C=C1;O=CCCc1ccc2OCOc2c1",false,"kemimarket;reach_annex_iii","IDCKZBGINKOTOL-UHFFFAOYSA-N","InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-6H,1-2,7H2","O=CCCc1ccc2c(c1)OCO2","IDCKZBGINKOTOL-UHFFFAOYSA-N","InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-6H,1-2,7H2","O=CCCc1ccc2c(c1)OCO2","C10H10O3",0,"178.06299418","179.070270632","201.05221526","196.096819738","177.055717728",237.076847096,1.521,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107418",{"$error":"#N/A"},"Di-tert-butylcarbodiimide","di-tert-butylcarbodiimide","691-24-7",{"$error":"#N/A"},"CC(C)(C)N=C=NC(C)(C)C",false,"kemimarket;reach_annex_iii;cp_cat","IDVWLLCLTVBSCS-UHFFFAOYSA-N","InChI=1S/C9H18N2/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3","CC(N=C=NC(C)(C)C)(C)C","IDVWLLCLTVBSCS-UHFFFAOYSA-N","InChI=1S/C9H18N2/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3","CC(N=C=NC(C)(C)C)(C)C","C9H18N2",0,"154.146998596","155.154275048","177.136219676","172.180824154","153.139722144",213.160851512,3.245,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; inactive_ingredient = 1","ACToR Assays and Lists = 1"]
["131055","131056","Benzoic acid, 5-bromo-2-hydroxy-","5-bromosalicylic acid","89-55-4",{"$error":"#N/A"},"OC(=O)C1=C(O)C=CC(Br)=C1;OC(=O)c1cc(Br)ccc1O",false,"kemimarket;reach_annex_iii","IEJOONSLOGAXNO-UHFFFAOYSA-N","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","Brc1ccc(c(c1)C(=O)O)O","IEJOONSLOGAXNO-UHFFFAOYSA-N","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","Brc1ccc(c(c1)C(=O)O)O","C7H5Br1O3",0,"215.94220692","216.949483372","238.931428","233.976032478","214.934930468",274.956059836,2.458,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110662",{"$error":"#N/A"},"5-chloro-2-tolylbenzenesulphonamide",{"$error":"#N/A"},"71501-54-7",{"$error":"#N/A"},"Cc1ccccc1c2ccc(Cl)cc2[S](N)(=O)=O",false,"reach_annex_iii","IFFLXLLAZLFSIA-UHFFFAOYSA-N","InChI=1S/C13H12ClNO2S/c1-9-4-2-3-5-11(9)12-7-6-10(14)8-13(12)18(15,16)17/h2-8H,1H3,(H2,15,16,17)","Clc1ccc(c(c1)S(=O)(=O)N)c1ccccc1C","IFFLXLLAZLFSIA-UHFFFAOYSA-N","InChI=1S/C13H12ClNO2S/c1-9-4-2-3-5-11(9)12-7-6-10(14)8-13(12)18(15,16)17/h2-8H,1H3,(H2,15,16,17)","Clc1ccc(c(c1)S(=O)(=O)N)c1ccccc1C","C13H12Cl1N1O2S1",0,"281.027727074","282.035003526","304.016948154","299.061552632","280.020450622",340.04157999,3.48,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26722",{"$error":"#N/A"},"Ethylcyclopentane",{"$error":"#N/A"},"1640-89-7",{"$error":"#N/A"},"CCC1CCCC1",false,"kemimarket;reach_annex_iii;oecd_hpv","IFTRQJLVEBNKJK-UHFFFAOYSA-N","InChI=1S/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3","CCC1CCCC1","IFTRQJLVEBNKJK-UHFFFAOYSA-N","InChI=1S/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3","CCC1CCCC1","C7H14",0,"98.109550448","99.1168269","121.098771528","116.143376006","97.102273996",157.123403364,3.922,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107803","145180","3-(4-cyclopropyl-6-methylpyrimidin-2-ylamino)phenol","3-(4-Cyclopropyl-6-methyl-pyrimidin-2-yl-amino)-phenol","694520-26-8",{"$error":"#N/A"},"Cc1cc(nc(Nc2cccc(O)c2)n1)C1CC1;Oc3cc(Nc1nc(C)cc(n1)C2CC2)ccc3",false,"norman;efsa","IGDCKQUNQPOPEU-UHFFFAOYSA-N","InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17)","Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1","IGDCKQUNQPOPEU-UHFFFAOYSA-N","InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17)","Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1","C14H15N3O1",0,"241.12151213","242.128788582","264.11073321","259.155337688","240.114235678",300.135365046,2.099,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87494",{"$error":"#N/A"},"[2-(diphenylmethoxy)ethyl]diethylmethylammonium iodide",{"$error":"#N/A"},"5982-52-5",{"$error":"#N/A"},"[I-].CC[N+](C)(CC)CCOC(c1ccccc1)c2ccccc2",false,"reach_annex_iii","IHFMXHPNVAVTCJ-UHFFFAOYSA-N","InChI=1S/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1","CC[N+](CCOC(c1ccccc1)c1ccccc1)(CC)C","IHFMXHPNVAVTCJ-UHFFFAOYSA-N","InChI=1S/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1","CC[N+](CCOC(c1ccccc1)c1ccccc1)(CC)C","C20H28N1O1",1,"298.217089526","299.224365978","321.206310606","316.250915084","297.209813074",357.230942442,3.813,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11956",{"$error":"#N/A"},"Cacodylic acid, sodium salt","sodium dimethylarsinate;Sodium dimethylarsinate","124-65-2",{"$error":"#N/A"},"C[As](C)(=O)O[Na]",false,"t3db","IHQKEDIOMGYHEB-UHFFFAOYSA-M","InChI=1S/C2H7AsO2.Na/c1-3(2,4)5;/h1-2H3,(H,4,5);/q;+1/p-1","[Na]O[As](=O)(C)C","IHQKEDIOMGYHEB-UHFFFAOYSA-M","InChI=1S/C2H7AsO2.Na/c1-3(2,4)5;/h1-2H3,(H,4,5);/q;+1/p-1","[Na]O[As](=O)(C)C","C2H6As1Na1O2",0,"159.948145592","160.955422044","182.937366672","177.98197115","158.94086914",218.961998508,0.57," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 25; active_ingredient = 4; biocide = 2; pesticide_ACToRUseDB = 1; pesticide_conventional = 1","ACToR Assays and Lists = 25; ACToR UseDB = 1"]
["80583","80584","3-Bromo-o-toluidine","3-bromo-o-toluidine","55289-36-6",{"$error":"#N/A"},"CC1=C(N)C=CC=C1Br;Cc1c(N)cccc1Br",false,"kemimarket;reach_annex_iii","IILVSKMKMOJHMA-UHFFFAOYSA-N","InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3","Cc1c(N)cccc1Br","IILVSKMKMOJHMA-UHFFFAOYSA-N","InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3","Cc1c(N)cccc1Br","C7H8Br1N1",0,"184.984012166","185.991288618","207.973233246","203.017837724","183.976735714",243.997865082,2.229,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4583",{"$error":"#N/A"},"1-bromo-2-chloro-2-methylpropane","1-Bromo-2-chloro-2-methylpropane","10601-61-3",{"$error":"#N/A"},"CC(C)(Cl)CBr",false,"kemimarket;reach_annex_iii","IIVVWOUHWDRSBE-UHFFFAOYSA-N","InChI=1S/C4H8BrCl/c1-4(2,6)3-5/h3H2,1-2H3","BrCC(Cl)(C)C","IIVVWOUHWDRSBE-UHFFFAOYSA-N","InChI=1S/C4H8BrCl/c1-4(2,6)3-5/h3H2,1-2H3","BrCC(Cl)(C)C","C4H8Br1Cl1",0,"169.949790866","170.957067318","192.939011946","187.983616424","168.942514414",228.963643782,2.77,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26211",{"$error":"#N/A"},"[3S-(3a,3aa,6a,8aa)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid",{"$error":"#N/A"},"16203-25-1",{"$error":"#N/A"},"CC1(C)C2CCC3(C2)C(CCC3C1=C)C(O)=O",false,"reach_annex_iii","IJGMVUXEZUEDJR-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)","OC(=O)C1CCC2C31CCC(C3)C(C2=C)(C)C","IJGMVUXEZUEDJR-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)","OC(=O)C1CCC2C31CCC(C3)C(C2=C)(C)C","C15H22O2",0,"234.161979944","235.169256396","257.151201024","252.195805502","233.154703492",293.17583286,4.355,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99160",{"$error":"#N/A"},"5-methyl-2-nitrobenzyl alcohol",{"$error":"#N/A"},"66424-92-8",{"$error":"#N/A"},"Cc1ccc(c(CO)c1)[N+]([O-])=O",false,"reach_annex_iii","IKEYTRGLCHZQHO-UHFFFAOYSA-N","InChI=1S/C8H9NO3/c1-6-2-3-8(9(11)12)7(4-6)5-10/h2-4,10H,5H2,1H3","OCc1cc(C)ccc1[N+](=O)[O-]","IKEYTRGLCHZQHO-UHFFFAOYSA-N","InChI=1S/C8H9NO3/c1-6-2-3-8(9(11)12)7(4-6)5-10/h2-4,10H,5H2,1H3","OCc1cc(C)ccc1[N+](=O)[O-]","C8H9N1O3",0,"167.058243158","168.06551961","190.047464238","185.092068716","166.050966706",226.072096074,1.54,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85691",{"$error":"#N/A"},"(6R-trans)-3-(acetoxymethyl)-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",{"$error":"#N/A"},"58684-54-1",{"$error":"#N/A"},"CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CC(=O)CCl)C2=O)C(O)=O",false,"reach_annex_iii","IKRWLWZYTNQCOD-UHFFFAOYSA-N","InChI=1S/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h10,13H,2-5H2,1H3,(H,16,20)(H,22,23)","ClCC(=O)CC(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C","IKRWLWZYTNQCOD-UHFFFAOYSA-N","InChI=1S/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h10,13H,2-5H2,1H3,(H,16,20)(H,22,23)","ClCC(=O)CC(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C","C14H15Cl1N2O7S1",0,"390.02884928","391.036125732","413.01807036","408.062674838","389.021572828",449.042702196,-0.0820000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137308","137309","Ethyl 3-(chlorocarbonyl)-5-nitrobenzoate",{"$error":"#N/A"},"93951-16-7",{"$error":"#N/A"},"CCOC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)C(Cl)=O;CCOC(=O)c1cc(cc(c1)[N+]([O-])=O)C(Cl)=O",false,"kemimarket;reach_annex_iii","ILPBPWRYTWVDGD-UHFFFAOYSA-N","InChI=1S/C10H8ClNO5/c1-2-17-10(14)7-3-6(9(11)13)4-8(5-7)12(15)16/h3-5H,2H2,1H3","CCOC(=O)c1cc(cc(c1)C(=O)Cl)[N+](=O)[O-]","ILPBPWRYTWVDGD-UHFFFAOYSA-N","InChI=1S/C10H8ClNO5/c1-2-17-10(14)7-3-6(9(11)13)4-8(5-7)12(15)16/h3-5H,2H2,1H3","CCOC(=O)c1cc(cc(c1)C(=O)Cl)[N+](=O)[O-]","C10H8Cl1N1O5",0,"257.009100076","258.016376528","279.998321156","275.042925634","256.001823624",316.022952992,2.546,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["12672","12673;12674;12675","Triflusulfuron-methyl","[Name confidential or not available];Benzoic acid, 2-[[[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]carbonyl]amino]sulfonyl]-3-methyl-, methyl ester","126535-15-7",{"$error":"#N/A"},"CC1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C)C(=O)OC;COC(=O)C1=C(C(C)=CC=C1)S(=O)(=O)NC(=O)NC1=NC(=NC(OCC(F)(F)F)=N1)N(C)C;COC(=O)c1cccc(C)c1[S](=O)(=O)NC(=O)Nc2nc(OCC(F)(F)F)nc(n2)N(C)C;O=C(OC)c1cccc(c1S(=O)(=O)NC(=O)Nc2nc(nc(OCC(F)(F)F)n2)N(C)C)C",false,"efsa;dntscreen;kemimarket;massbankref;mzclouddb;stoffident;toxcast;ujibade;t3db;reach_annex_iii;cp_cat;norman","IMEVJVISCHQJRM-UHFFFAOYSA-N","InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)","COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C","IMEVJVISCHQJRM-UHFFFAOYSA-N","InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)","COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C","C17H19F3N6O6S1",0,"492.103887718","493.11116417","515.093108798","510.137713276","491.096611266",551.117740634,3.593,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 32; active_ingredient = 3; agricultural = 3; food_additive = 3; animal = 2; food_residue = 2; pesticide_ACToRUseDB = 2; crop = 1; feed = 1; flavor = 1; ground_water_contaminant = 1; hunting = 1; industrial_manufacturing_ACToRUseDB = 1; pesticide_conventional = 1","ACToR Assays and Lists = 33; SPIN NACE = 4; ACToR UseDB = 3; SPIN UC62 = 3"]
["30479","30480;66576","(1,1'-Biphenyl)-2,2'-diol","2,2'-Dihydroxybiphenyl = 2,2'-Biphenol;Biphenyl-2,2'-diol;2 , 2'-dihydroxybiphenyl;2-(4-Morpholinyl)benzothiazole;2-(4-Morpholinyl)benzothiazole|4-(1,3-benzothiazol-2-yl)morpholine;2,2'-dihydroxy-1,1'-biphenyl","1806-29-7","4225-26-7","OC1=C(C=CC=C1)C1=C(O)C=CC=C1;Oc1ccccc1c2ccccc2O;Oc1ccccc1-c1ccccc1O",false,"kemimarket;stoffident;reach_annex_iii;ec_eds;tedx2;norman","IMHDGJOMLMDPJN-UHFFFAOYSA-N","InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H","Oc1ccccc1c1ccccc1O","IMHDGJOMLMDPJN-UHFFFAOYSA-N","InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H","Oc1ccccc1c1ccccc1O","C12H10O2",0,"186.06807956","187.075356012","209.05730064","204.101905118","185.060803108",245.081932476,3.15,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7086",{"$error":"#N/A"},"4-methyl-1,3-dioxane",{"$error":"#N/A"},"1120-97-4",{"$error":"#N/A"},"CC1CCOCO1",false,"reach_annex_iii","INCCMBMMWVKEGJ-UHFFFAOYSA-N","InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3","CC1CCOCO1","INCCMBMMWVKEGJ-UHFFFAOYSA-N","InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3","CC1CCOCO1","C5H10O2",0,"102.06807956","103.075356012","125.05730064","120.101905118","101.060803108",161.081932476,0.575,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6088",{"$error":"#N/A"},"2-Propenoic acid, 2-methyl-, C12-20-alkyl esters, polymers with isodecyl methacrylate, Me methacrylate and vinylpyrrolidone",{"$error":"#N/A"},"110015-93-5",{"$error":"#N/A"},"COC(=O)C(C)=C.CC(C)CCCCCCCCC(=C)C(O)=O.CC(=C)C(O)=O.C=CN1CCCC1=O",true,"cp_cat","INKMRQOCHXZELU-UHFFFAOYSA-N","InChI=1S/C14H26O2/c1-12(2)10-8-6-4-5-7-9-11-13(3)14(15)16/h12H,3-11H2,1-2H3,(H,15,16)","CC(CCCCCCCCC(=C)C(=O)O)C","INKMRQOCHXZELU-UHFFFAOYSA-N","InChI=1S/C14H26O2/c1-12(2)10-8-6-4-5-7-9-11-13(3)14(15)16/h12H,3-11H2,1-2H3,(H,15,16)","CC(CCCCCCCCC(=C)C(=O)O)C","C14H26O2",0,"226.193280072","227.200556524","249.182501152","244.22710563","225.18600362",285.207132988,5.917,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127041",{"$error":"#N/A"},"Sodium 2,6-diaminotoluene-3-sulphonate",{"$error":"#N/A"},"85135-99-5",{"$error":"#N/A"},"[Na+].Cc1c(N)ccc(c1N)[S]([O-])(=O)=O",false,"reach_annex_iii","IOQHNUAONVMDLT-UHFFFAOYSA-N","InChI=1S/C7H10N2O3S/c1-4-5(8)2-3-6(7(4)9)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)","Nc1ccc(c(c1C)N)S(=O)(=O)O","IOQHNUAONVMDLT-UHFFFAOYSA-N","InChI=1S/C7H10N2O3S/c1-4-5(8)2-3-6(7(4)9)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)","Nc1ccc(c(c1C)N)S(=O)(=O)O","C7H10N2O3S1",0,"202.04121293","203.048489382","225.03043401","220.075038488","201.033936478",261.055065846,0.495,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112449",{"$error":"#N/A"},"3-(trifluoromethyl)benzophenone",{"$error":"#N/A"},"728-81-4",{"$error":"#N/A"},"FC(F)(F)c1cccc(c1)C(=O)c2ccccc2",false,"reach_annex_iii","IOXDAYKKVHAKSX-UHFFFAOYSA-N","InChI=1S/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H","O=C(c1cccc(c1)C(F)(F)F)c1ccccc1","IOXDAYKKVHAKSX-UHFFFAOYSA-N","InChI=1S/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H","O=C(c1cccc(c1)C(F)(F)F)c1ccccc1","C14H9F3O1",0,"250.060549508","251.06782596","273.049770588","268.094375066","249.053273056",309.074402424,4.501,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6944",{"$error":"#N/A"},"decanoyl chloride","Decanoyl chloride","112-13-0",{"$error":"#N/A"},"CCCCCCCCCC(Cl)=O",false,"kemimarket;stoffident;norman","IPIVAXLHTVNRBS-UHFFFAOYSA-N","InChI=1S/C10H19ClO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3","CCCCCCCCCC(=O)Cl","IPIVAXLHTVNRBS-UHFFFAOYSA-N","InChI=1S/C10H19ClO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3","CCCCCCCCCC(=O)Cl","C10H19Cl1O1",0,"190.112442938","191.11971939","213.101664018","208.146268496","189.105166486",249.126295854,4.817,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75301",{"$error":"#N/A"},"3-hydroxy-4-[(2-hydroxyphenyl)azo]-N-(2,4-xylyl)naphthalene-2-carboxamide",{"$error":"#N/A"},"523-67-1",{"$error":"#N/A"},"Cc1ccc(NC(=O)C2=Cc3ccccc3C(=N/Nc4ccccc4O)/C2=O)c(C)c1",false,"reach_annex_iii","IQDRIFIMRVYCHN-UHFFFAOYSA-N","InChI=1S/C25H21N3O3/c1-15-11-12-20(16(2)13-15)26-25(31)19-14-17-7-3-4-8-18(17)23(24(19)30)28-27-21-9-5-6-10-22(21)29/h3-14,23,29H,1-2H3,(H,26,31)","Cc1ccc(c(c1)C)NC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1ccccc1O","IQDRIFIMRVYCHN-BYYHNAKLSA-N","InChI=1S/C25H21N3O3/c1-15-11-12-20(16(2)13-15)26-25(31)19-14-17-7-3-4-8-18(17)23(24(19)30)28-27-21-9-5-6-10-22(21)29/h3-14,23,29H,1-2H3,(H,26,31)/b28-27+","Cc1ccc(c(c1)C)NC(=O)C1=Cc2ccccc2C(C1=O)/N=N/c1ccccc1O","C25H21N3O3",0,"411.158291562","412.165568014","434.147512642","429.19211712","410.15101511",470.172144478,4.906,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["94255","94256","Pyridine, 2-[1-methyl-2-(3-methylbutyl)hydrazino]-","2-(2-isopentyl-1-methylhydrazino)pyridine","63467-97-0",{"$error":"#N/A"},"CC(C)CCNN(C)C1=NC=CC=C1;CC(C)CCNN(C)c1ccccn1",false,"kemimarket;reach_annex_iii","IQPZCFUMELJXPS-UHFFFAOYSA-N","InChI=1S/C11H19N3/c1-10(2)7-9-13-14(3)11-6-4-5-8-12-11/h4-6,8,10,13H,7,9H2,1-3H3","CC(CCNN(c1ccccn1)C)C","IQPZCFUMELJXPS-UHFFFAOYSA-N","InChI=1S/C11H19N3/c1-10(2)7-9-13-14(3)11-6-4-5-8-12-11/h4-6,8,10,13H,7,9H2,1-3H3","CC(CCNN(c1ccccn1)C)C","C11H19N3",0,"193.157897638","194.16517409","216.147118718","211.191723196","192.150621186",252.171750554,2.889,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66487",{"$error":"#N/A"},"Pentafluoropropionaldehyde",{"$error":"#N/A"},"422-06-0",{"$error":"#N/A"},"FC(F)(F)C(F)(F)C=O",false,"reach_annex_iii","IRPGOXJVTQTAAN-UHFFFAOYSA-N","InChI=1S/C3HF5O/c4-2(5,1-9)3(6,7)8/h1H","O=CC(C(F)(F)F)(F)F","IRPGOXJVTQTAAN-UHFFFAOYSA-N","InChI=1S/C3HF5O/c4-2(5,1-9)3(6,7)8/h1H","O=CC(C(F)(F)F)(F)F","C3H1F5O1",0,"147.994755652","149.002032104","170.983976732","166.02858121","146.9874792",207.008608568,1.914,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76491","81549;116829;116830","[R-(R*,S*)]-a-[1-(ethylmethylamino)ethyl]benzyl alcohol hydrochloride","Etafedrine hydrochloride;Etafedrine;etafedrine","530-35-8","5591-29-7;7681-79-0","[Cl-].CC[NH+](C)C(C)C(O)c1ccccc1;[H+].[Cl-].CCN(C)C(C)C(O)c1ccccc1;CCN(C)C(C)C(O)c1ccccc1",false,"reach_annex_iii;cp_cat;norman","IRVLBORJKFZWMI-UHFFFAOYSA-N","InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3","CCN(C(C(c1ccccc1)O)C)C","IRVLBORJKFZWMI-UHFFFAOYSA-N","InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3","CCN(C(C(c1ccccc1)O)C)C","C12H19N1O1",0,"193.146664238","194.15394069","216.135885318","211.180489796","192.139387786",252.160517154,2.05,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66653","66654","4-Phenyl-1,2,4-triazoline-3,5-dione","4-phenyl-3H-1,2,4-triazole-3,5(4H)-dione","4233-33-4",{"$error":"#N/A"},"O=C1N=NC(=O)N1C1=CC=CC=C1;O=C1N=NC(=O)N1c2ccccc2",false,"kemimarket;reach_annex_iii","ISULLEUFOQSBGY-UHFFFAOYSA-N","InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H","O=C1N=NC(=O)N1c1ccccc1","ISULLEUFOQSBGY-UHFFFAOYSA-N","InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H","O=C1N=NC(=O)N1c1ccccc1","C8H5N3O2",0,"175.03817643","176.045452882","198.02739751","193.072001988","174.030899978",234.052029346,0.34,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114677",{"$error":"#N/A"},"3,7-dimethylocta-1,3,6-trien-1-yl acetate",{"$error":"#N/A"},"74514-25-3",{"$error":"#N/A"},"CC(=O)O\\C=C\\C(C)=C\\CC=C(C)C",false,"reach_annex_iii","ITCDJGPMQHIRKQ-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6-9H,5H2,1-4H3","CC(=CCC=C(C)C)C=COC(=O)C","ITCDJGPMQHIRKQ-WSMCZHAYSA-N","InChI=1S/C12H18O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6-9H,5H2,1-4H3/b9-8+,11-7+","C/C(=C\\CC=C(C)C)/C=C/OC(=O)C","C12H18O2",0,"194.130679816","195.137956268","217.119900896","212.164505374","193.123403364",253.144532732,3.535,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50578","50579;50580","2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane","HPTE;Bis-OH-Methoxychlor = 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane (HTPE; HPTE);Bis-OH-Methoxychlor = 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane (HTPE)","2971-36-0",{"$error":"#N/A"},"OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C(Cl)(Cl)Cl;Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl;Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl",false,"dntscreen;stoffident;tox21sl;toxcast;t3db;norman;ec_eds;tedx2","IUGDILGOLSSKNE-UHFFFAOYSA-N","InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H","ClC(C(c1ccc(cc1)O)c1ccc(cc1)O)(Cl)Cl","IUGDILGOLSSKNE-UHFFFAOYSA-N","InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H","ClC(C(c1ccc(cc1)O)c1ccc(cc1)O)(Cl)Cl","C14H11Cl3O2",0,"315.982462722","316.989739174","338.971683802","334.01628828","314.97518627",374.996315638,4.592,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53260","53261;53262;53263;53264","PCB-118","2,3',4,4',5-Pentachlorobiphenyl;2,3,4,4,5-pentachlorobiphenyl;PCB 118 (2,3',4,4',5-pentachlorobiphenyl);2 , 3' , 4 , 4' , 5-pentachlorobiphenyl","31508-00-6",{"$error":"#N/A"},"C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl;ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1;ClC1=CC=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl;Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl;Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)cc2Cl",false,"efsa;nemilist;nistsrm2585;oehha;stoffident;t3db;norman;reach_annex_iii;cp_cat;ec_eds;tedx2","IUTPYMGCWINGEY-UHFFFAOYSA-N","InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H","Clc1cc(Cl)c(cc1c1ccc(c(c1)Cl)Cl)Cl","IUTPYMGCWINGEY-UHFFFAOYSA-N","InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H","Clc1cc(Cl)c(cc1c1ccc(c(c1)Cl)Cl)Cl","C12H5Cl5",0,"323.88338871","324.890665162","346.87260979","341.917214268","322.876112258",382.897241626,7.072,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"polychlorinated_biphenyl_pcb = 1; prohibited_US = 1","Human Toxome Project (HTP) = 1"]
["120959","120960;143518","Alitame- parent","Alitame","80863-62-3","99016-42-9","C[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C;C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N;O.O.O.O.O.C[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C.C[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C",false,"massbankref;norman;dntscreen","IVBOUFAWPCPFTQ-UHFFFAOYSA-N","InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)","OC(=O)CC(C(=O)NC(C(=O)NC1C(C)(C)SC1(C)C)C)N","IVBOUFAWPCPFTQ-SFYZADRCSA-N","InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1","OC(=O)C[C@@H](C(=O)N[C@@H](C(=O)NC1C(C)(C)SC1(C)C)C)N","C14H25N3O4S1",0,"331.15657704","332.163853492","354.14579812","349.190402598","330.149300588",390.170429956,0.129,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77431","77432","1,2-Diamino-4,5-dichlorobenzene","4,5-dichloro-o-phenylenediamine","5348-42-5",{"$error":"#N/A"},"NC1=CC(Cl)=C(Cl)C=C1N;Nc1cc(Cl)c(Cl)cc1N",false,"kemimarket;reach_annex_iii","IWFHBRFJOHTIPU-UHFFFAOYSA-N","InChI=1S/C6H6Cl2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2","Nc1cc(Cl)c(cc1N)Cl","IWFHBRFJOHTIPU-UHFFFAOYSA-N","InChI=1S/C6H6Cl2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2","Nc1cc(Cl)c(cc1N)Cl","C6H6Cl2N2",0,"175.990803632","176.998080084","198.980024712","194.02462919","174.98352718",235.004656548,1.632,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124522",{"$error":"#N/A"},"2-((((Dodecylthio)acetyl)oxy)methyl)-2-ethyl-1,3-propanediyl bis((dodecylthio)acetate)","2-[[[(dodecylthio)acetyl]oxy]methyl]-2-ethyl-1,3-propanediyl bis[(dodecylthio)acetate]","84145-14-2",{"$error":"#N/A"},"CCCCCCCCCCCCSCC(=O)OCC(CC)(COC(=O)CSCCCCCCCCCCCC)COC(=O)CSCCCCCCCCCCCC",false,"kemimarket","IWTDFMOKKXHPON-UHFFFAOYSA-N","InChI=1S/C48H92O6S3/c1-5-9-12-15-18-21-24-27-30-33-36-55-39-45(49)52-42-48(8-4,43-53-46(50)40-56-37-34-31-28-25-22-19-16-13-10-6-2)44-54-47(51)41-57-38-35-32-29-26-23-20-17-14-11-7-3/h5-44H2,1-4H3","CCCCCCCCCCCCSCC(=O)OCC(COC(=O)CSCCCCCCCCCCCC)(COC(=O)CSCCCCCCCCCCCC)CC","IWTDFMOKKXHPON-UHFFFAOYSA-N","InChI=1S/C48H92O6S3/c1-5-9-12-15-18-21-24-27-30-33-36-55-39-45(49)52-42-48(8-4,43-53-46(50)40-56-37-34-31-28-25-22-19-16-13-10-6-2)44-54-47(51)41-57-38-35-32-29-26-23-20-17-14-11-7-3/h5-44H2,1-4H3","CCCCCCCCCCCCSCC(=O)OCC(COC(=O)CSCCCCCCCCCCCC)(COC(=O)CSCCCCCCCCCCCC)CC","C48H92O6S3",0,"860.605602854","861.612879306","883.594823934","878.639428412","859.598326402",919.61945577,20.534,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["130147","130148","4-Methyl-9H-thioxanthen-9-one","4-methyl-9H-thioxanthen-9-one","87548-97-8",{"$error":"#N/A"},"CC1=C2SC3=CC=CC=C3C(=O)C2=CC=C1;Cc1cccc2C(=O)c3ccccc3Sc12",false,"kemimarket;reach_annex_iii","IXBNDVAWTMCRPT-UHFFFAOYSA-N","InChI=1S/C14H10OS/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3","Cc1cccc2c1sc1ccccc1c2=O","IXBNDVAWTMCRPT-UHFFFAOYSA-N","InChI=1S/C14H10OS/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3","Cc1cccc2c1sc1ccccc1c2=O","C14H10O1S1",0,"226.04523567","227.052512122","249.03445675","244.079061228","225.037959218",285.059088586,4.258,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122107","122108","3 beta,5 beta-Dihydroxy-15 beta,16 beta-methylene-5 beta-androst-6-en-17-one                     ","(2S,4aR,4bS,6aS,7aS,8aS,8bS,10aR)-2,10a-Dihydroxy-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,8c,10a-tetradecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-7(1H)-one","82543-15-5",{"$error":"#N/A"},"C[C@]12CC[C@H]3[C@@H](C=C[C@@]4(C[C@H](CC[C@]34C)O)O)[C@@H]1[C@@H]1C[C@@H]1C2=O;C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O",false,"norman;kemimarket;kwrsjerps;stoffident","IYCDFUCBUZDDIU-UHFFFAOYSA-N","InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3","OC1CCC2(C(C1)(O)C=CC1C2CCC2(C1C1CC1C2=O)C)C","IYCDFUCBUZDDIU-MBYPHNFESA-N","InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1","O[C@H]1CC[C@]2([C@](C1)(O)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1C2=O)C)C","C20H28O3",0,"316.203844756","317.211121208","339.193065836","334.237670314","315.196568304",375.217697672,1.666,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76618",{"$error":"#N/A"},"14-(p-isooctylphenoxy)-3,6,9,12-tetraoxatetradecan-1-ol",{"$error":"#N/A"},"53061-21-5",{"$error":"#N/A"},"CC(C)CCCCCc1ccc(OCCOCCOCCOCCOCCO)cc1",false,"reach_annex_iii","IYOVNRHKIGBOOO-UHFFFAOYSA-N","InChI=1S/C24H42O6/c1-22(2)6-4-3-5-7-23-8-10-24(11-9-23)30-21-20-29-19-18-28-17-16-27-15-14-26-13-12-25/h8-11,22,25H,3-7,12-21H2,1-2H3","OCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCC(C)C","IYOVNRHKIGBOOO-UHFFFAOYSA-N","InChI=1S/C24H42O6/c1-22(2)6-4-3-5-7-23-8-10-24(11-9-23)30-21-20-29-19-18-28-17-16-27-15-14-26-13-12-25/h8-11,22,25H,3-7,12-21H2,1-2H3","OCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCC(C)C","C24H42O6",0,"426.298139064","427.305415516","449.287360144","444.331964622","425.290862612",485.31199198,4.722,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104327",{"$error":"#N/A"},"1-benzyloxy-4-(1-methyl-1-phenylethyl)benzene",{"$error":"#N/A"},"68443-34-5",{"$error":"#N/A"},"CC(C)(c1ccccc1)c2ccc(OCc3ccccc3)cc2",false,"reach_annex_iii","IZLBYQPKAHATAF-UHFFFAOYSA-N","InChI=1S/C22H22O/c1-22(2,19-11-7-4-8-12-19)20-13-15-21(16-14-20)23-17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3","CC(c1ccccc1)(c1ccc(cc1)OCc1ccccc1)C","IZLBYQPKAHATAF-UHFFFAOYSA-N","InChI=1S/C22H22O/c1-22(2,19-11-7-4-8-12-19)20-13-15-21(16-14-20)23-17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3","CC(c1ccccc1)(c1ccc(cc1)OCc1ccccc1)C","C22H22O1",0,"302.167065324","303.174341776","325.156286404","320.200890882","301.159788872",361.18091824,6.959,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14142","14143;47893;49876;57697;117882;117883;129846;129847","Sodium pentachlorophenate","sodium pentachlorophenolate;Sodium pentachlorophenolate;Sodium pentachlorophenolate monohydrate;zinc bis(pentachlorophenolate);pentachlorophenol, compound with [1R-(1?,4a?,10a?)]-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthrene-1-methylamine (1:1);Potassium pentachlorophenate;potassium pentachlorophenolate;Potassium pentachlorophenolate;Pentachlorophenol;pentachlorophenol;Pentachlorophenol (PCP)","131-52-2","27735-64-4;2917-32-0;35109-57-0;7778-73-6;87-86-5","[Na+].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl;[Na+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl;O.[Na+].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl;[Zn++].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[O-]c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl;CC(C)c1ccc2c(CCC3[C@](C)(CN)CCC[C@]23C)c1.Oc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl;[K+].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl;[K+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl;OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl;Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",false,"kemimarket;nioshicsc;stockholm;trirelease;reach_annex_iii;cp_cat;atsdrlst;dntscreen;iris;massbankref;mzclouddb;nemilist;nioshidlh;nioshnpg;normanct15;oehha;scdm;stoffident;tox21sl;toxcast;id.airpollutants;t3db;norman;ec_eds;tedx2","IZUPBVBPLAPZRR-UHFFFAOYSA-N","InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl","IZUPBVBPLAPZRR-UHFFFAOYSA-N","InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl","C6H1Cl5O1",0,"263.847003202","264.854279654","286.836224282","281.88082876","262.83972675",322.860856118,4.726,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antimicrobial = 62","antimicrobial = 62","pesticide = 38; food_residue = 7; active_ingredient = 5; automotive = 4; antimicrobial = 3; manufacturing = 3; cosmetics = 2; detected = 2; personal_care = 2; prohibited_ASEAN = 2; agrochemical = 1; antimicrobial_ACToRUseDB = 1; biocide = 1; colorant = 1; consumer_use = 1; consumer_use_ACToRUseDB = 1; drinking_water_contaminant = 1; electronics = 1; fertilizer = 1; food_contact = 1; industrial_manufacturing_ACToRUseDB = 1; personal_care_ACToRUseDB = 1; pesticide_ACToRUseDB = 1; restricted_US = 1","ACToR Assays and Lists = 50; ACToR UseDB = 5; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 1; Human Toxome Project (HTP) = 1; KemI = 1; SPIN UC62 = 1"]
["83800",{"$error":"#N/A"},"Butyl oct-2-enoate","butyl oct-2-enoate","57403-32-4",{"$error":"#N/A"},"CCCCCC=CC(=O)OCCCC",false,"efsa","JACBBOONWJFMBB-UHFFFAOYSA-N","InChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h9-10H,3-8,11H2,1-2H3","CCCCCC=CC(=O)OCCCC","JACBBOONWJFMBB-UHFFFAOYSA-N","InChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h9-10H,3-8,11H2,1-2H3","CCCCCC=CC(=O)OCCCC","C12H22O2",0,"198.161979944","199.169256396","221.151201024","216.195805502","197.154703492",257.17583286,4.578,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115459",{"$error":"#N/A"},"N,N'-(9,10-Dihydro-9,10-dioxoanthracene-1,5-diyl)bis(4-methoxybenzamide)","N,N'-(9,10-dihydro-9,10-dioxoanthracene-1,5-diyl)bis[4-methoxybenzamide]","75311-81-8",{"$error":"#N/A"},"COC1=CC=C(C=C1)C(=O)NC1=CC=CC2=C1C(=O)C1=C(C(NC(=O)C3=CC=C(OC)C=C3)=CC=C1)C2=O",false,"kemimarket","JAXCBQWXGCQMLT-UHFFFAOYSA-N","InChI=1S/C30H22N2O6/c1-37-19-13-9-17(10-14-19)29(35)31-23-7-3-5-21-25(23)27(33)22-6-4-8-24(26(22)28(21)34)32-30(36)18-11-15-20(38-2)16-12-18/h3-16H,1-2H3,(H,31,35)(H,32,36)","COc1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccc(cc1)OC","JAXCBQWXGCQMLT-UHFFFAOYSA-N","InChI=1S/C30H22N2O6/c1-37-19-13-9-17(10-14-19)29(35)31-23-7-3-5-21-25(23)27(33)22-6-4-8-24(26(22)28(21)34)32-30(36)18-11-15-20(38-2)16-12-18/h3-16H,1-2H3,(H,31,35)(H,32,36)","COc1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccc(cc1)OC","C30H22N2O6",0,"506.147786444","507.155062896","529.137007524","524.181612002","505.140509992",565.16163936,4.88,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81592","81593","(2-Chloro-4-nitrophenyl)hydrazine","(2-chloro-4-nitrophenyl)hydrazine","55950-68-0",{"$error":"#N/A"},"NNC1=C(Cl)C=C(C=C1)[N+]([O-])=O;NNc1ccc(cc1Cl)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","JBFZYCIJRNJFOG-UHFFFAOYSA-N","InChI=1S/C6H6ClN3O2/c7-5-3-4(10(11)12)1-2-6(5)9-8/h1-3,9H,8H2","NNc1ccc(cc1Cl)[N+](=O)[O-]","JBFZYCIJRNJFOG-UHFFFAOYSA-N","InChI=1S/C6H6ClN3O2/c7-5-3-4(10(11)12)1-2-6(5)9-8/h1-3,9H,8H2","NNc1ccc(cc1Cl)[N+](=O)[O-]","C6H6Cl1N3O2",0,"187.014854172","188.022130624","210.004075252","205.04867973","186.00757772",246.028707088,1.29,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29310",{"$error":"#N/A"},"Tetrahydro-4-methoxy-5,5-dimethyl-1H-pyrimidin-2-one",{"$error":"#N/A"},"17496-94-5",{"$error":"#N/A"},"COC1NC(=O)NCC1(C)C",false,"reach_annex_iii","JCAFJPDEUMZITK-UHFFFAOYSA-N","InChI=1S/C7H14N2O2/c1-7(2)4-8-6(10)9-5(7)11-3/h5H,4H2,1-3H3,(H2,8,9,10)","COC1NC(=O)NCC1(C)C","JCAFJPDEUMZITK-UHFFFAOYSA-N","InChI=1S/C7H14N2O2/c1-7(2)4-8-6(10)9-5(7)11-3/h5H,4H2,1-3H3,(H2,8,9,10)","COC1NC(=O)NCC1(C)C","C7H14N2O2",0,"158.105527708","159.11280416","181.094748788","176.139353266","157.098251256",217.119380624,0.174,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65483",{"$error":"#N/A"},"1,1,2,2-tetramethylcyclopropane","1,1,2,2-Tetramethylcyclopropane","4127-47-3",{"$error":"#N/A"},"CC1(C)CC1(C)C",false,"kemimarket;reach_annex_iii","JCHUCGKEGUAHEH-UHFFFAOYSA-N","InChI=1S/C7H14/c1-6(2)5-7(6,3)4/h5H2,1-4H3","CC1(C)CC1(C)C","JCHUCGKEGUAHEH-UHFFFAOYSA-N","InChI=1S/C7H14/c1-6(2)5-7(6,3)4/h5H2,1-4H3","CC1(C)CC1(C)C","C7H14",0,"98.109550448","99.1168269","121.098771528","116.143376006","97.102273996",157.123403364,3.935,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103767",{"$error":"#N/A"},"4-fluoro-3-phenoxybenzaldehyde",{"$error":"#N/A"},"68359-57-9",{"$error":"#N/A"},"Fc1ccc(C=O)cc1Oc2ccccc2",false,"reach_annex_iii;cp_cat","JDICMOLUAHZVDS-UHFFFAOYSA-N","InChI=1S/C13H9FO2/c14-12-7-6-10(9-15)8-13(12)16-11-4-2-1-3-5-11/h1-9H","O=Cc1ccc(c(c1)Oc1ccccc1)F","JDICMOLUAHZVDS-UHFFFAOYSA-N","InChI=1S/C13H9FO2/c14-12-7-6-10(9-15)8-13(12)16-11-4-2-1-3-5-11/h1-9H","O=Cc1ccc(c(c1)Oc1ccccc1)F","C13H9F1O2",0,"216.058657728","217.06593418","239.047878808","234.092483286","215.051381276",275.072510644,3.36,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"agricultural = 1","EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1"]
["62697",{"$error":"#N/A"},"methyl hydrogen succinate","Methyl hydrogen succinate;Monomethyl succinate","3878-55-5",{"$error":"#N/A"},"COC(=O)CCC(O)=O",false,"kemimarket;reach_annex_iii;cp_cat","JDRMYOQETPMYQX-UHFFFAOYSA-N","InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)","COC(=O)CCC(=O)O","JDRMYOQETPMYQX-UHFFFAOYSA-N","InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)","COC(=O)CCC(=O)O","C5H8O4",0,"132.042258736","133.049535188","155.031479816","150.076084294","131.034982284",191.056111652,-0.389,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; chemical = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["111959","111960;111961","2-Propenoic acid, 2-[methyl[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13, 14,14,14-pentacosafluorotetradecyl)sulfonyl]amino]ethyl ester (TSCA, NDSL)","2-[methyl[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl)sulphonyl]amino]ethyl acrylate;2-Propenoic acid, 2-[methyl[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl)sulfonyl]amino]ethyl ester","72276-06-3",{"$error":"#N/A"},"C(N([S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C;CN(CCOC(=O)C=C)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;CN(CCOC(=O)C=C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"norman;reach_annex_iii;kemimarket;pfastrier;sfishfluoro","JDZXXQOQZYTYCL-UHFFFAOYSA-N","InChI=1S/C20H14F25NO4S/c1-3-8(47)50-6-5-46(2)51(48,49)7-4-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3H,1,4-7H2,2H3","C=CC(=O)OCCN(S(=O)(=O)CCC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C","JDZXXQOQZYTYCL-UHFFFAOYSA-N","InChI=1S/C20H14F25NO4S/c1-3-8(47)50-6-5-46(2)51(48,49)7-4-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3H,1,4-7H2,2H3","C=CC(=O)OCCN(S(=O)(=O)CCC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C","C20H14F25N1O4S1",0,"839.024433668","840.03171012","862.013654748","857.058259226","838.017157216",898.038286584,11.389,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69350",{"$error":"#N/A"},"Silane, chlorotriethoxy-",{"$error":"#N/A"},"4667-99-6",{"$error":"#N/A"},"CCO[Si](Cl)(OCC)OCC",false,"kemimarket","JEZFASCUIZYYEV-UHFFFAOYSA-N","InChI=1S/C6H15ClO3Si/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","CCO[Si](OCC)(OCC)Cl","JEZFASCUIZYYEV-UHFFFAOYSA-N","InChI=1S/C6H15ClO3Si/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","CCO[Si](OCC)(OCC)Cl","C6H15Cl1O3Si1",0,"198.04789854","199.055174992","221.03711962","216.081724098","197.040622088",257.061751456,1.937,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["48267",{"$error":"#N/A"},"Phenylacetylglutamine","phenylacetylglutamine","28047-15-6",{"$error":"#N/A"},"NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O",false,"cp_cat","JFLIEFSWGNOPJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)","O=C(Cc1ccccc1)NC(C(=O)O)CCC(=O)N","JFLIEFSWGNOPJJ-UHFFFAOYSA-N","InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)","O=C(Cc1ccccc1)NC(C(=O)O)CCC(=O)N","C13H16N2O4",0,"264.111007012","265.118283464","287.100228092","282.14483257","263.10373056",323.124859928,-0.106,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29058","84289","3-ethyl-2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)prop-1-enyl]benzothiazolium bromide","ALAZANINE TRICLOFENATE","17389-14-9","5779-59-9","[Br-].CCN1/C(Sc2ccccc12)=C/C=Cc3sc4ccccc4[n+]3CC;CCN1\\C(Sc2ccccc12)=C/C=Cc3sc4ccccc4[n+]3CC.Oc5cc(Cl)c(Cl)cc5Cl.Oc6cc(Cl)c(Cl)cc6Cl.Oc7cc(Cl)c(Cl)cc7Cl",false,"reach_annex_iii;cp_cat","JGLWGLKNDHZFAP-UHFFFAOYSA-N","InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1","CC[n+]1c(C=CC=c2sc3c(n2CC)cccc3)sc2c1cccc2","JGLWGLKNDHZFAP-UHFFFAOYSA-N","InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1","CC[n+]1c(C=C/C=c/2\\sc3c(n2CC)cccc3)sc2c1cccc2","C21H21N2S2",1,"365.114615152","366.121891604","388.103836232","383.14844071","364.1073387",424.128468068,6.302,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102685","102686","6-tert-Butylquinoline","6-tert-butylquinoline","68141-13-9",{"$error":"#N/A"},"CC(C)(C)C1=CC=C2N=CC=CC2=C1;CC(C)(C)c1ccc2ncccc2c1",false,"kemimarket;reach_annex_iii;cp_cat","JHAWWJQGHKGXHA-UHFFFAOYSA-N","InChI=1S/C13H15N/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12/h4-9H,1-3H3","CC(c1ccc2c(c1)cccn2)(C)C","JHAWWJQGHKGXHA-UHFFFAOYSA-N","InChI=1S/C13H15N/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12/h4-9H,1-3H3","CC(c1ccc2c(c1)cccn2)(C)C","C13H15N1",0,"185.12044949","186.127725942","208.10967057","203.154275048","184.113173038",244.134302406,3.942,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["64699",{"$error":"#N/A"},"Pyrrolidin-3-ol",{"$error":"#N/A"},"40499-83-0",{"$error":"#N/A"},"OC1CCNC1",false,"reach_annex_iii","JHHZLHWJQPUNKB-UHFFFAOYSA-N","InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2","OC1CNCC1","JHHZLHWJQPUNKB-UHFFFAOYSA-N","InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2","OC1CNCC1","C4H9N1O1",0,"87.068413918","88.07569037","110.057634998","105.102239476","86.061137466",146.082266834,-0.271,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51153","51154","1-[5-(butylsulphonyl)-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea","Buthiuron [ISO]","30043-55-1",{"$error":"#N/A"},"CCCC[S](=O)(=O)c1sc(nn1)N(C)C(=O)NC;CCCCS(=O)(=O)C1=NN=C(S1)N(C)C(=O)NC",false,"reach_annex_iii;kemimarket","JIGPTDXPKKMNCN-UHFFFAOYSA-N","InChI=1S/C9H16N4O3S2/c1-4-5-6-18(15,16)9-12-11-8(17-9)13(3)7(14)10-2/h4-6H2,1-3H3,(H,10,14)","CCCCS(=O)(=O)c1nnc(s1)N(C(=O)NC)C","JIGPTDXPKKMNCN-UHFFFAOYSA-N","InChI=1S/C9H16N4O3S2/c1-4-5-6-18(15,16)9-12-11-8(17-9)13(3)7(14)10-2/h4-6H2,1-3H3,(H,10,14)","CCCCS(=O)(=O)c1nnc(s1)N(C(=O)NC)C","C9H16N4O3S2",0,"292.066381872","293.073658324","315.055602952","310.10020743","291.05910542",351.080234788,1.148,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82597",{"$error":"#N/A"},"efrotomycin","Efrotomycin","56592-32-6",{"$error":"#N/A"},"CCC(C(=O)NC\\C=C\\C=C(/C)C(OC)C(C)C1OC(\\C=C\\C=C\\C=C(/C)C(=O)C2=C(O)N(C)C=CC2=O)C(O)C1O)C3(O)OC(\\C=C\\C=C\\C)C(C)(C)C(OC4OC(C)C(OC5OC(C)C(OC)C(O)C5OC)C(OC)C4O)C3O",false,"cp_cat","JIRSWBVPZFMMME-UHFFFAOYSA-N","InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-40,42-53,56-57,64-68,71H,16,29H2,1-14H3,(H,60,69)","CC=CC=CC1OC(O)(C(C(=O)NCC=CC=C(C(C(C2OC(C(C2O)O)C=CC=CC=C(C(=O)C2C(=O)C=CN(C2=O)C)C)C)OC)C)CC)C(C(C1(C)C)OC1OC(C)C(C(C1O)OC)OC1OC(C)C(C(C1OC)O)OC)O","JIRSWBVPZFMMME-OUYMVFBDSA-N","InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-40,42-53,56-57,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+","C/C=C/C=C/C1OC(O)(C(C(=O)NC/C=C/C=C(/C(C(C2OC(C(C2O)O)/C=C/C=C/C=C(/C(=O)C2C(=O)C=CN(C2=O)C)\\C)C)OC)\\C)CC)C(C(C1(C)C)OC1OC(C)C(C(C1O)OC)OC1OC(C)C(C(C1OC)O)OC)O","C59H88N2O20",0,"1144.593043236","1145.600319688","1167.582264316","1162.626868794","1143.585766784",1203.606896152,1.572,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79464",{"$error":"#N/A"},"2,2,4-trimethylpentane-1,3-diyl diformate",{"$error":"#N/A"},"5451-59-2",{"$error":"#N/A"},"CC(C)C(OC=O)C(C)(C)COC=O",false,"reach_annex_iii","JJSQUEVEQCZSTG-UHFFFAOYSA-N","InChI=1S/C10H18O4/c1-8(2)9(14-7-12)10(3,4)5-13-6-11/h6-9H,5H2,1-4H3","O=COCC(C(C(C)C)OC=O)(C)C","JJSQUEVEQCZSTG-UHFFFAOYSA-N","InChI=1S/C10H18O4/c1-8(2)9(14-7-12)10(3,4)5-13-6-11/h6-9H,5H2,1-4H3","O=COCC(C(C(C)C)OC=O)(C)C","C10H18O4",0,"202.120509056","203.127785508","225.109730136","220.154334614","201.113232604",261.134361972,1.965,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53117","53118","2-Methylpent-2-en-1-oic Acid.","2-methylpent-2-en-1-oic acid;2-METHYLPENT-2-ENOIC ACID;2-Methyl-2-pentenoic acid;2-Methylpent-2-en-1-oic acid","3142-72-1",{"$error":"#N/A"},"CCC=C(C)C(=O)O;CCC=C(C)C(O)=O",false,"efsa;eucosmetics;kemimarket","JJYWRQLLQAKNAD-UHFFFAOYSA-N","InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)","CC(=CCC)C(=O)O","JJYWRQLLQAKNAD-UHFFFAOYSA-N","InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)","CC(=CCC)C(=O)O","C6H10O2",0,"114.06807956","115.075356012","137.05730064","132.101905118","113.060803108",173.081932476,1.381,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 6","fragrance = 4; flavorant = 1; perfuming = 1","food_additive = 2; consumer_use = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["117153",{"$error":"#N/A"},"plomestane",{"$error":"#N/A"},"77016-85-4",{"$error":"#N/A"},"C[C@]12CC[C@H]3C(CCC4=CC(=O)CC[C@]34CC#C)[C@@H]1CCC2=O",false,"cp_cat","JKPDEYAOCSQBSZ-UHFFFAOYSA-N","InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3","C#CCC12CCC(=O)C=C1CCC1C2CCC2(C1CCC2=O)C","JKPDEYAOCSQBSZ-DWFCFSAGSA-N","InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16?,17-,18-,20-,21-/m0/s1","C#CC[C@]12CCC(=O)C=C1CCC1[C@@H]2CC[C@]2([C@H]1CCC2=O)C","C21H26O2",0,"310.193280072","311.200556524","333.182501152","328.22710563","309.18600362",369.207132988,3.031,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141794",{"$error":"#N/A"},"KK-42",{"$error":"#N/A"},"96108-89-3",{"$error":"#N/A"},"CC(C)=CCCC(C)=Cc1cncn1Cc1ccccc1",false,"norman","JLGZMQRNESBDEI-UHFFFAOYSA-N","InChI=1S/C19H24N2/c1-16(2)8-7-9-17(3)12-19-13-20-15-21(19)14-18-10-5-4-6-11-18/h4-6,8,10-13,15H,7,9,14H2,1-3H3","CC(=Cc1cncn1Cc1ccccc1)CCC=C(C)C","JLGZMQRNESBDEI-UHFFFAOYSA-N","InChI=1S/C19H24N2/c1-16(2)8-7-9-17(3)12-19-13-20-15-21(19)14-18-10-5-4-6-11-18/h4-6,8,10-13,15H,7,9,14H2,1-3H3","CC(=Cc1cncn1Cc1ccccc1)CCC=C(C)C","C19H24N2",0,"280.193948788","281.20122524","303.183169868","298.227774346","279.186672336",339.207801704,4.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50689",{"$error":"#N/A"},"Calcium 3-hydroxy-4-[[1-(sulphonatomethyl)-2-naphthyl]azo]-2-naphthoate",{"$error":"#N/A"},"29779-09-7",{"$error":"#N/A"},"[Ca++].[O-]C(=O)C1=Cc2ccccc2\\C(=N/Nc3ccc4ccccc4c3C[S]([O-])(=O)=O)C1=O",false,"reach_annex_iii","JLROOSCJQAKYLC-UHFFFAOYSA-N","InChI=1S/C22H16N2O6S/c25-21-17(22(26)27)11-14-6-2-4-8-16(14)20(21)24-23-19-10-9-13-5-1-3-7-15(13)18(19)12-31(28,29)30/h1-11,20H,12H2,(H,26,27)(H,28,29,30)","OC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1ccc2c(c1CS(=O)(=O)O)cccc2","JLROOSCJQAKYLC-WCWDXBQESA-N","InChI=1S/C22H16N2O6S/c25-21-17(22(26)27)11-14-6-2-4-8-16(14)20(21)24-23-19-10-9-13-5-1-3-7-15(13)18(19)12-31(28,29)30/h1-11,20H,12H2,(H,26,27)(H,28,29,30)/b24-23+","OC(=O)C1=Cc2ccccc2C(C1=O)/N=N/c1ccc2c(c1CS(=O)(=O)O)cccc2","C22H16N2O6S1",0,"436.072906982","437.080183434","459.062128062","454.10673254","435.06563053",495.086759898,3.574,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69575",{"$error":"#N/A"},"Marinobufagenin",{"$error":"#N/A"},"470-42-8",{"$error":"#N/A"},"CC12CCC3C(CCC4(O)CC(O)CCC34C)C11OC1CC2C1=COC(=O)C=C1",false,"t3db","JMNQTHQLNRILMH-UHFFFAOYSA-N","InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3","OC1CCC2(C(C1)(O)CCC1C2CCC2(C31OC3CC2c1ccc(=O)oc1)C)C","JMNQTHQLNRILMH-UHFFFAOYSA-N","InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3","OC1CCC2(C(C1)(O)CCC1C2CCC2(C31OC3CC2c1ccc(=O)oc1)C)C","C24H32O5",0,"400.224974124","401.232250576","423.214195204","418.258799682","399.217697672",459.23882704,3.244,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["126299","126300","N-(2-Chloroethyl)-2-nitrobenzamide","N-(2-chloroethyl)-2-nitrobenzamide","84946-21-4",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=CC=C1C(=O)NCCCl;[O-][N+](=O)c1ccccc1C(=O)NCCCl",false,"kemimarket;reach_annex_iii","JMTMTKFVHPTYCR-UHFFFAOYSA-N","InChI=1S/C9H9ClN2O3/c10-5-6-11-9(13)7-3-1-2-4-8(7)12(14)15/h1-4H,5-6H2,(H,11,13)","ClCCNC(=O)c1ccccc1[N+](=O)[O-]","JMTMTKFVHPTYCR-UHFFFAOYSA-N","InChI=1S/C9H9ClN2O3/c10-5-6-11-9(13)7-3-1-2-4-8(7)12(14)15/h1-4H,5-6H2,(H,11,13)","ClCCNC(=O)c1ccccc1[N+](=O)[O-]","C9H9Cl1N2O3",0,"228.030169878","229.03744633","251.019390958","246.063995436","227.022893426",287.044022794,2.084,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104207","104208;104209","Fenamidone metabolite (RPA 412636)","(S)-5-methyl-5-phenylimidazolidine-2,4-dione;5-methyl-5-phenylimidazolidine-2,4-dione","6843-49-8",{"$error":"#N/A"},"CC1(C(=O)NC(=O)N1)C2=CC=CC=C2;CC1(C(=O)NC(=O)N1)c2ccccc2;CC1(NC(=O)NC1=O)c2ccccc2",false,"efsa;norman;reach_annex_iii","JNGWGQUYLVSFND-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14)","O=C1NC(=O)NC1(C)c1ccccc1","JNGWGQUYLVSFND-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14)","O=C1NC(=O)NC1(C)c1ccccc1","C10H10N2O2",0,"190.07422758","191.081504032","213.06344866","208.108053138","189.066951128",249.088080496,1.2,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["145113",{"$error":"#N/A"},"2-(1-Chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propane-1,2-diol",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"OC(Cn1cncn1)(C(O)c2ccccc2Cl)C3(Cl)CC3",false,"efsa","JOFJRMIXOWNPNA-UHFFFAOYSA-N","InChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)12(20)14(21,13(16)5-6-13)7-19-9-17-8-18-19/h1-4,8-9,12,20-21H,5-7H2","Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O","JOFJRMIXOWNPNA-UHFFFAOYSA-N","InChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)12(20)14(21,13(16)5-6-13)7-19-9-17-8-18-19/h1-4,8-9,12,20-21H,5-7H2","Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O","C14H15Cl2N3O2",0,"327.05413217","328.061408622","350.04335325","345.087957728","326.046855718",386.067985086,1.905,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8383","8384","9,10-Anthracenedione, 1,5-bis(2,4-dinitrophenoxy)-4,8-dinitro-","1,5-bis(2,4-dinitrophenoxy)-4,8-dinitroanthraquinone","116-78-9",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=C(OC2=C3C(=O)C4=C(C=CC(OC5=CC=C(C=C5[N+]([O-])=O)[N+]([O-])=O)=C4C(=O)C3=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C(=C1)[N+]([O-])=O;[O-][N+](=O)c1ccc(Oc2ccc(c3C(=O)c4c(Oc5ccc(cc5[N+]([O-])=O)[N+]([O-])=O)ccc(c4C(=O)c23)[N+]([O-])=O)[N+]([O-])=O)c(c1)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","JPBCMHKLKIEZEF-UHFFFAOYSA-N","InChI=1S/C26H10N6O16/c33-25-22-14(30(41)42)4-8-20(48-18-6-2-12(28(37)38)10-16(18)32(45)46)24(22)26(34)21-13(29(39)40)3-7-19(23(21)25)47-17-5-1-11(27(35)36)9-15(17)31(43)44/h1-10H","[O-][N+](=O)c1ccc(c2c1C(=O)c1c(C2=O)c(ccc1Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]","JPBCMHKLKIEZEF-UHFFFAOYSA-N","InChI=1S/C26H10N6O16/c33-25-22-14(30(41)42)4-8-20(48-18-6-2-12(28(37)38)10-16(18)32(45)46)24(22)26(34)21-13(29(39)40)3-7-19(23(21)25)47-17-5-1-11(27(35)36)9-15(17)31(43)44/h1-10H","[O-][N+](=O)c1ccc(c2c1C(=O)c1c(C2=O)c(ccc1Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]","C26H10N6O16",0,"662.0153283","663.022604752","685.00454938","680.049153858","661.008051848",721.029181216,5.422,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["19029",{"$error":"#N/A"},"Methyl (phenylsulphinyl)acetate",{"$error":"#N/A"},"14090-83-6",{"$error":"#N/A"},"COC(=O)C[S](=O)c1ccccc1",false,"reach_annex_iii","JPPXZUDQIXZLIL-UHFFFAOYSA-N","InChI=1S/C9H10O3S/c1-12-9(10)7-13(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3","COC(=O)CS(=O)c1ccccc1","JPPXZUDQIXZLIL-UHFFFAOYSA-N","InChI=1S/C9H10O3S/c1-12-9(10)7-13(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3","COC(=O)CS(=O)c1ccccc1","C9H10O3S1",0,"198.03506491","199.042341362","221.02428599","216.068890468","197.027788458",257.048917826,0.173,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129088",{"$error":"#N/A"},"inosine 5-(trihydrogen diphosphate)","Inosine 5'-(trihydrogen diphosphate)","86-04-4",{"$error":"#N/A"},"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=CNc23",false,"reach_annex_iii;cp_cat","JPXZQMKKFWMMGK-UHFFFAOYSA-N","InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)","OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1cnc2c1[nH]cnc2=O","JPXZQMKKFWMMGK-KQYNXXCUSA-N","InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]cnc2=O","C10H14N4O11P2",0,"428.013430288","429.02070674","451.002651368","446.047255846","427.006153836",487.027283204,-2.957,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["105986",{"$error":"#N/A"},"2,2'-(1H-Isoindole-1,3(2H)-diylidene)bis(2-cyano-N-(3,4-dichlorophenyl)acetamide)","2,2'-(1H-isoindole-1,3(2H)-diylidene)bis[2-cyano-N-(3,4-dichlorophenyl)acetamide]","68808-67-3",{"$error":"#N/A"},"ClC1=C(Cl)C=C(NC(=O)C(\\C#N)=C2/N\\C(=C(/C#N)C(=O)NC3=CC(Cl)=C(Cl)C=C3)C3=CC=CC=C23)C=C1",false,"kemimarket","JQKPMGJSVYPNSH-UHFFFAOYSA-N","InChI=1S/C26H13Cl4N5O2/c27-19-7-5-13(9-21(19)29)33-25(36)17(11-31)23-15-3-1-2-4-16(15)24(35-23)18(12-32)26(37)34-14-6-8-20(28)22(30)10-14/h1-10,17H,(H,33,36)(H,34,37)","N#CC(C1=NC(=C(C(=O)Nc2ccc(c(c2)Cl)Cl)C#N)c2c1cccc2)C(=O)Nc1ccc(c(c1)Cl)Cl","JQKPMGJSVYPNSH-HKOYGPOVSA-N","InChI=1S/C26H13Cl4N5O2/c27-19-7-5-13(9-21(19)29)33-25(36)17(11-31)23-15-3-1-2-4-16(15)24(35-23)18(12-32)26(37)34-14-6-8-20(28)22(30)10-14/h1-10,17H,(H,33,36)(H,34,37)/b24-18+","N#CC(C1=N/C(=C(/C(=O)Nc2ccc(c(c2)Cl)Cl)\\C#N)/c2c1cccc2)C(=O)Nc1ccc(c(c1)Cl)Cl","C26H13Cl4N5O2",0,"566.982335546","567.989611998","589.971556626","585.016161104","565.975059094",625.996188462,5.239,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61443",{"$error":"#N/A"},"Zaprinast","zaprinast","37762-06-4",{"$error":"#N/A"},"CCCOc1ccccc1C2=NC(=O)C3=NNNC3=N2",false,"reach_annex_iii;cp_cat","JRMSXBTWKIBCML-UHFFFAOYSA-N","InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6,10H,2,7H2,1H3,(H,14,15,16,17,19)","CCCOc1ccccc1C1=NC(=O)C2C(=N1)NN=N2","JRMSXBTWKIBCML-UHFFFAOYSA-N","InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6,10H,2,7H2,1H3,(H,14,15,16,17,19)","CCCOc1ccccc1C1=NC(=O)C2C(=N1)NN=N2","C13H13N5O2",0,"271.106924706","272.114201158","294.096145786","289.140750264","270.099648254",330.120777622,1.38,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64254",{"$error":"#N/A"},"m-fluoro-a,a,a-trichlorotoluene",{"$error":"#N/A"},"401-77-4",{"$error":"#N/A"},"Fc1cccc(c1)C(Cl)(Cl)Cl",false,"reach_annex_iii","JRTYPYSADXRJBQ-UHFFFAOYSA-N","InChI=1S/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H","Fc1cccc(c1)C(Cl)(Cl)Cl","JRTYPYSADXRJBQ-UHFFFAOYSA-N","InChI=1S/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H","Fc1cccc(c1)C(Cl)(Cl)Cl","C7H4Cl3F1",0,"211.936261458","212.94353791","234.925482538","229.970087016","210.928985006",270.950114374,3.519,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107461",{"$error":"#N/A"},"Pentasodium 4-amino-3-[[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulphonatophenyl]azo]-6-[(2,5-disulphonatophenyl)azo]-5-hydroxynaphthalene-2,7-disulphonate",{"$error":"#N/A"},"69140-63-2",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].[Na+].Nc1c(N=Nc2cc(Nc3nc(F)nc(F)c3Cl)ccc2[S]([O-])(=O)=O)c(cc4C=C(\\C(=N/Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)C(=O)c14)[S]([O-])(=O)=O)[S]([O-])(=O)=O",false,"reach_annex_iii","JSQMZQNLWSSEGS-UHFFFAOYSA-N","InChI=1S/C26H17ClF2N8O16S5/c27-19-24(28)32-26(29)33-25(19)31-10-1-3-14(55(42,43)44)12(7-10)34-36-21-16(57(48,49)50)5-9-6-17(58(51,52)53)22(23(38)18(9)20(21)30)37-35-13-8-11(54(39,40)41)2-4-15(13)56(45,46)47/h1-8,22H,30H2,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)","OS(=O)(=O)c1ccc(cc1N=Nc1c(N)c2c(cc1S(=O)(=O)O)C=C(C(C2=O)N=Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1nc(F)nc(c1Cl)F","JSQMZQNLWSSEGS-XYCGZJHESA-N","InChI=1S/C26H17ClF2N8O16S5/c27-19-24(28)32-26(29)33-25(19)31-10-1-3-14(55(42,43)44)12(7-10)34-36-21-16(57(48,49)50)5-9-6-17(58(51,52)53)22(23(38)18(9)20(21)30)37-35-13-8-11(54(39,40)41)2-4-15(13)56(45,46)47/h1-8,22H,30H2,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b36-34?,37-35+","OS(=O)(=O)c1ccc(cc1N=Nc1c(N)c2c(cc1S(=O)(=O)O)C=C(C(C2=O)/N=N/c1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1nc(F)nc(c1Cl)F","C26H17Cl1F2N8O16S5",0,"929.902264304","930.909540756","952.891485384","947.936089862","928.894987852",988.91611722,-1.245,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15275",{"$error":"#N/A"},"Rifampin","Rifampicin;rifampicin","13292-46-1",{"$error":"#N/A"},"COC1C=COC2(C)Oc3c(C2=O)c2C(=O)C(=CNN4CCN(C)CC4)C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)=C(O)c2c(O)c3C",false,"norman","JSZANMOUQUVQQK-UHFFFAOYSA-N","InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,28-29,33-35,39,49-51H,15-18H2,1-10H3,(H,45,55)","COC1C=COC2(C)Oc3c(C2=O)c2C(=O)C(C=NN4CCN(CC4)C)C(C(=O)c2c(c3C)O)NC(=O)C(=CC=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)C","JSZANMOUQUVQQK-XUPUHURESA-N","InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,28-29,33-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11?,19-14?,22-13?,44-20-","COC1C=COC2(C)Oc3c(C2=O)c2C(=O)C(/C=N\\N4CCN(CC4)C)C(C(=O)c2c(c3C)O)NC(=O)C(=CC=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)C","C43H58N4O12",0,"822.405123336","823.412399788","845.394344416","840.438948894","821.397846884",881.418976252,2.817,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32418","109267","Potassium didodecyl phosphate","didodecyl hydrogen phosphate;Didodecyl hydrogen phosphate","19045-76-2","7057-92-3","[K+].CCCCCCCCCCCCOP([O-])(=O)OCCCCCCCCCCCC;CCCCCCCCCCCCO[P](O)(=O)OCCCCCCCCCCCC",false,"kemimarket;reach_annex_iii;cp_cat","JTXUVYOABGUBMX-UHFFFAOYSA-N","InChI=1S/C24H51O4P/c1-3-5-7-9-11-13-15-17-19-21-23-27-29(25,26)28-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,25,26)","CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)O","JTXUVYOABGUBMX-UHFFFAOYSA-N","InChI=1S/C24H51O4P/c1-3-5-7-9-11-13-15-17-19-21-23-27-29(25,26)28-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,25,26)","CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)O","C24H51O4P1",0,"434.352496602","435.359773054","457.341717682","452.38632216","433.34522015",493.366349518,10.595,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; oil = 2; industrial_manufacturing_ACToRUseDB = 1","SPIN NACE = 2; ACToR UseDB = 1"]
["44907",{"$error":"#N/A"},"1,3-Propanediamine, N3-(ethylcarbonimidoyl)-N1,N1-dimethyl-,","N'-(ethylcarbonimidoyl)-N,N-dimethylpropane-1,3-diamine monohydrochloride;N-(ethylcarbonimidoyl)-N,N-dimethylpropane-1,3-diamine monohydrochloride","25952-53-8",{"$error":"#N/A"},"[Cl-].CCN(CCC[NH+](C)C)C#N",false,"reach_annex_iii;cp_cat;oecd_hpv","JUFPVNPONCWXBC-UHFFFAOYSA-N","InChI=1S/C8H17N3/c1-4-11(8-9)7-5-6-10(2)3/h4-7H2,1-3H3","CCN(CCCN(C)C)C#N","JUFPVNPONCWXBC-UHFFFAOYSA-N","InChI=1S/C8H17N3/c1-4-11(8-9)7-5-6-10(2)3/h4-7H2,1-3H3","CCN(CCCN(C)C)C#N","C8H17N3",0,"155.142247574","156.149524026","178.131468654","173.176073132","154.134971122",214.15610049,1.095,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21250",{"$error":"#N/A"},"selenocystine",{"$error":"#N/A"},"1464-43-3",{"$error":"#N/A"},"NC(C[Se][Se]CC(N)C(O)=O)C(O)=O",false,"cp_cat","JULROCUWKLNBSN-UHFFFAOYSA-N","InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)","NC(C(=O)O)C[Se][Se]CC(C(=O)O)N","JULROCUWKLNBSN-UHFFFAOYSA-N","InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)","NC(C(=O)O)C[Se][Se]CC(C(=O)O)N","C6H12N2O4Se2",0,"335.912749484","336.920025936","358.901970564","353.946575042","334.905473032",394.9266024,-3.822,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["87066",{"$error":"#N/A"},"Androst-5-ene-(3ß,17ß)-diol 3-acetate 17-benzoate",{"$error":"#N/A"},"5953-63-9",{"$error":"#N/A"},"CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)OC(=O)c5ccccc5",false,"reach_annex_iii","JVRUDYNTKOCRNP-UHFFFAOYSA-N","InChI=1S/C28H36O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-9,21-25H,10-17H2,1-3H3","CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2OC(=O)c2ccccc2)C)C1)C","JVRUDYNTKOCRNP-UHFFFAOYSA-N","InChI=1S/C28H36O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-9,21-25H,10-17H2,1-3H3","CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2OC(=O)c2ccccc2)C)C1)C","C28H36O4",0,"436.261359632","437.268636084","459.250580712","454.29518519","435.25408318",495.275212548,6.839,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["105019",{"$error":"#N/A"},"4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid","Benzenesulfonic acid, 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-","68541-05-9",{"$error":"#N/A"},"CC\\1=NN(C(=O)C1=C/c2ccc(cc2)N(CCC#N)CCC#N)c3ccc(cc3)[S](O)(=O)=O",false,"reach_annex_iii","JWBWZXYYSAFVDI-UHFFFAOYSA-N","InChI=1S/C23H21N5O4S/c1-17-22(23(29)28(26-17)20-8-10-21(11-9-20)33(30,31)32)16-18-4-6-19(7-5-18)27(14-2-12-24)15-3-13-25/h4-11,16H,2-3,14-15H2,1H3,(H,30,31,32)","N#CCCN(c1ccc(cc1)C=C1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)CCC#N","JWBWZXYYSAFVDI-CJLVFECKSA-N","InChI=1S/C23H21N5O4S/c1-17-22(23(29)28(26-17)20-8-10-21(11-9-20)33(30,31)32)16-18-4-6-19(7-5-18)27(14-2-12-24)15-3-13-25/h4-11,16H,2-3,14-15H2,1H3,(H,30,31,32)/b22-16+","N#CCCN(c1ccc(cc1)/C=C/1\\C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)CCC#N","C23H21N5O4S1",0,"463.131424932","464.138701384","486.120646012","481.16525049","462.12414848",522.145277848,1.908,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98143",{"$error":"#N/A"},"triarathene",{"$error":"#N/A"},"65691-00-1",{"$error":"#N/A"},"Clc1ccc(cc1)c2sc(c3ccccc3)c(c2)c4ccccc4",false,"cp_cat","JWXZLCFGVKMEEK-UHFFFAOYSA-N","InChI=1S/C22H15ClS/c23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)22(24-21)18-9-5-2-6-10-18/h1-15H","Clc1ccc(cc1)c1cc(c(s1)c1ccccc1)c1ccccc1","JWXZLCFGVKMEEK-UHFFFAOYSA-N","InChI=1S/C22H15ClS/c23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)22(24-21)18-9-5-2-6-10-18/h1-15H","Clc1ccc(cc1)c1cc(c(s1)c1ccccc1)c1ccccc1","C22H15Cl1S1",0,"346.05829892","347.065575372","369.04752","364.092124478","345.051022468",405.072151836,7.069,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 3; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["85520",{"$error":"#N/A"},"Disodium 3-[[4-(acetylamino)phenyl]azo]-4-hydroxynaphthalene-2,7-disulphonate","disodium 3-[[4-(acetylamino)phenyl]azo]-4-hydroxynaphthalene-2,7-disulphonate","5858-61-7",{"$error":"#N/A"},"[Na+].[Na+].CC(=O)Nc1ccc(N\\N=C\\2C(=O)c3ccc(cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc1",false,"reach_annex_iii;cp_cat","JXASRUFYLLIJTM-UHFFFAOYSA-N","InChI=1S/C18H15N3O8S2/c1-10(22)19-12-2-4-13(5-3-12)20-21-17-16(31(27,28)29)9-11-8-14(30(24,25)26)6-7-15(11)18(17)23/h2-9,17H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)","CC(=O)Nc1ccc(cc1)N=NC1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O","JXASRUFYLLIJTM-QZQOTICOSA-N","InChI=1S/C18H15N3O8S2/c1-10(22)19-12-2-4-13(5-3-12)20-21-17-16(31(27,28)29)9-11-8-14(30(24,25)26)6-7-15(11)18(17)23/h2-9,17H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/b21-20+","CC(=O)Nc1ccc(cc1)/N=N/C1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O","C18H15N3O8S2",0,"465.03005593","466.037332382","488.01927701","483.063881488","464.022779478",524.043908846,0.157,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58455",{"$error":"#N/A"},"N-[N-[(phenylmethoxy)carbonyl]glycyl]-L-methionine",{"$error":"#N/A"},"3561-48-6",{"$error":"#N/A"},"CSCCC(NC(=O)CNC(=O)OCc1ccccc1)C(O)=O",false,"reach_annex_iii","JXQGLWUIDPXMHD-UHFFFAOYSA-N","InChI=1S/C15H20N2O5S/c1-23-8-7-12(14(19)20)17-13(18)9-16-15(21)22-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)","CSCCC(C(=O)O)NC(=O)CNC(=O)OCc1ccccc1","JXQGLWUIDPXMHD-UHFFFAOYSA-N","InChI=1S/C15H20N2O5S/c1-23-8-7-12(14(19)20)17-13(18)9-16-15(21)22-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)","CSCCC(C(=O)O)NC(=O)CNC(=O)OCc1ccccc1","C15H20N2O5S1",0,"340.10929249","341.116568942","363.09851357","358.143118048","339.102016038",399.123145406,1.642,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["125148",{"$error":"#N/A"},"trans-4-butyl-4'-(4-pentylcyclohexyl)-1,1'-biphenyl",{"$error":"#N/A"},"84540-36-3",{"$error":"#N/A"},"CCCCCC1CCC(CC1)c2ccc(cc2)c3ccc(CCCC)cc3",false,"reach_annex_iii","JYNBIXBHAKVVBW-UHFFFAOYSA-N","InChI=1S/C27H38/c1-3-5-7-9-23-12-16-25(17-13-23)27-20-18-26(19-21-27)24-14-10-22(11-15-24)8-6-4-2/h10-11,14-15,18-21,23,25H,3-9,12-13,16-17H2,1-2H3","CCCCCC1CCC(CC1)c1ccc(cc1)c1ccc(cc1)CCCC","JYNBIXBHAKVVBW-UHFFFAOYSA-N","InChI=1S/C27H38/c1-3-5-7-9-23-12-16-25(17-13-23)27-20-18-26(19-21-27)24-14-10-22(11-15-24)8-6-4-2/h10-11,14-15,18-21,23,25H,3-9,12-13,16-17H2,1-2H3","CCCCCC1CCC(CC1)c1ccc(cc1)c1ccc(cc1)CCCC","C27H38",0,"362.297351216","363.304627668","385.286572296","380.331176774","361.290074764",421.311204132,11.557,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9413",{"$error":"#N/A"},"Ethyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate","ETHYL LINOLENATE;ethyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate;Ethyl linolenate","1191-41-9",{"$error":"#N/A"},"CCOC(=O)CCCCCCC\\C=C\\C\\C=C\\C\\C=C\\CC",false,"eucosmetics;kemimarket;tox21sl;norman;cosing;reach_annex_iii;cp_cat","JYYFMIOPGOFNPK-UHFFFAOYSA-N","InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3","CCC=CCC=CCC=CCCCCCCCC(=O)OCC","JYYFMIOPGOFNPK-XSHSMGBESA-N","InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5+,9-8+,12-11+","CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC","C20H34O2",0,"306.255880328","307.26315678","329.245101408","324.289705886","305.248603876",365.269733244,8.282,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 3","emollient = 1; flavorant = 1; fragrance = 1","drug = 2; food = 2; consumer_use = 1; flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 6; ACToR UseDB = 1"]
["62794","62795","1-((3-(Dimethylamino)propyl)amino)-4-hydroxyanthraquinone","1-[[3-(dimethylamino)propyl]amino]-4-hydroxyanthraquinone","38866-17-0",{"$error":"#N/A"},"CN(C)CCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(O)C=C1;CN(C)CCCNc1ccc(O)c2C(=O)c3ccccc3C(=O)c12",false,"kemimarket;reach_annex_iii","JZTAIFJWWKIHKJ-UHFFFAOYSA-N","InChI=1S/C19H20N2O3/c1-21(2)11-5-10-20-14-8-9-15(22)17-16(14)18(23)12-6-3-4-7-13(12)19(17)24/h3-4,6-9,20,22H,5,10-11H2,1-2H3","CN(CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O)C","JZTAIFJWWKIHKJ-UHFFFAOYSA-N","InChI=1S/C19H20N2O3/c1-21(2)11-5-10-20-14-8-9-15(22)17-16(14)18(23)12-6-3-4-7-13(12)19(17)24/h3-4,6-9,20,22H,5,10-11H2,1-2H3","CN(CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O)C","C19H20N2O3",0,"324.14739252","325.154668972","347.1366136","342.181218078","323.140116068",383.161245436,2.559,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115793",{"$error":"#N/A"},"3-(pentabromophenoxy)propane-1,2-diol",{"$error":"#N/A"},"75734-94-0",{"$error":"#N/A"},"OCC(O)COc1c(Br)c(Br)c(Br)c(Br)c1Br",false,"reach_annex_iii","KACYAXNCQAHKOZ-UHFFFAOYSA-N","InChI=1S/C9H7Br5O3/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-3(16)1-15/h3,15-16H,1-2H2","OCC(COc1c(Br)c(Br)c(c(c1Br)Br)Br)O","KACYAXNCQAHKOZ-UHFFFAOYSA-N","InChI=1S/C9H7Br5O3/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-3(16)1-15/h3,15-16H,1-2H2","OCC(COc1c(Br)c(Br)c(c(c1Br)Br)Br)O","C9H7Br5O3",0,"557.631208584","558.638485036","580.620429664","575.665034142","556.623932132",616.6450615,4.546,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57728","57729","Epoprostenol","epoprostenol","35121-78-9",{"$error":"#N/A"},"CCCCCC(O)\\C=C\\C1C(O)CC2O\\C(CC12)=C/CCCC(O)=O;CCCCCC(O)\\C=C\\C1C(O)CC2OC(/CC12)=C\\CCCC(O)=O",false,"norman;cp_cat","KAQKFAOMNZTLHT-UHFFFAOYSA-N","InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)","CCCCCC(C=CC1C(O)CC2C1CC(=CCCCC(=O)O)O2)O","KAQKFAOMNZTLHT-FHZLGBCPSA-N","InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-","CCCCCC(/C=C/C1C(O)CC2C1C/C(=C/CCCC(=O)O)/O2)O","C20H32O5",0,"352.224974124","353.232250576","375.214195204","370.258799682","351.217697672",411.23882704,2.976,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["112151","138046","sodium 4-chloro-3-[4-[[5-chloro-2-(2-chlorophenoxy)phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate","Sodium 4-chloro-3-[4-[[5-chloro-2-(2-chlorophenoxy)phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate;4-chloro-3-[4-[[5-chloro-2-(2-chlorophenoxy)phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid","72479-28-8","94021-38-2","[Na+].CC1=NN(C(=O)C1N=Nc2cc(Cl)ccc2Oc3ccccc3Cl)c4cc(ccc4Cl)[S]([O-])(=O)=O;CC1=NN(C(=O)C1N=Nc2cc(Cl)ccc2Oc3ccccc3Cl)c4cc(ccc4Cl)[S](O)(=O)=O",false,"reach_annex_iii;cp_cat","KBKLKHJKTXJHPE-UHFFFAOYSA-N","InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21H,1H3,(H,31,32,33)","Clc1ccc(c(c1)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)O)C)Oc1ccccc1Cl","KBKLKHJKTXJHPE-UHFFFAOYSA-N","InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-10-13(23)6-9-20(17)34-19-5-3-2-4-16(19)25/h2-11,21H,1H3,(H,31,32,33)","Clc1ccc(c(c1)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)O)C)Oc1ccccc1Cl","C22H15Cl3N4O5S1",0,"551.98287348","552.990149932","574.97209456","570.016699038","550.975597028",610.996726396,5.508,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129991","129992;129993","Emedastine","emedastina, emedastine, emedastina, emedastine, emedastine preparation, emedastine preparation, emedastine difumarate, emedastine difumarate, emadine, emadine","87233-61-2",{"$error":"#N/A"},"CCOCCN1C(=NC2=C1C=CC=C2)N1CCCN(C)CC1;CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1;CCOCCn1c2ccccc2nc1N3CCCN(C)CC3.OC(=O)\\C=C/C(O)=O",false,"stoffident;norman;cp_cat","KBUZBQVCBVDWKX-UHFFFAOYSA-N","InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3","CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C","KBUZBQVCBVDWKX-UHFFFAOYSA-N","InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3","CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C","C17H26N4O1",0,"302.210661492","303.217937944","325.199882572","320.24448705","301.20338504",361.224514408,2.676,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; food = 2; antiallergic = 1; drug_ACToRUseDB = 1; h1_antagonist = 1; histamine_ = 1","ACToR Assays and Lists = 6; Drugbank = 2; ACToR UseDB = 1"]
["20899","76227;76228;109561","Sodium propanesulphonate","Propanesulphonic acid;1-Propanesulfonic acid;1-Propansulfonsäure;SULFONIC ACIDS, C10-C18 ALKANE, PHENYL ESTERS","14533-63-2","5284-66-2;70775-94-9","[Na+].CCC[S]([O-])(=O)=O;CCC[S](O)(=O)=O;CCCS(O)(=O)=O;CCC[S](O)(=O)=O.Oc1ccccc1",false,"reach_annex_iii;kemimarket;stoffident;norman;cp_cat","KCXFHTAICRTXLI-UHFFFAOYSA-N","InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)","CCCS(=O)(=O)O","KCXFHTAICRTXLI-UHFFFAOYSA-N","InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)","CCCS(=O)(=O)O","C3H8O3S1",0,"124.019414846","125.026691298","147.008635926","142.053240404","123.012138394",183.033267762,-0.121,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["105573",{"$error":"#N/A"},"SODIUM MYRISTOAM- PHOACETATE",{"$error":"#N/A"},"68647-45-0",{"$error":"#N/A"},"[OH-].[Na+].CCCCCCCCCCCCC[C+]1N(CCO)CCN1CC([O-])=O",false,"norman","KDHCLHULPPOIFW-UHFFFAOYSA-N","InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-21(16-17-23)14-15-22(19)18-20(24)25/h19,23H,2-18H2,1H3,(H,24,25)","CCCCCCCCCCCCCC1N(CCO)CCN1CC(=O)O","KDHCLHULPPOIFW-UHFFFAOYSA-N","InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-21(16-17-23)14-15-22(19)18-20(24)25/h19,23H,2-18H2,1H3,(H,24,25)","CCCCCCCCCCCCCC1N(CCO)CCN1CC(=O)O","C20H40N2O3",0,"356.30389316","357.311169612","379.29311424","374.337718718","355.296616708",415.317746076,5.593,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4059","133756","PIROXANTRONE","oxantrazole","105118-12-5","91441-23-5","[Cl-].[Cl-].NCCCNc1ccc2N(CCNCCO)Nc3c4C(=O)C=CC(=O)c4c(O)c1c23.[H+].[H+];NCCCNc1ccc2N(CCNCCO)Nc3c4C(=O)C=CC(=O)c4c(O)c1c23",false,"cp_cat","KDRKQBMPDQDAJW-UHFFFAOYSA-N","InChI=1S/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23-25,27,30H,1,6-11,22H2","NCCCNc1ccc2c3c1c(O)c1C(=O)C=CC(=O)c1c3[nH]n2CCNCCO","KDRKQBMPDQDAJW-UHFFFAOYSA-N","InChI=1S/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23-25,27,30H,1,6-11,22H2","NCCCNc1ccc2c3c1c(O)c1C(=O)C=CC(=O)c1c3[nH]n2CCNCCO","C21H25N5O4",0,"411.19065433","412.197930782","434.17987541","429.224479888","410.183377878",470.204507246,-0.432,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124291",{"$error":"#N/A"},"4-[2-[[4-[[2,5-dichloro-4-[(dimethylamino)sulphonyl]phenyl]azo]phenyl]ethylamino]ethoxy]-N,N,N-trimethylanilinium methyl sulphate",{"$error":"#N/A"},"84041-75-8",{"$error":"#N/A"},"CO[S]([O-])(=O)=O.CC(NCCOc1ccc(cc1)[N+](C)(C)C)c2ccc(cc2)N=Nc3cc(Cl)c(cc3Cl)[S](=O)(=O)N(C)C",true,"reach_annex_iii","KESNAFLKKWZPHP-UHFFFAOYSA-N","InChI=1S/C27H34Cl2N5O3S/c1-19(30-15-16-37-23-13-11-22(12-14-23)34(4,5)6)20-7-9-21(10-8-20)31-32-26-17-25(29)27(18-24(26)28)38(35,36)33(2)3/h7-14,17-19,30H,15-16H2,1-6H3/q+1","CC(c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C)NCCOc1ccc(cc1)[N+](C)(C)C","KESNAFLKKWZPHP-UHFFFAOYSA-N","InChI=1S/C27H34Cl2N5O3S/c1-19(30-15-16-37-23-13-11-22(12-14-23)34(4,5)6)20-7-9-21(10-8-20)31-32-26-17-25(29)27(18-24(26)28)38(35,36)33(2)3/h7-14,17-19,30H,15-16H2,1-6H3/q+1","CC(c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C)NCCOc1ccc(cc1)[N+](C)(C)C","C27H34Cl2N5O3S1",1,"578.175941148","579.1832176","601.165162228","596.209766706","577.168664696",637.189794064,5.653,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90671",{"$error":"#N/A"},"Nonane-2,4-dione",{"$error":"#N/A"},"6175-23-1",{"$error":"#N/A"},"CCCCCC(=O)CC(C)=O",false,"kemimarket;reach_annex_iii","KFBXUKHERGLHLG-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3","CCCCCC(=O)CC(=O)C","KFBXUKHERGLHLG-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3","CCCCCC(=O)CC(=O)C","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,2.191,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2604",{"$error":"#N/A"},"cinnamyl propionate","Cinnamyl propionate;3-Phenyl-2-propenyl Propanoate;;CINNAMYL PROPIONATE;3-Phenylprop-2-en-1-yl propanoate","103-56-0",{"$error":"#N/A"},"CCC(=O)OCC=CC1=CC=CC=C1",false,"eucosmetics;kemimarket","KGDJMNKPBUNHGY-UHFFFAOYSA-N","InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3","CCC(=O)OCC=Cc1ccccc1","KGDJMNKPBUNHGY-UHFFFAOYSA-N","InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3","CCC(=O)OCC=Cc1ccccc1","C12H14O2",0,"190.099379688","191.10665614","213.088600768","208.133205246","189.092103236",249.113232604,2.806,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 27","flavorant = 9; fragrance = 9; perfuming = 9","cigarettes = 6; food_additive = 6; food_contact = 6; consumer_use = 3; consumer_use_ACToRUseDB = 3; flavor = 3; food_additive_ACToRUseDB = 3; fragrance = 3","ACToR Assays and Lists = 21; ACToR UseDB = 6"]
["41619",{"$error":"#N/A"},"Vinylbital","vinylbital","2430-49-1",{"$error":"#N/A"},"CCCC(C)C1(C=C)C(=O)NC(=O)NC1=O",false,"reach_annex_iii;cp_cat","KGKJZEKQJQQOTD-UHFFFAOYSA-N","InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)","CCCC(C1(C=C)C(=O)NC(=O)NC1=O)C","KGKJZEKQJQQOTD-UHFFFAOYSA-N","InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)","CCCC(C1(C=C)C(=O)NC(=O)NC1=O)C","C11H16N2O3",0,"224.116092392","225.123368844","247.105313472","242.14991795","223.10881594",283.129945308,2.079,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95658","95659","4`-Hydroxy Diclofenac","4'-Hydroxydiclofenac;3' -Hydroxydiclofenac","64118-84-9",{"$error":"#N/A"},"C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl;OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=C(O)C=C1Cl",false,"norman;frenchlist;massbankref;mzclouddb;stoffident","KGVXVPRLBMWZLG-UHFFFAOYSA-N","InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)","OC(=O)Cc1ccccc1Nc1c(Cl)cc(cc1Cl)O","KGVXVPRLBMWZLG-UHFFFAOYSA-N","InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)","OC(=O)Cc1ccccc1Nc1c(Cl)cc(cc1Cl)O","C14H11Cl2N1O3",0,"311.011598642","312.018875094","334.000819722","329.0454242","310.00432219",370.025451558,3.499,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99466",{"$error":"#N/A"},"17-ß-hydroxyandrost-4-en-3-one nicotinate",{"$error":"#N/A"},"668-56-4",{"$error":"#N/A"},"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c5cccnc5",false,"reach_annex_iii","KHRRLLSDLVLEIT-UHFFFAOYSA-N","InChI=1S/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2OC(=O)c1cccnc1)C)C","KHRRLLSDLVLEIT-BKWLFHPQSA-N","InChI=1S/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3/t19-,20-,21-,22-,24-,25-/m0/s1","O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1cccnc1)C)C","C25H31N1O3",0,"393.230393862","394.237670314","416.219614942","411.26421942","392.22311741",452.244246778,4.84,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["120829",{"$error":"#N/A"},"3-(4-hydroxy-3-methoxyphenyl)propionaldehyde","3-(4-Hydroxy-3-methoxyphenyl)propanal","80638-48-8",{"$error":"#N/A"},"COc1cc(CCC=O)ccc1O",false,"efsa;reach_annex_iii;cp_cat","KIEATOGEYUWTSR-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3","O=CCCc1ccc(c(c1)OC)O","KIEATOGEYUWTSR-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3","O=CCCc1ccc(c(c1)OC)O","C10H12O3",0,"180.078644244","181.085920696","203.067865324","198.112469802","179.071367792",239.09249716,1.273,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63150","63151","Methyl 2-fluoro-4-nitrobenzoate",{"$error":"#N/A"},"392-09-6",{"$error":"#N/A"},"COC(=O)C1=C(F)C=C(C=C1)[N+]([O-])=O;COC(=O)c1ccc(cc1F)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","KJCVCRCYCOWPFY-UHFFFAOYSA-N","InChI=1S/C8H6FNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3","COC(=O)c1ccc(cc1F)[N+](=O)[O-]","KJCVCRCYCOWPFY-UHFFFAOYSA-N","InChI=1S/C8H6FNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3","COC(=O)c1ccc(cc1F)[N+](=O)[O-]","C8H6F1N1O4",0,"199.028085882","200.035362334","222.017306962","217.06191144","198.02080943",258.041938798,2.011,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135121","135122","3-Methylfuran",{"$error":"#N/A"},"930-27-8",{"$error":"#N/A"},"CC1=COC=C1;Cc1cocc1",false,"kemimarket;stoffident;reach_annex_iii","KJRRQXYWFQKJIP-UHFFFAOYSA-N","InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3","Cc1cocc1","KJRRQXYWFQKJIP-UHFFFAOYSA-N","InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3","Cc1cocc1","C5H6O1",0,"82.041864812","83.049141264","105.031085892","100.07569037","81.03458836",141.055717728,0.89,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66711","66712","1-Benzylimidazole","1-benzylimidazole;1-benzyl-1H-imidazole","4238-71-5",{"$error":"#N/A"},"C(N1C=CN=C1)C1=CC=CC=C1;C(n1ccnc1)c2ccccc2",false,"kemimarket;mzclouddb;reach_annex_iii;cp_cat","KKKDZZRICRFGSD-UHFFFAOYSA-N","InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2","c1ccc(cc1)Cn1cncc1","KKKDZZRICRFGSD-UHFFFAOYSA-N","InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2","c1ccc(cc1)Cn1cncc1","C10H10N2",0,"158.08439834","159.091674792","181.07361942","176.118223898","157.077121888",217.098251256,1.976,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; alpha_adrenergic_antagonist = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1; Drugbank = 1"]
["14445",{"$error":"#N/A"},"methyl-2-O-fucopyranosylfucopyranoside 4-sulfate",{"$error":"#N/A"},"131511-45-0",{"$error":"#N/A"},"[Na+].CO[C@@H]1O[C@@H](C)[C@@H](O[S]([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O",false,"cp_cat","KKTRJVXLCNQXDK-UHFFFAOYSA-N","InChI=1S/C13H24O12S/c1-4-6(14)7(15)8(16)12(22-4)24-11-9(17)10(25-26(18,19)20)5(2)23-13(11)21-3/h4-17H,1-3H3,(H,18,19,20)","COC1OC(C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OS(=O)(=O)O","KKTRJVXLCNQXDK-RJZXRGNQSA-N","InChI=1S/C13H24O12S/c1-4-6(14)7(15)8(16)12(22-4)24-11-9(17)10(25-26(18,19)20)5(2)23-13(11)21-3/h4-17H,1-3H3,(H,18,19,20)/t4-,5-,6+,7+,8-,9+,10+,11-,12-,13+/m0/s1","CO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)OS(=O)(=O)O","C13H24O12S1",0,"404.098846938","405.10612339","427.088068018","422.132672496","403.091570486",463.112699854,-3.035,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30379","30380","1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 5-methoxy-2-(3-methoxypropyl)-11-nitro-","5-methoxy-2-(3-methoxypropyl)-11-nitro-1H-thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione","18014-08-9",{"$error":"#N/A"},"COCCCN1C(=O)C2=CC(OC)=C3SC4=CC=CC=C4C4=C(C=C(C1=O)C2=C34)[N+]([O-])=O;COCCCN1C(=O)c2cc(OC)c3Sc4ccccc4c5c(cc(C1=O)c2c35)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","KLDRKTQHCOFVKU-UHFFFAOYSA-N","InChI=1S/C23H34N2O6S/c1-30-9-5-8-24-22(26)13-10-15(25(28)29)19-12-6-3-4-7-17(12)32-21-16(31-2)11-14(23(24)27)18(13)20(19)21/h12-21H,3-11H2,1-2H3","COCCCn1c(=O)c2cc(OC)c3c4c2c(c1=O)cc(c4c1c(s3)cccc1)[N+](=O)[O-]","KLDRKTQHCOFVKU-UHFFFAOYSA-N","InChI=1S/C23H34N2O6S/c1-30-9-5-8-24-22(26)13-10-15(25(28)29)19-12-6-3-4-7-17(12)32-21-16(31-2)11-14(23(24)27)18(13)20(19)21/h12-21H,3-11H2,1-2H3","COCCCn1c(=O)c2cc(OC)c3c4c2c(c1=O)cc(c4c1c(s3)cccc1)[N+](=O)[O-]","C23H18N2O6S1",0,"450.088557046","451.095833498","473.077778126","468.122382604","449.081280594",509.102409962,5.385,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63686",{"$error":"#N/A"},"ACLANTATE",{"$error":"#N/A"},"39633-62-0",{"$error":"#N/A"},"CC(=O)OCOC(=O)c1cscc1Nc2cccc(C)c2Cl",false,"cp_cat","KMGLZXXYCVKWOP-UHFFFAOYSA-N","InChI=1S/C15H14ClNO4S/c1-9-4-3-5-12(14(9)16)17-13-7-22-6-11(13)15(19)21-8-20-10(2)18/h3-7,17H,8H2,1-2H3","CC(=O)OCOC(=O)c1cscc1Nc1cccc(c1Cl)C","KMGLZXXYCVKWOP-UHFFFAOYSA-N","InChI=1S/C15H14ClNO4S/c1-9-4-3-5-12(14(9)16)17-13-7-22-6-11(13)15(19)21-8-20-10(2)18/h3-7,17H,8H2,1-2H3","CC(=O)OCOC(=O)c1cscc1Nc1cccc(c1Cl)C","C15H14Cl1N1O4S1",0,"339.033206378","340.04048283","362.022427458","357.067031936","338.025929926",398.047059294,4.295,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["84312",{"$error":"#N/A"},"7-(ß-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one",{"$error":"#N/A"},"578-74-5",{"$error":"#N/A"},"OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O",false,"reach_annex_iii","KMOUJOKENFFTPU-UHFFFAOYSA-N","InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2","OCC1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C(C(C1O)O)O","KMOUJOKENFFTPU-QNDFHXLGSA-N","InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1","OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O","C21H20O10",0,"432.10564684","433.112923292","455.09486792","450.139472398","431.098370388",491.119499756,2.362,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133287",{"$error":"#N/A"},"4-amino-N-(2-methylquinolin-8-yl)benzenesulfonamide",{"$error":"#N/A"},"909782-32-7",{"$error":"#N/A"},"Cc1ccc2cccc(NS(=O)(=O)c3ccc(N)cc3)c2n1",false,"norman","KNNBCKCRMMYSKD-UHFFFAOYSA-N","InChI=1S/C16H15N3O2S/c1-11-5-6-12-3-2-4-15(16(12)18-11)19-22(20,21)14-9-7-13(17)8-10-14/h2-10,19H,17H2,1H3","Nc1ccc(cc1)S(=O)(=O)Nc1cccc2c1nc(C)cc2","KNNBCKCRMMYSKD-UHFFFAOYSA-N","InChI=1S/C16H15N3O2S/c1-11-5-6-12-3-2-4-15(16(12)18-11)19-22(20,21)14-9-7-13(17)8-10-14/h2-10,19H,17H2,1H3","Nc1ccc(cc1)S(=O)(=O)Nc1cccc2c1nc(C)cc2","C16H15N3O2S1",0,"313.08849748","314.095773932","336.07771856","331.122323038","312.081221028",372.102350396,2.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59892","59893","11-hydroxyundecanoic acid","11-Hydroxyundecanoic acid","3669-80-5",{"$error":"#N/A"},"OCCCCCCCCCCC([O-])=O;OCCCCCCCCCCC(O)=O",false,"reach_annex_iii;kemimarket","KNRCBASNXNXUQQ-UHFFFAOYSA-N","InChI=1S/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14)","OCCCCCCCCCCC(=O)O","KNRCBASNXNXUQQ-UHFFFAOYSA-N","InChI=1S/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14)","OCCCCCCCCCCC(=O)O","C11H22O3",0,"202.156894564","203.164171016","225.146115644","220.190720122","201.149618112",261.17074748,2.96,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123108",{"$error":"#N/A"},"2,3,4,9-Tetrachlorodibenzofuran",{"$error":"#N/A"},"83704-33-0",{"$error":"#N/A"},"ClC1=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=CC=C1",false,"t3db","KOJMOXYETDLOPN-UHFFFAOYSA-N","InChI=1S/C12H4Cl4O/c13-6-2-1-3-8-9(6)5-4-7(14)10(15)11(16)12(5)17-8/h1-4H","Clc1cc2c(c(c1Cl)Cl)oc1c2c(Cl)ccc1","KOJMOXYETDLOPN-UHFFFAOYSA-N","InChI=1S/C12H4Cl4O/c13-6-2-1-3-8-9(6)5-4-7(14)10(15)11(16)12(5)17-8/h1-4H","Clc1cc2c(c(c1Cl)Cl)oc1c2c(Cl)ccc1","C12H4Cl4O1",0,"303.901625588","304.90890204","326.890846668","321.935451146","302.894349136",362.915478504,5.909,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59134",{"$error":"#N/A"},"Methysergide","methysergide","361-37-5",{"$error":"#N/A"},"[H]C(CC)(CO)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CN(C)C4=CC=CC(=C34)C2=C1",false,"t3db","KPJZHOPZRAFDTN-UHFFFAOYSA-N","InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)","CCC(N=C(C1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C)O)CO","KPJZHOPZRAFDTN-NQUBZZJWSA-N","InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1","CCC(N=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C)O)CO","C21H27N3O2",0,"353.210327134","354.217603586","376.199548214","371.244152692","352.203050682",412.22418005,2.328,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68169","144058","C18EOx|C18EO2|C18-alcohol polyethoxylate|C18AEO2|2-{2-[2-(Octadecyloxy)ethoxy]ethoxy}ethanol","[Name confidential or not available];2-{2-[2-(octadecyloxy)ethoxy]ethoxy}ethan-1-ol","4439-32-1","NOCAS_891638","OCCOCCOCCOCCCCCCCCCCCCCCCCCC;CCCCCCCCCCCCCCCCCCOCCOCCOCCO",false,"norman;eawagsurf;massbankeusp","KPRFGGDCSHOVQB-UHFFFAOYSA-N","InChI=1S/C24H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h25H,2-24H2,1H3","CCCCCCCCCCCCCCCCCCOCCOCCOCCO","KPRFGGDCSHOVQB-UHFFFAOYSA-N","InChI=1S/C24H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h25H,2-24H2,1H3","CCCCCCCCCCCCCCCCCCOCCOCCOCCO","C24H50O4",0,"402.37091008","403.378186532","425.36013116","420.404735638","401.363633628",461.384762996,8.247,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16859",{"$error":"#N/A"},"N,N-methylenebis(urea)",{"$error":"#N/A"},"13547-17-6",{"$error":"#N/A"},"NC(=O)NCNC(N)=O",false,"cp_cat","KQVLODRFGIKJHZ-UHFFFAOYSA-N","InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)","NC(=O)NCNC(=O)N","KQVLODRFGIKJHZ-UHFFFAOYSA-N","InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)","NC(=O)NCNC(=O)N","C3H8N4O2",0,"132.064725536","133.072001988","155.053946616","150.098551094","131.057449084",191.078578452,-2.409,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"inert_ingredient = 4; pesticide = 4; agricultural = 3; consumer_use = 2; fishing = 1; forestry = 1; hunting = 1; inert_ACToRUseDB = 1","ACToR Assays and Lists = 4; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 4; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["31660",{"$error":"#N/A"},"(1R,2R,5S)-Isodihydrocarveol","Isodihydrocarveol","18675-35-9",{"$error":"#N/A"},"C[C@@H]1CC[C@@H](C[C@H]1O)C(=C)C",false,"efsa","KRCZYMFUWVJCLI-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3","CC(=C)C1CCC(C(C1)O)C","KRCZYMFUWVJCLI-KXUCPTDWSA-N","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1","CC(=C)[C@H]1CC[C@H]([C@@H](C1)O)C","C10H18O1",0,"154.135765196","155.143041648","177.124986276","172.169590754","153.128488744",213.149618112,2.395,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["134116","134117","dimethyl (Z)-1-methyl-3-(methylamino)-3-oxoprop-1-enyl phosphate","Dimethyl (Z)-1-methyl-3-(methylamino)-3-oxoprop-1-enyl phosphate;(Z)-Monocrotophos","919-44-8",{"$error":"#N/A"},"CNC(=O)/C=C(/C)O[P](=O)(OC)OC;CNC(=O)\\C=C(\\C)OP(=O)(OC)OC",false,"reach_annex_iii;cp_cat;kemimarket","KRTSDMXIXPKRQR-UHFFFAOYSA-N","InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)","CNC(=O)C=C(OP(=O)(OC)OC)C","KRTSDMXIXPKRQR-WAYWQWQTSA-N","InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5-","CNC(=O)/C=C(\\OP(=O)(OC)OC)/C","C7H14N1O5P1",0,"223.060959048","224.0682355","246.050180128","241.094784606","222.053682596",282.074811964,-0.488,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["25735",{"$error":"#N/A"},"6-Methylhepta-3,5-dien-2-one","6-methylhepta-3,5-dien-2-one;METHYLHEPTADIENONE;6-Methylhepta-3,5-dien-2-one.","1604-28-0",{"$error":"#N/A"},"CC(C)=C/C=C/C(C)=O",false,"norman;cosing;reach_annex_iii;cp_cat","KSKXSFZGARKWOW-UHFFFAOYSA-N","InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3","CC(=CC=CC(=O)C)C","KSKXSFZGARKWOW-GQCTYLIASA-N","InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+","CC(=C/C=C/C(=O)C)C","C8H12O1",0,"124.088815004","125.096091456","147.078036084","142.122640562","123.081538552",183.10266792,1.754,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59211",{"$error":"#N/A"},"Chlorflurazole",{"$error":"#N/A"},"3615-21-2",{"$error":"#N/A"},"FC(F)(F)c1[nH]c2ccc(Cl)c(Cl)c2n1",false,"cp_cat","KSROTSBULDYPKA-UHFFFAOYSA-N","InChI=1S/C8H3Cl2F3N2/c9-3-1-2-4-6(5(3)10)15-7(14-4)8(11,12)13/h1-2H,(H,14,15)","Clc1ccc2c(c1Cl)nc([nH]2)C(F)(F)F","KSROTSBULDYPKA-UHFFFAOYSA-N","InChI=1S/C8H3Cl2F3N2/c9-3-1-2-4-6(5(3)10)15-7(14-4)8(11,12)13/h1-2H,(H,14,15)","Clc1ccc2c(c1Cl)nc([nH]2)C(F)(F)F","C8H3Cl2F3N2",0,"253.962538136","254.969814588","276.951759216","271.996363694","252.955261684",312.976391052,3.496,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["118397","118398","1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-hydroxy-","2-hydroxy-1H-benz[de]isoquinoline-1,3(2H)-dione","7797-81-1",{"$error":"#N/A"},"ON1C(=O)C2=CC=CC3=CC=CC(C1=O)=C23;ON1C(=O)c2cccc3cccc(C1=O)c23",false,"kemimarket;reach_annex_iii","KTWCUGUUDHJVIH-UHFFFAOYSA-N","InChI=1S/C12H7NO3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16/h1-6,16H","On1c(=O)c2cccc3c2c(c1=O)ccc3","KTWCUGUUDHJVIH-UHFFFAOYSA-N","InChI=1S/C12H7NO3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16/h1-6,16H","On1c(=O)c2cccc3c2c(c1=O)ccc3","C12H7N1O3",0,"213.042593094","214.049869546","236.031814174","231.076418652","212.035316642",272.05644601,2.572,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47753","47754","p-Cyclohexylbenzaldehyde","p-cyclohexylbenzaldehyde","27634-89-5",{"$error":"#N/A"},"O=CC1=CC=C(C=C1)C1CCCCC1;O=Cc1ccc(cc1)C2CCCCC2",false,"kemimarket;reach_annex_iii","KUHNCPCUPOPMDY-UHFFFAOYSA-N","InChI=1S/C13H16O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h6-10,12H,1-5H2","O=Cc1ccc(cc1)C1CCCCC1","KUHNCPCUPOPMDY-UHFFFAOYSA-N","InChI=1S/C13H16O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h6-10,12H,1-5H2","O=Cc1ccc(cc1)C1CCCCC1","C13H16O1",0,"188.120115132","189.127391584","211.109336212","206.15394069","187.11283868",247.133968048,4.49,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16139","16140","SODIUM CAPRYLYL SUL- FONATE","1-Decanesulfonic acid, sodium salt","13419-61-9",{"$error":"#N/A"},"[Na+].CCCCCCCCCC[S]([O-])(=O)=O;[Na+].CCCCCCCCCCS([O-])(=O)=O",false,"norman;eucosmetics","KVGOXGQSTGQXDD-UHFFFAOYSA-N","InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)","CCCCCCCCCCS(=O)(=O)O","KVGOXGQSTGQXDD-UHFFFAOYSA-N","InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)","CCCCCCCCCCS(=O)(=O)O","C10H22O3S1",0,"222.128965294","223.136241746","245.118186374","240.162790852","221.121688842",281.14281821,3.862,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["20697","20698;45875;102429","DISODIUM STEARYL SUL- FOSUCCINAMATE","DISODIUM STEARYL SULFOSUCCINAMATE;disodium 4-(octadecylamino)-4-oxo-2-sulphonatobutyrate;DISODIUM N-OCTADECYLSULFOSUCCINAMATE;diammonium 4-(octadecylamino)-4-oxo-2(or 3)-sulphonatobutyrate","14481-60-8","26469-98-7;68128-59-6","[Na+].[Na+].CCCCCCCCCCCCCCCCCCNC(=O)CC(C([O-])=O)[S]([O-])(=O)=O;N.N.CCCCCCCCCCCCCCCCCCNC(=O)CC(C(O)=O)[S](O)(=O)=O",false,"norman;cosing;cp_cat","KVQVUCIQVFGPMS-UHFFFAOYSA-N","InChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)","CCCCCCCCCCCCCCCCCCNC(=O)CC(S(=O)(=O)O)C(=O)O","KVQVUCIQVFGPMS-UHFFFAOYSA-N","InChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)","CCCCCCCCCCCCCCCCCCNC(=O)CC(S(=O)(=O)O)C(=O)O","C22H43N1O6S1",0,"449.281108836","450.288385288","472.270329916","467.314934394","448.273832384",508.294961752,6.796,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["20734",{"$error":"#N/A"},"Dioctyl succinate","DICAPRYL SUCCINATE","14491-66-8",{"$error":"#N/A"},"CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC",false,"cosing;reach_annex_iii","KWABLUYIOFEZOY-UHFFFAOYSA-N","InChI=1S/C20H38O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h3-18H2,1-2H3","CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC","KWABLUYIOFEZOY-UHFFFAOYSA-N","InChI=1S/C20H38O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h3-18H2,1-2H3","CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC","C20H38O4",0,"342.277009696","343.284286148","365.266230776","360.310835254","341.269733244",401.290862612,7.184,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42301","42302;42303","2,2-Dimethoxy-1,2-diphenylethanone","2,2-dimethoxy-1,2-diphenylethan-1-one;PHENYLDIMETHOXYACETOPHENONE","24650-42-8",{"$error":"#N/A"},"COC(OC)(C(=O)C1=CC=CC=C1)C1=CC=CC=C1;COC(OC)(C(=O)c1ccccc1)c1ccccc1;COC(OC)(C(=O)c1ccccc1)c2ccccc2",false,"kemimarket;stoffident;norman;cosing;cp_cat","KWVGIHKZDCUPEU-UHFFFAOYSA-N","InChI=1S/C16H16O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3","COC(C(=O)c1ccccc1)(c1ccccc1)OC","KWVGIHKZDCUPEU-UHFFFAOYSA-N","InChI=1S/C16H16O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3","COC(C(=O)c1ccccc1)(c1ccccc1)OC","C16H16O3",0,"256.109944372","257.117220824","279.099165452","274.14376993","255.10266792",315.123797288,2.994,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"photoinitiator = 76","photoinitiator = 75; masking = 1","manufacturing = 32; paint = 13; printing = 12; adhesive = 8; ink = 5; furniture = 4; building_material = 3; wood = 3; chemical = 2; colorant = 2; consumer_use = 2; electrical = 2; electronics = 2; metals = 2; photographic = 2; plastics = 2; radio = 2; rubber = 2; TV = 2; binding = 1; building_construction = 1; computer = 1; consumer_use_ACToRUseDB = 1; dental = 1; detected = 1; export = 1; fluid_property_modulator = 1; industrial_manufacturing_ACToRUseDB = 1; machines = 1; minerals = 1; non_volatile_organic = 1; paper = 1; personal_care = 1; process_regulator = 1; solvent = 1; surface_treatment = 1; tools = 1; toothbrush = 1","SPIN NACE = 22; SPIN detpcat = 19; SPIN Industrial sector = 15; SPIN UC62 = 7; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3; ACToR UseDB = 2; ACToR Assays and Lists = 1"]
["79510",{"$error":"#N/A"},"Sodium 4-hydroxyphenylglyoxylate",{"$error":"#N/A"},"54537-30-3",{"$error":"#N/A"},"[Na+].Oc1ccc(cc1)C(=O)C([O-])=O",false,"reach_annex_iii","KXFJZKUFXHWWAJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)","Oc1ccc(cc1)C(=O)C(=O)O","KXFJZKUFXHWWAJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)","Oc1ccc(cc1)C(=O)C(=O)O","C8H6O4",0,"166.026608672","167.033885124","189.015829752","184.06043423","165.01933222",225.040461588,0.845,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67374",{"$error":"#N/A"},"Thenium closilate","thenium closilate","4304-40-9",{"$error":"#N/A"},"C[N+](C)(CCOc1ccccc1)Cc2sccc2.[O-][S](=O)(=O)c3ccc(Cl)cc3",true,"reach_annex_iii;cp_cat","KYCIUIVANPKXLW-UHFFFAOYSA-N","InChI=1S/C15H20NOS/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/q+1","C[N+](Cc1cccs1)(CCOc1ccccc1)C","KYCIUIVANPKXLW-UHFFFAOYSA-N","InChI=1S/C15H20NOS/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/q+1","C[N+](Cc1cccs1)(CCOc1ccccc1)C","C15H20N1O1S1",1,"262.12656","263.133836452","285.11578108","280.160385558","261.119283548",321.140412916,2.371,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36724",{"$error":"#N/A"},"orotidylic acid",{"$error":"#N/A"},"2149-82-8",{"$error":"#N/A"},"OC1C(O)C(OC1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O",false,"cp_cat","KYOBSHFOBAOFBF-UHFFFAOYSA-N","InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)","OC1C(O)C(OC1n1c(=O)[nH]c(=O)cc1C(=O)O)COP(=O)(O)O","KYOBSHFOBAOFBF-UHFFFAOYSA-N","InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)","OC1C(O)C(OC1n1c(=O)[nH]c(=O)cc1C(=O)O)COP(=O)(O)O","C10H13N2O11P1",0,"368.025695746","369.032972198","391.014916826","386.059521304","367.018419294",427.039548662,-3.375,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62594","135386;135387;135388","Desvenlafaxine Succinate","O-desmethylvenlafaxine;O-Desmethyl Venlafaxine;Desvenlafaxine","386750-22-7","93413-62-8","O.CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2.OC(=O)CCC(O)=O;CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O;CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1;CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2",true,"cp_cat;norman;athenssus;massbankeusp;massbankref;mzclouddb;nemilist;normanct15;normanews","KYYIDSXMWOZKMP-UHFFFAOYSA-N","InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3","CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C","KYYIDSXMWOZKMP-UHFFFAOYSA-N","InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3","CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C","C16H25N1O2",0,"263.18852905","264.195805502","286.17775013","281.222354608","262.181252598",322.202381966,2.508,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; antidepressant = 2; drug_ACToRUseDB = 1; serotonin_norepinephrine_reuptake_inhibitor = 1","ACToR Assays and Lists = 3; Drugbank = 3; ACToR UseDB = 1"]
["77371",{"$error":"#N/A"},"ANHYDROXYLITOL","1,4-anhydro-D-xylitol","53448-53-6",{"$error":"#N/A"},"OC[C@H]1OC[C@H](O)[C@H]1O",false,"cosing;reach_annex_iii","KZVAAIRBJJYZOW-UHFFFAOYSA-N","InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2","OCC1OCC(C1O)O","KZVAAIRBJJYZOW-VPENINKCSA-N","InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1","OC[C@H]1OC[C@@H]([C@H]1O)O","C5H10O4",0,"134.0579088","135.065185252","157.04712988","152.091734358","133.050632348",193.071761716,-1.348,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54593",{"$error":"#N/A"},"3-galactosyllactose",{"$error":"#N/A"},"32694-82-9",{"$error":"#N/A"},"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@@H](O)C=O",false,"cp_cat","KZZUYHVLNLDKLB-UHFFFAOYSA-N","InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2","OCC(C(C(C(C=O)O)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)O","KZZUYHVLNLDKLB-KZCWKWOXSA-N","InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13+,14+,15+,16-,17-,18-/m0/s1","OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O","C18H32O16",0,"504.169034944","505.176311396","527.158256024","522.202860502","503.161758492",563.18288786,-6.399,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67580","67581;71553;71554;71555","1,2-dimethyl-3,5-diphenylpyrazolium methylsulphate","Difenzoquat metilsulfate;Difenzoquat;1,2-dimethyl-3,5-diphenyl-1H-pyrazolium","43222-48-6","49866-87-7","CO[S]([O-])(=O)=O.Cn1c(cc(c2ccccc2)[n+]1C)c3ccccc3;COS([O-])(=O)=O.CN1C(=CC(C2=CC=CC=C2)=[N+]1C)C1=CC=CC=C1;CN1C(=CC(C2=CC=CC=C2)=[N+]1C)C1=CC=CC=C1;Cn1c(cc(-c2ccccc2)[n+]1C)-c1ccccc1;Cn1c(cc(c2ccccc2)[n+]1C)c3ccccc3",true,"reach_annex_iii;cp_cat;dntscreen;kemimarket;tox21sl;toxcast;t3db;mzclouddb;stoffident;norman","LBGPXIPGGRQBJW-UHFFFAOYSA-N","InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1","C[n+]1c(cc(n1C)c1ccccc1)c1ccccc1","LBGPXIPGGRQBJW-UHFFFAOYSA-N","InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1","C[n+]1c(cc(n1C)c1ccccc1)c1ccccc1","C17H17N2",1,"249.139173564","250.146450016","272.128394644","267.172999122","248.131897112",308.15302648,4,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 7; agrochemical = 5; crop = 5; food_additive = 2; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 12; ACToR UseDB = 1"]
["25820",{"$error":"#N/A"},"1,1,1,3,5,7,7,7-Octamethyltetrasiloxane",{"$error":"#N/A"},"16066-09-4",{"$error":"#N/A"},"C[Si](O[Si](C)O[Si](C)(C)C)O[Si](C)(C)C",false,"norman","LBPUHXCOWXUVCE-UHFFFAOYSA-N","InChI=1S/C8H26O3Si4/c1-12(10-14(3,4)5)9-13(2)11-15(6,7)8/h12-13H,1-8H3","C[SiH](O[Si](C)(C)C)O[SiH](O[Si](C)(C)C)C","LBPUHXCOWXUVCE-UHFFFAOYSA-N","InChI=1S/C8H26O3Si4/c1-12(10-14(3,4)5)9-13(2)11-15(6,7)8/h12-13H,1-8H3","C[SiH](O[Si](C)(C)C)O[SiH](O[Si](C)(C)C)C","C8H26O3Si4",0,"282.095900652","283.103177104","305.085121732","300.12972621","281.0886242",341.109753568,4.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25909",{"$error":"#N/A"},"Dibutyl suberate",{"$error":"#N/A"},"16090-77-0",{"$error":"#N/A"},"CCCCOC(=O)CCCCCCC(=O)OCCCC",false,"kemimarket;reach_annex_iii","LBXQUCHUHCBNTC-UHFFFAOYSA-N","InChI=1S/C16H30O4/c1-3-5-13-19-15(17)11-9-7-8-10-12-16(18)20-14-6-4-2/h3-14H2,1-2H3","CCCCOC(=O)CCCCCCC(=O)OCCCC","LBXQUCHUHCBNTC-UHFFFAOYSA-N","InChI=1S/C16H30O4/c1-3-5-13-19-15(17)11-9-7-8-10-12-16(18)20-14-6-4-2/h3-14H2,1-2H3","CCCCOC(=O)CCCCCCC(=O)OCCCC","C16H30O4",0,"286.21440944","287.221685892","309.20363052","304.248234998","285.207132988",345.228262356,4.486,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68019",{"$error":"#N/A"},"ANISOPIROL",{"$error":"#N/A"},"442-03-5",{"$error":"#N/A"},"COc1ccccc1N2CCN(CCCC(O)c3ccc(F)cc3)CC2",false,"cp_cat","LCZRXFYSMJIDQQ-UHFFFAOYSA-N","InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3","COc1ccccc1N1CCN(CC1)CCCC(c1ccc(cc1)F)O","LCZRXFYSMJIDQQ-UHFFFAOYSA-N","InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3","COc1ccccc1N1CCN(CC1)CCCC(c1ccc(cc1)F)O","C21H27F1N2O2",0,"358.205656324","359.212932776","381.194877404","376.239481882","357.198379872",417.21950924,3.89,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108834",{"$error":"#N/A"},"Sodium 6-amino-4-hydroxy-5-[[2-(phenoxysulphonyl)phenyl]azo]naphthalene-2-sulphonate",{"$error":"#N/A"},"70209-95-9",{"$error":"#N/A"},"[Na+].[O-][S](=O)(=O)C1=CC(=O)C2=C(NNc3ccccc3[S](=O)(=O)Oc4ccccc4)C(=N)C=CC2=C1",false,"reach_annex_iii","LDLKGGMQVMLOBM-UHFFFAOYSA-N","InChI=1S/C22H17N3O7S2/c23-17-11-10-14-12-16(33(27,28)29)13-19(26)21(14)22(17)25-24-18-8-4-5-9-20(18)34(30,31)32-15-6-2-1-3-7-15/h1-13,21,23-24H,(H,27,28,29)","N=C1C=CC2=CC(=CC(=O)C2C1=NNc1ccccc1S(=O)(=O)Oc1ccccc1)S(=O)(=O)O","LDLKGGMQVMLOBM-SHARZGKASA-N","InChI=1S/C22H17N3O7S2/c23-17-11-10-14-12-16(33(27,28)29)13-19(26)21(14)22(17)25-24-18-8-4-5-9-20(18)34(30,31)32-15-6-2-1-3-7-15/h1-13,21,23-24H,(H,27,28,29)/b23-17?,25-22-","N=C1C=CC2=CC(=CC(=O)C2/C/1=N\\Nc1ccccc1S(=O)(=O)Oc1ccccc1)S(=O)(=O)O","C22H17N3O7S2",0,"499.050791374","500.058067826","522.040012454","517.084616932","498.043514922",558.06464429,1.711,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93057",{"$error":"#N/A"},"Diheptyl sulphide","Heptane, 1,1'-thiobis-","629-65-2",{"$error":"#N/A"},"CCCCCCCSCCCCCCC",false,"kemimarket;reach_annex_iii","LEMIDOZYVQXGLI-UHFFFAOYSA-N","InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3","CCCCCCCSCCCCCCC","LEMIDOZYVQXGLI-UHFFFAOYSA-N","InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3","CCCCCCCSCCCCCCC","C14H30S1",0,"230.20682169","231.214098142","253.19604277","248.240647248","229.199545238",289.220674606,7.295,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59519","59520","Cyclopentanol, 1-(2-propenyl)-","1-allylcyclopentan-1-ol","36399-21-0",{"$error":"#N/A"},"OC1(CC=C)CCCC1;OC1(CCCC1)CC=C",false,"kemimarket;reach_annex_iii","LEWSEJSBOCWBQY-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-2-5-8(9)6-3-4-7-8/h2,9H,1,3-7H2","C=CCC1(O)CCCC1","LEWSEJSBOCWBQY-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-2-5-8(9)6-3-4-7-8/h2,9H,1,3-7H2","C=CCC1(O)CCCC1","C8H14O1",0,"126.104465068","127.11174152","149.093686148","144.138290626","125.097188616",185.118317984,1.738,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88537",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"6054-51-9",{"$error":"#N/A"},"COc1ccc2C(/CCCc2c1[N+]([O-])=O)=N/OC(=O)c3cc(OC)c(OC)c(OC)c3",false,"reach_annex_iii","LFIRTRQMMKUPNZ-UHFFFAOYSA-N","InChI=1S/C21H22N2O8/c1-27-16-9-8-13-14(19(16)23(25)26)6-5-7-15(13)22-31-21(24)12-10-17(28-2)20(30-4)18(11-12)29-3/h8-11H,5-7H2,1-4H3","COc1cc(cc(c1OC)OC)C(=O)ON=C1CCCc2c1ccc(c2[N+](=O)[O-])OC","LFIRTRQMMKUPNZ-PXLXIMEGSA-N","InChI=1S/C21H22N2O8/c1-27-16-9-8-13-14(19(16)23(25)26)6-5-7-15(13)22-31-21(24)12-10-17(28-2)20(30-4)18(11-12)29-3/h8-11H,5-7H2,1-4H3/b22-15+","COc1cc(cc(c1OC)OC)C(=O)O/N=C/1\\CCCc2c1ccc(c2[N+](=O)[O-])OC","C21H22N2O8",0,"430.137615684","431.144892136","453.126836764","448.171441242","429.130339232",489.1514686,3.642,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49829",{"$error":"#N/A"},"(R)-Azidophenylacetic acid","(R)-azidophenylacetic acid","29125-25-5",{"$error":"#N/A"},"OC(=O)[C@H](N=[N+]=[N-])C1=CC=CC=C1",false,"kemimarket","LGDAPOJSQBGPDS-UHFFFAOYSA-O","InChI=1S/C8H7N3O2/c9-11-10-7(8(12)13)6-4-2-1-3-5-6/h1-5,7,9H/p+1","OC(=O)C(c1ccccc1)N=[N+]=N","LGDAPOJSQBGPDS-SSDOTTSWSA-O","InChI=1S/C8H7N3O2/c9-11-10-7(8(12)13)6-4-2-1-3-5-6/h1-5,7,9H/p+1/t7-/m1/s1","OC(=O)[C@@H](c1ccccc1)N=[N+]=N","C8H8N3O2",1,"178.061651526","179.068927978","201.050872606","196.095477084","177.054375074",237.075504442,1.997,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51494",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"30273-22-4",{"$error":"#N/A"},"CCc1cc(Br)ccc1N",false,"reach_annex_iii","LGOZNQPHTIGMQJ-UHFFFAOYSA-N","InChI=1S/C8H10BrN/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2,10H2,1H3","CCc1cc(Br)ccc1N","LGOZNQPHTIGMQJ-UHFFFAOYSA-N","InChI=1S/C8H10BrN/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2,10H2,1H3","CCc1cc(Br)ccc1N","C8H10Br1N1",0,"198.99966223","200.006938682","221.98888331","217.033487788","197.992385778",258.013515146,2.693,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2953",{"$error":"#N/A"},"3-tert-butyladipic acid",{"$error":"#N/A"},"10347-88-3",{"$error":"#N/A"},"CC(C)(C)C(CCC(O)=O)CC(O)=O",false,"reach_annex_iii","LHSCNQRBIIDZCB-UHFFFAOYSA-N","InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)","OC(=O)CCC(C(C)(C)C)CC(=O)O","LHSCNQRBIIDZCB-UHFFFAOYSA-N","InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)","OC(=O)CCC(C(C)(C)C)CC(=O)O","C10H18O4",0,"202.120509056","203.127785508","225.109730136","220.154334614","201.113232604",261.134361972,2.197,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34449",{"$error":"#N/A"},"2-Bromo-6-chloro-4-fluoroaniline",{"$error":"#N/A"},"201849-14-1",{"$error":"#N/A"},"Nc1c(Cl)cc(F)cc1Br",false,"reach_annex_iii","LIBGMUMMWYKJSC-UHFFFAOYSA-N","InChI=1S/C6H4BrClFN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2","Fc1cc(Cl)c(c(c1)Br)N","LIBGMUMMWYKJSC-UHFFFAOYSA-N","InChI=1S/C6H4BrClFN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2","Fc1cc(Cl)c(c(c1)Br)N","C6H4Br1Cl1F1N1",0,"222.919967948","223.9272444","245.909189028","240.953793506","221.912691496",281.933820864,2.786,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40772",{"$error":"#N/A"},"4-chloro-8-(trifluoromethyl)quinoline",{"$error":"#N/A"},"23779-97-7",{"$error":"#N/A"},"FC(F)(F)c1cccc2c(Cl)ccnc12",false,"reach_annex_iii","LINGICLAECZKAW-UHFFFAOYSA-N","InChI=1S/C10H5ClF3N/c11-8-4-5-15-9-6(8)2-1-3-7(9)10(12,13)14/h1-5H","Clc1ccnc2c1cccc2C(F)(F)F","LINGICLAECZKAW-UHFFFAOYSA-N","InChI=1S/C10H5ClF3N/c11-8-4-5-15-9-6(8)2-1-3-7(9)10(12,13)14/h1-5H","Clc1ccnc2c1cccc2C(F)(F)F","C10H5Cl1F3N1",0,"231.00626148","232.013537932","253.99548256","249.040087038","229.998985028",290.020114396,3.672,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["206","207","N(4)-Acetylsulfamethazine","N4-Acetylsulfamethazine","100-90-3",{"$error":"#N/A"},"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(C)=CC(C)=N1;O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C",false,"itnantibiotic;massbankref;mzclouddb;normanct15;stoffident;norman","LJKAKWDUZRJNPJ-UHFFFAOYSA-N","InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)","CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C","LJKAKWDUZRJNPJ-UHFFFAOYSA-N","InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)","CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C","C14H16N4O3S1",0,"320.094311142","321.101587594","343.083532222","338.1281367","319.08703469",379.108164058,1.034,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70185","70186","Thiosildenafil",{"$error":"#N/A"},"479073-79-5",{"$error":"#N/A"},"CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1;CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1",false,"mzclouddb;stoffident;norman","LJUBVCQVNMLSTQ-UHFFFAOYSA-N","InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)","CCCc1nn(c2c1[nH]c(nc2=S)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C","LJUBVCQVNMLSTQ-UHFFFAOYSA-N","InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)","CCCc1nn(c2c1[nH]c(nc2=S)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C","C22H30N6O3S2",0,"490.18208034","491.189356792","513.17130142","508.215905898","489.174803888",549.195933256,2.788,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144738",{"$error":"#N/A"},"N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl urea",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"Clc2cc(ccc2Oc1ccc(NC(N)=O)c(F)c1)C(F)(F)F",false,"efsa","LKTWHTFYRKMCRG-UHFFFAOYSA-N","InChI=1S/C14H9ClF4N2O2/c15-9-5-7(14(17,18)19)1-4-12(9)23-8-2-3-11(10(16)6-8)21-13(20)22/h1-6H,(H3,20,21,22)","NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F","LKTWHTFYRKMCRG-UHFFFAOYSA-N","InChI=1S/C14H9ClF4N2O2/c15-9-5-7(14(17,18)19)1-4-12(9)23-8-2-3-11(10(16)6-8)21-13(20)22/h1-6H,(H3,20,21,22)","NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F","C14H9Cl1F4N2O2",0,"348.028868058","349.03614451","371.018089138","366.062693616","347.021591606",407.042720974,3.587,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61893",{"$error":"#N/A"},"alpha-glutamyltryptophan",{"$error":"#N/A"},"38101-59-6",{"$error":"#N/A"},"NC(CCC(O)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O",false,"cp_cat","LLEUXCDZPQOJMY-UHFFFAOYSA-N","InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)","OC(=O)CCC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)N","LLEUXCDZPQOJMY-UHFFFAOYSA-N","InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)","OC(=O)CCC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)N","C16H19N3O5",0,"333.132470738","334.13974719","356.121691818","351.166296296","332.125194286",392.146323654,-2.098,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32589",{"$error":"#N/A"},"3,6-bis[(4-chloro-2-phosphonophenyl)azo]-4,5-dihydroxynaphthalene-2,7-disulphonic acid","2,7-Naphthalenedisulfonic acid, 3,6-bis[(4-chloro-2-phosphonophenyl)azo]-4,5-dihydroxy-","1914-99-4",{"$error":"#N/A"},"OC1=C(N=NC2=C(C=C(Cl)C=C2)P(O)(O)=O)C(=CC2=CC(=C(N=NC3=CC=C(Cl)C=C3P(O)(O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O",false,"kemimarket","LMBABJNSZGKTBA-UHFFFAOYSA-N","InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)","Clc1ccc(c(c1)P(=O)(O)O)N=Nc1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1P(=O)(O)O)Cl)S(=O)(=O)O","LMBABJNSZGKTBA-UHFFFAOYSA-N","InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)","Clc1ccc(c(c1)P(=O)(O)O)N=Nc1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1P(=O)(O)O)Cl)S(=O)(=O)O","C22H16Cl2N4O14P2S2",0,"755.895671092","756.902947544","778.884892172","773.92949665","754.88839464",814.909524008,1.502,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69463","69464","3-Phenyl-N-((vinyloxy)carbonyl)-L-alanine","3-phenyl-N-[(vinyloxy)carbonyl]-L-alanine","46827-90-1",{"$error":"#N/A"},"OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC=C;OC(=O)[C@H](Cc1ccccc1)NC(=O)OC=C",false,"kemimarket;reach_annex_iii","LMKGVUJKILHRCE-UHFFFAOYSA-N","InChI=1S/C12H13NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)","C=COC(=O)NC(C(=O)O)Cc1ccccc1","LMKGVUJKILHRCE-JTQLQIEISA-N","InChI=1S/C12H13NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)/t10-/m0/s1","C=COC(=O)N[C@H](C(=O)O)Cc1ccccc1","C12H13N1O4",0,"235.084457906","236.091734358","258.073678986","253.118283464","234.077181454",294.098310822,1.687,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51525","51526","N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide","2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide","302964-08-5",{"$error":"#N/A"},"CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(Cl)=N1;Cc1nc(Cl)cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)n1",false,"stoffident;norman","LMXUWARKUIELGT-UHFFFAOYSA-N","InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)","Clc1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(n1)C","LMXUWARKUIELGT-UHFFFAOYSA-N","InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)","Clc1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(n1)C","C16H13Cl2N5O1S1",0,"393.021786236","394.029062688","416.011007316","411.055611794","392.014509784",452.035639152,2.711,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59115",{"$error":"#N/A"},"Bromo(3-bromopropyl)triphenylphosphorus",{"$error":"#N/A"},"3607-17-8",{"$error":"#N/A"},"[Br-].BrCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3",false,"reach_annex_iii","LNQACCOAGJGYQQ-UHFFFAOYSA-N","InChI=1S/C21H21BrP/c22-17-10-18-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/q+1","BrCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1","LNQACCOAGJGYQQ-UHFFFAOYSA-N","InChI=1S/C21H21BrP/c22-17-10-18-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/q+1","BrCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1","C21H21Br1P1",1,"383.056425062","384.063701514","406.045646142","401.09025062","382.04914861",442.070277978,7.867,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5217","5218","Benzeneacetaldehyde, 4-methoxy-.alpha.-oxo-","2-(4-methoxyphenyl)-2-oxoacetaldehyde","1076-95-5",{"$error":"#N/A"},"COC1=CC=C(C=C1)C(=O)C=O;COc1ccc(cc1)C(=O)C=O",false,"kemimarket;reach_annex_iii","LNZBSIXPXJKKDF-UHFFFAOYSA-N","InChI=1S/C9H8O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-6H,1H3","COc1ccc(cc1)C(=O)C=O","LNZBSIXPXJKKDF-UHFFFAOYSA-N","InChI=1S/C9H8O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-6H,1H3","COc1ccc(cc1)C(=O)C=O","C9H8O3",0,"164.047344116","165.054620568","187.036565196","182.081169674","163.040067664",223.061197032,1.247,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63165","63166","3-Hydroxy-N-nitropyridine-2-carboxamide","3-hydroxy-N-nitropyridine-2-carboxamide","3920-61-4",{"$error":"#N/A"},"OC1=C(N=CC=C1)C(=O)N[N+]([O-])=O;Oc1cccnc1C(=O)N[N+]([O-])=O",false,"kemimarket;reach_annex_iii","LOVYOAUMMLYBON-UHFFFAOYSA-N","InChI=1S/C6H5N3O4/c10-4-2-1-3-7-5(4)6(11)8-9(12)13/h1-3,10H,(H,8,11)","[O-][N+](=O)NC(=O)c1ncccc1O","LOVYOAUMMLYBON-UHFFFAOYSA-N","InChI=1S/C6H5N3O4/c10-4-2-1-3-7-5(4)6(11)8-9(12)13/h1-3,10H,(H,8,11)","[O-][N+](=O)NC(=O)c1ncccc1O","C6H5N3O4",0,"183.02800567","184.035282122","206.01722675","201.061831228","182.020729218",242.041858586,1.18,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97563",{"$error":"#N/A"},"pazelliptine","N,N-diethyl-N'-(6-methyl-5H-pyrido[3',4':4,5]pyrrolo[2,3-g]isoquinolin-10-yl)propane-1,3-diamine","65222-35-7",{"$error":"#N/A"},"CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12",false,"reach_annex_iii;cp_cat","LPHSYQSMAGVYNT-UHFFFAOYSA-N","InChI=1S/C22H27N5/c1-4-27(5-2)12-6-9-24-22-18-13-17-19-14-23-10-8-20(19)26-21(17)15(3)16(18)7-11-25-22/h7-8,10-11,13-14,26H,4-6,9,12H2,1-3H3,(H,24,25)","CCN(CCCNc1nccc2c1cc1c3cnccc3[nH]c1c2C)CC","LPHSYQSMAGVYNT-UHFFFAOYSA-N","InChI=1S/C22H27N5/c1-4-27(5-2)12-6-9-24-22-18-13-17-19-14-23-10-8-20(19)26-21(17)15(3)16(18)7-11-25-22/h7-8,10-11,13-14,26H,4-6,9,12H2,1-3H3,(H,24,25)","CCN(CCCNc1nccc2c1cc1c3cnccc3[nH]c1c2C)CC","C22H27N5",0,"361.226645914","362.233922366","384.215866994","379.260471472","360.219369462",420.24049883,3.95,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55628",{"$error":"#N/A"},"isomalathion",{"$error":"#N/A"},"3344-12-5",{"$error":"#N/A"},"CCOC(=O)CC(S[P](=O)(OC)SC)C(=O)OCC",false,"cp_cat","LPQDGVLVYVULMX-UHFFFAOYSA-N","InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4/h8H,5-7H2,1-4H3","CCOC(=O)CC(C(=O)OCC)SP(=O)(SC)OC","LPQDGVLVYVULMX-UHFFFAOYSA-N","InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4/h8H,5-7H2,1-4H3","CCOC(=O)CC(C(=O)OCC)SP(=O)(SC)OC","C10H19O6P1S2",0,"330.036066278","331.04334273","353.025287358","348.069891836","329.028789826",389.049919194,0.787,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["124656",{"$error":"#N/A"},"2-[[1-(benzyl)-4-piperidyl]amino]butyramide",{"$error":"#N/A"},"84196-17-8",{"$error":"#N/A"},"CCC(NC1CCN(CC1)Cc2ccccc2)C(N)=O",false,"reach_annex_iii","LQPQEIAICVVOIT-UHFFFAOYSA-N","InChI=1S/C16H25N3O/c1-2-15(16(17)20)18-14-8-10-19(11-9-14)12-13-6-4-3-5-7-13/h3-7,14-15,18H,2,8-12H2,1H3,(H2,17,20)","CCC(C(=O)N)NC1CCN(CC1)Cc1ccccc1","LQPQEIAICVVOIT-UHFFFAOYSA-N","InChI=1S/C16H25N3O/c1-2-15(16(17)20)18-14-8-10-19(11-9-14)12-13-6-4-3-5-7-13/h3-7,14-15,18H,2,8-12H2,1H3,(H2,17,20)","CCC(C(=O)N)NC1CCN(CC1)Cc1ccccc1","C16H25N3O1",0,"275.19976245","276.207038902","298.18898353","293.233588008","274.192485998",334.213615366,1.468,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127308",{"$error":"#N/A"},"Pentylpiperidine",{"$error":"#N/A"},"85187-53-7",{"$error":"#N/A"},"CCCCCN1CCCCC1",false,"reach_annex_iii","LQWJONARYDIOSE-UHFFFAOYSA-N","InChI=1S/C10H21N/c1-2-3-5-8-11-9-6-4-7-10-11/h2-10H2,1H3","CCCCCN1CCCCC1","LQWJONARYDIOSE-UHFFFAOYSA-N","InChI=1S/C10H21N/c1-2-3-5-8-11-9-6-4-7-10-11/h2-10H2,1H3","CCCCCN1CCCCC1","C10H21N1",0,"155.167399682","156.174676134","178.156620762","173.20122524","154.16012323",214.181252598,2.846,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15793","15794;15795;85242","clobenzorex","Clobenzorex;(+)-N-(o-chlorobenzyl)-a-methylphenethylamine hydrochloride","13364-32-4","5843-53-8","[H+].[Cl-].CC(Cc1ccccc1)NCc2ccccc2Cl;CC(CC1=CC=CC=C1)NCC1=CC=CC=C1Cl;CC(Cc1ccccc1)NCc1ccccc1Cl",false,"reach_annex_iii;cp_cat;kemimarket;stoffident;norman","LRXXRIXDSAEIOR-UHFFFAOYSA-N","InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3","CC(Cc1ccccc1)NCc1ccccc1Cl","LRXXRIXDSAEIOR-UHFFFAOYSA-N","InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3","CC(Cc1ccccc1)NCc1ccccc1Cl","C16H18Cl1N1",0,"259.112777296","260.120053748","282.101998376","277.146602854","258.105500844",318.126630212,4.484,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; dea_abuse_concern = 5; drug_ACToRUseDB = 1","ACToR Assays and Lists = 6; ACToR UseDB = 1"]
["81153",{"$error":"#N/A"},"Propyl isovalerate","propyl isovalerate","557-00-6",{"$error":"#N/A"},"CCCOC(=O)CC(C)C",false,"kemimarket;reach_annex_iii;cp_cat","LSJMDWFAADPNAX-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3","CCCOC(=O)CC(C)C","LSJMDWFAADPNAX-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3","CCCOC(=O)CC(C)C","C8H16O2",0,"144.115029752","145.122306204","167.104250832","162.14885531","143.1077533",203.128882668,2.352,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 12","flavorant = 6; fragrance = 6","food_additive = 4; food_contact = 4; consumer_use = 2; flavor = 2; food_additive_ACToRUseDB = 2; fragrance = 2","ACToR Assays and Lists = 10; ACToR UseDB = 2"]
["5689",{"$error":"#N/A"},"3,6,9-trioxaundecamethylene dimethacrylate","Tetraethyleneglycol dimethacrylate","109-17-1",{"$error":"#N/A"},"CC(=C)C(=O)OCCOCCOCCOCCOC(=O)C(C)=C",false,"kemimarket;reach_annex_iii;cp_cat","LTHJXDSHSVNJKG-UHFFFAOYSA-N","InChI=1S/C16H26O7/c1-13(2)15(17)22-11-9-20-7-5-19-6-8-21-10-12-23-16(18)14(3)4/h1,3,5-12H2,2,4H3","O=C(C(=C)C)OCCOCCOCCOCCOC(=O)C(=C)C","LTHJXDSHSVNJKG-UHFFFAOYSA-N","InChI=1S/C16H26O7/c1-13(2)15(17)22-11-9-20-7-5-19-6-8-21-10-12-23-16(18)14(3)4/h1,3,5-12H2,2,4H3","O=C(C(=C)C)OCCOCCOCCOCCOC(=O)C(=C)C","C16H26O7",0,"330.167853172","331.175129624","353.157074252","348.20167873","329.16057672",389.181706088,0.648,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"crosslinker = 4","crosslinking = 1; curing = 1; monomer = 1; vulcanizing = 1","manufacturing = 11; adhesive = 7; machines = 5; metals = 4; building_material = 3; filler = 3; consumer_use = 2; paint = 2; automotive = 1; casting_agent = 1; colorant = 1; cosmetics = 1; detected = 1; electronics = 1; industrial_manufacturing_ACToRUseDB = 1; insulation = 1; medical = 1; nails = 1; personal_care = 1; personal_care_ACToRUseDB = 1; photographic = 1","SPIN detpcat = 10; SPIN NACE = 6; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 4; SPIN Industrial sector = 4; SPIN UC62 = 3; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 2; ACToR Assays and Lists = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["116237","116239","6,10,14-Trimethylpentadeca-5,9,13-trien-2-one","6,10,14-trimethylpentadeca-5,9,13-trien-2-one;TRIMETHYLPENTADECATRIEN-2-ONE;5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-","762-29-8",{"$error":"#N/A"},"CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C;CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=O",false,"efsa;kemimarket","LTUMRKDLVGQMJU-UHFFFAOYSA-N","InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3","CC(=CCCC(=CCCC(=O)C)C)CCC=C(C)C","LTUMRKDLVGQMJU-UHFFFAOYSA-N","InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3","CC(=CCCC(=CCCC(=O)C)C)CCC=C(C)C","C18H30O1",0,"262.22966558","263.236942032","285.21888666","280.263491138","261.222389128",321.243518496,5.44,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","flavorant = 1; perfuming = 1","food_additive = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["57115",{"$error":"#N/A"},"HYDROLYZED STARCH","O-a-D-glucopyranosyl-(1?4)-O-a-D-glucopyranosyl-(1?4)-O-a-D-glucopyranosyl-(1?4)-D-glucose;Maltotetraose","34612-38-9",{"$error":"#N/A"},"OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O",false,"cosing;reach_annex_iii;cp_cat","LUEWUZLMQUOBSB-UHFFFAOYSA-N","InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2","OCC1OC(OC2C(CO)OC(C(C2O)O)O)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)O)O","LUEWUZLMQUOBSB-UHFFFAOYSA-N","InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2","OCC1OC(OC2C(CO)OC(C(C2O)O)O)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)O)O","C24H42O21",0,"666.221858364","667.229134816","689.211079444","684.255683922","665.214581912",725.23571128,-7.595,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74748","74749","Bronopol","bronopol;2-BROMO-2-NITRO-1,3-PROPANEDIOL;2-BROMO-2-NITROPROPANE-1,3-DIOL","52-51-7",{"$error":"#N/A"},"OCC(Br)(CO)[N+]([O-])=O",false,"dntscreen;eucosmetics;frenchlist;kemimarket;nioshicsc;normanpri;stoffident;tox21sl;toxcast;norman;cosing;cp_cat;tedx2;t3db","LVDKZNITIUWNER-UHFFFAOYSA-N","InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2","OCC([N+](=O)[O-])(CO)Br","LVDKZNITIUWNER-UHFFFAOYSA-N","InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2","OCC([N+](=O)[O-])(CO)Br","C3H6Br1N1O4",0,"198.948020582","199.955297034","221.937241662","216.98184614","197.94074413",257.961873498,-0.701,"FALSE","simple cleansing facial wipes = 1; simple exfoliating facial wipes = 1; simple eye make up remover pads daily radiance = 1; simple facial cream purifying cleansing lotion = 1; simple facial cream regenerating age resisting day cream = 1; simple facial cream regenerating age resisting night cream = 1; simple facial cream repair antiwrinkle night cream = 1; simple facial cream repair day cream = 1; simple facial wipes clear skin oil balancing = 1; simple facial wipes regenerating age resisiting = 1; simple facial wipes spotless skin quick fix = 1; simple hydrating light moisture = 1; simple kind to eyes eye make up remover pads = 1; simple radiance brightening cleansing facial wipes = 1; simple shower moisturising cream = 1; simple soothing facial toner = 1; simple spotless skin deep clean cleansing pads = 1; simple vital vitamin foaming cleanser = 1; simple vital vitamin night cream = 1","ingredient list = 19","personal care: face cream/moisturizer; NOC = 5; personal care: face wash; NOC = 3; personal care: hand/body lotion; NOC = 3","textile wipes or pads treated with cleansing solution = 6; moisturizers, lotions, and creams for primarily treating the face (excluding eye-specific products) = 5; facial cleansing products (excluding scrubs and products for acne) = 3; lotions and creams primarily for hands and body = 3; products for removing face make-ups = 2","ubiquitous = 954","antimicrobial = 475; colorant = 475; preservative = 20; anitmicrobial agent = 1; biocide = 1; fungicide = 1","manufacturing = 192; pesticide = 102; cleaning_washing = 80; personal_care = 76; paint = 64; cosmetics = 56; building_material = 54; adhesive = 42; preservatives = 34; automotive_care = 26; detergent = 26; fragrance = 26; industrial = 26; surface_treatment = 24; wood = 24; metals = 22; textile = 22; furniture = 20; paper = 20; polish = 20; building_construction = 18; colorant = 18; fluid_property_modulator = 18; impregnation = 18; printing = 18; soap = 18; chemical = 16; flooring = 16; machines = 16; water_based = 16; agricultural = 14; construction = 14; drug = 14; active_ingredient = 12; binding = 12; consumer_use = 12; detected = 12; facility = 12; inert_ingredient = 12; animal = 10; automotive = 10; beverage = 10; food = 10; antimicrobial = 8; disinfectant = 8; filler = 8; glass = 8; hair = 8; industrial_fluid = 8; leather = 8; photographic = 8; plastics = 8; water_treatment = 8; window = 8; apparel_care = 6; biocide = 6; crop = 6; food_contact = 6; fuel = 6; hunting = 6; lotion = 6; paving = 6; perfume = 6; rubber = 6; solvent = 6; walls = 6; apparel = 4; bactericide = 4; brick = 4; buffer = 4; cream = 4; dishwashing = 4; dustbinding = 4; flame_retardant = 4; food_additive = 4; food_service = 4; fungicide = 4; gas = 4; hand = 4; ink = 4; lawn_garden = 4; lubricant = 4; minerals = 4; raw_material = 4; resource_extraction = 4; roofing = 4; shower = 4; veterinary = 4; viscous_liquid = 4; volatile_organic = 4; wash = 4; air_fresheners = 2; antiadhesive = 2; antifouling = 2; antimicrobial_ACToRUseDB = 2; antisetoff = 2; antistatic = 2; automotive_component = 2; baby_use = 2; biocidal = 2; bleaching = 2; body = 2; chairs = 2; child_use = 2; cigarettes = 2; clothing = 2; colorant_ACToRUseDB = 2; computer = 2; conductive = 2; consumer_use_ACToRUseDB = 2; diaper = 2; drug_ACToRUseDB = 2; electrical = 2; electronics = 2; exfoliator = 2; export = 2; feed = 2; feminine_care = 2; flavor = 2; food_production = 2; footwear = 2; gel = 2; hair_dye = 2; hair_removal = 2; handheld = 2; human = 2; hygiene = 2; industrial_manufacturing_ACToRUseDB = 2; inert_ACToRUseDB = 2; kitchen = 2; laboratory = 2; laundry = 2; moisture_preservating = 2; non_agricultural = 2; personal_care_ACToRUseDB = 2; pesticide_ACToRUseDB = 2; pet = 2; process_regulator = 2; seal_material = 2; sewage_treatment = 2; shampoo = 2; slimicide = 2; softener = 2; sports_equipment = 2; stabilizer = 2; surfactant = 2; toilets = 2","SPIN detpcat = 348; SPIN Industrial sector = 250; ACToR Assays and Lists = 132; SPIN NACE = 92; SPIN UC62 = 78; Retail Product Categories/Walmart = 32; ACToR UseDB = 16; Dow Chemical Company = 2"]
["17656","71492;79705","L-2-hydroxy-4-methylvaleric acid","2-hydroxy-4-methylvaleric acid;2-Hydroxy-4-methylvaleric acid;Pentanoic acid, 2-hydroxy-4-methyl-;Sodium (S)-2-hydroxy-4-methylvalerate","13748-90-8","498-36-2;54641-21-3","CC(C)C[C@H](O)C(O)=O;[Na+].CC(C)C[C@H](O)C([O-])=O",false,"cp_cat;reach_annex_iii","LVRFTAZAXQPQHI-UHFFFAOYSA-N","InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)","OC(C(=O)O)CC(C)C","LVRFTAZAXQPQHI-YFKPBYRVSA-N","InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1","O[C@H](C(=O)O)CC(C)C","C6H12O3",0,"132.078644244","133.085920696","155.067865324","150.112469802","131.071367792",191.09249716,0.844,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["21515",{"$error":"#N/A"},"1-Propene, 3-propoxy-","Allyl Propyl Ether","1471-03-0",{"$error":"#N/A"},"CCCOCC=C",false,"kemimarket;reach_annex_iii;cp_cat","LWJHSQQHGRQCKO-UHFFFAOYSA-N","InChI=1S/C6H12O/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3","CCCOCC=C","LWJHSQQHGRQCKO-UHFFFAOYSA-N","InChI=1S/C6H12O/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3","CCCOCC=C","C6H12O1",0,"100.088815004","101.096091456","123.078036084","118.122640562","99.081538552",159.10266792,1.416,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"consumer_use_ACToRUseDB = 1","ACToR UseDB = 1"]
["89852","89853","2,4-Dimethoxybenzaldehyde","2,4-dimethoxybenzaldehyde","613-45-6",{"$error":"#N/A"},"COC1=CC(OC)=C(C=O)C=C1;COc1ccc(C=O)c(OC)c1",false,"kemimarket;reach_annex_iii","LWRSYTXEQUUTKW-UHFFFAOYSA-N","InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3","COc1cc(OC)ccc1C=O","LWRSYTXEQUUTKW-UHFFFAOYSA-N","InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3","COc1cc(OC)ccc1C=O","C9H10O3",0,"166.06299418","167.070270632","189.05221526","184.096819738","165.055717728",225.076847096,1.548,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137330",{"$error":"#N/A"},"Isopropyl 1-cyclohexene-1-acetate",{"$error":"#N/A"},"93952-58-0",{"$error":"#N/A"},"CC(C)OC(=O)CC1=CCCCC1",false,"reach_annex_iii","LXDRIYLDFQGETL-UHFFFAOYSA-N","InChI=1S/C11H18O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3","CC(OC(=O)CC1=CCCCC1)C","LXDRIYLDFQGETL-UHFFFAOYSA-N","InChI=1S/C11H18O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3","CC(OC(=O)CC1=CCCCC1)C","C11H18O2",0,"182.130679816","183.137956268","205.119900896","200.164505374","181.123403364",241.144532732,2.943,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106967",{"$error":"#N/A"},"Sodium 2-[[[2,5-dichloro-4-[[4-(diethylamino)-2-methylphenyl]azo]phenyl]sulphonyl]amino]ethanesulphonate",{"$error":"#N/A"},"68959-16-0",{"$error":"#N/A"},"[Na+].CCN(CC)c1ccc(N=Nc2cc(Cl)c(cc2Cl)[S](=O)(=O)NCC[S]([O-])(=O)=O)c(C)c1",false,"reach_annex_iii","LYGYPMRVIXEMCK-UHFFFAOYSA-N","InChI=1S/C19H24Cl2N4O5S2/c1-4-25(5-2)14-6-7-17(13(3)10-14)23-24-18-11-16(21)19(12-15(18)20)32(29,30)22-8-9-31(26,27)28/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,26,27,28)","CCN(c1ccc(c(c1)C)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)NCCS(=O)(=O)O)CC","LYGYPMRVIXEMCK-UHFFFAOYSA-N","InChI=1S/C19H24Cl2N4O5S2/c1-4-25(5-2)14-6-7-17(13(3)10-14)23-24-18-11-16(21)19(12-15(18)20)32(29,30)22-8-9-31(26,27)28/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,26,27,28)","CCN(c1ccc(c(c1)C)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)NCCS(=O)(=O)O)CC","C19H24Cl2N4O5S2",0,"522.056516788","523.06379324","545.045737868","540.090342346","521.049240336",581.070369704,4.402,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81815",{"$error":"#N/A"},"(E)-3-isobutylidenephthalide",{"$error":"#N/A"},"56014-69-8",{"$error":"#N/A"},"CC(C)/C=C/1OC(=O)c2ccccc12",false,"reach_annex_iii","LYSNVWBBICAAMS-UHFFFAOYSA-N","InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3","CC(C=C1OC(=O)c2c1cccc2)C","LYSNVWBBICAAMS-XFFZJAGNSA-N","InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7-","CC(/C=C/1\\OC(=O)c2c1cccc2)C","C12H12O2",0,"188.083729624","189.091006076","211.072950704","206.117555182","187.076453172",247.09758254,3.623,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15957","15958","3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride","Peonidin","134-01-0",{"$error":"#N/A"},"[Cl-].COc1cc(ccc1O)c2[o+]c3cc(O)cc(O)c3cc2O;COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O.[Cl-]",false,"reach_annex_iii;cp_cat;efsa","LZHDAULYTVEXBO-UHFFFAOYSA-N","InChI=1S/C16H13O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7,17-20H,1H3/q+1","COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O)O","LZHDAULYTVEXBO-UHFFFAOYSA-N","InChI=1S/C16H13O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7,17-20H,1H3/q+1","COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O)O","C16H13O6",1,"301.071213136","302.078489588","324.060434216","319.105038694","300.063936684",360.085066052,3.349,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59979","59980","4,4-Diphenylbutylamine","4,4-diphenylbutylamine","36765-74-9",{"$error":"#N/A"},"NCCCC(C1=CC=CC=C1)C1=CC=CC=C1;NCCCC(c1ccccc1)c2ccccc2",false,"kemimarket;reach_annex_iii","MAAQGZFMFXQVOG-UHFFFAOYSA-N","InChI=1S/C16H19N/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,17H2","NCCCC(c1ccccc1)c1ccccc1","MAAQGZFMFXQVOG-UHFFFAOYSA-N","InChI=1S/C16H19N/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,17H2","NCCCC(c1ccccc1)c1ccccc1","C16H19N1",0,"225.151749618","226.15902607","248.140970698","243.185575176","224.144473166",284.165602534,3.719,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87781",{"$error":"#N/A"},"Veratramine",{"$error":"#N/A"},"60-70-8",{"$error":"#N/A"},"[H][C@](C)(C1=C(C)C2=C(C=C1)[C@]1([H])CC=C3C[C@@]([H])(O)CC[C@]3(C)[C@@]1([H])C2)[C@]1([H])NC[C@@]([H])(C)C[C@@]1([H])O",false,"t3db","MALFODICFSIXPO-UHFFFAOYSA-N","InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3","CC1CNC(C(C1)O)C(c1ccc2c(c1C)CC1C2CC=C2C1(C)CCC(C2)O)C","MALFODICFSIXPO-KFKQDBFTSA-N","InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1","C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C","C27H39N1O2",0,"409.298079498","410.30535595","432.287300578","427.331905056","408.290803046",468.311932414,4.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129386",{"$error":"#N/A"},"Hexacosyloxirane",{"$error":"#N/A"},"86370-24-3",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCCCCCCCCCC1CO1",false,"reach_annex_iii","MBJVZMPEPVSKAS-UHFFFAOYSA-N","InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-29-28/h28H,2-27H2,1H3","CCCCCCCCCCCCCCCCCCCCCCCCCCC1OC1","MBJVZMPEPVSKAS-UHFFFAOYSA-N","InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-29-28/h28H,2-27H2,1H3","CCCCCCCCCCCCCCCCCCCCCCCCCCC1OC1","C28H56O1",0,"408.433116412","409.440392864","431.422337492","426.46694197","407.42583996",467.446969328,14.284,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61831",{"$error":"#N/A"},"Methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-butyrate",{"$error":"#N/A"},"38049-29-5",{"$error":"#N/A"},"COC(=O)CCCC1=CCC2CC1C2(C)C",false,"reach_annex_iii","MBUKQPVDYQVJCI-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-14(2)11-8-7-10(12(14)9-11)5-4-6-13(15)16-3/h7,11-12H,4-6,8-9H2,1-3H3","COC(=O)CCCC1=CCC2CC1C2(C)C","MBUKQPVDYQVJCI-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-14(2)11-8-7-10(12(14)9-11)5-4-6-13(15)16-3/h7,11-12H,4-6,8-9H2,1-3H3","COC(=O)CCCC1=CCC2CC1C2(C)C","C14H22O2",0,"222.161979944","223.169256396","245.151201024","240.195805502","221.154703492",281.17583286,4.226,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122836","122837","4-p-Toluoylbutyric acid","4-p-toluoylbutyric acid","833-85-2",{"$error":"#N/A"},"CC1=CC=C(C=C1)C(=O)CCCC(O)=O;Cc1ccc(cc1)C(=O)CCCC(O)=O",false,"kemimarket;reach_annex_iii","MCWLCBLXRSXGTF-UHFFFAOYSA-N","InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)","O=C(c1ccc(cc1)C)CCCC(=O)O","MCWLCBLXRSXGTF-UHFFFAOYSA-N","InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)","O=C(c1ccc(cc1)C)CCCC(=O)O","C12H14O3",0,"206.094294308","207.10157076","229.083515388","224.128119866","205.087017856",265.108147224,2.064,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69635",{"$error":"#N/A"},"Thuj-4(10)-en-3-ol",{"$error":"#N/A"},"471-16-9",{"$error":"#N/A"},"CC(C)[C@]12C[C@@H](O)C(=C)[C@H]1C2",false,"reach_annex_iii","MDFQXBNVOAKNAY-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3","CC(C12CC2C(=C)C(C1)O)C","MDFQXBNVOAKNAY-BBBLOLIVSA-N","InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1","CC([C@]12C[C@@H]2C(=C)[C@@H](C1)O)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.192,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5830","5831","2-Bromo-3,7,8-trichlorodibenzo-p-dioxin","2-Bromo-3,7,8-trichlorodibenzodioxin;2-bromo-3 , 7 , 8-trichlorodibenzo-p-dioxin","109333-33-7",{"$error":"#N/A"},"ClC1=CC2=C(OC3=C(O2)C=C(Cl)C(Br)=C3)C=C1Cl;Clc1cc2Oc3cc(Cl)c(Br)cc3Oc2cc1Cl",false,"stoffident;norman;ec_eds;tedx2","MEDUBLZGNFZMKG-UHFFFAOYSA-N","InChI=1S/C12H4BrCl3O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H","Clc1cc2Oc3cc(Br)c(cc3Oc2cc1Cl)Cl","MEDUBLZGNFZMKG-UHFFFAOYSA-N","InChI=1S/C12H4BrCl3O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H","Clc1cc2Oc3cc(Br)c(cc3Oc2cc1Cl)Cl","C12H4Br1Cl3O2",0,"363.846025398","364.85330185","386.835246478","381.879850956","362.838748946",422.859878314,5.358,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51426",{"$error":"#N/A"},"6-thioinosine 2',3',5'-triacetate",{"$error":"#N/A"},"3021-21-4",{"$error":"#N/A"},"CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)n2cnc3C(=S)N=CNc23",false,"reach_annex_iii","MENHRYRSGYYUJA-UHFFFAOYSA-N","InChI=1S/C16H18N4O7S/c1-7(21)24-4-10-12(25-8(2)22)13(26-9(3)23)16(27-10)20-6-19-11-14(20)17-5-18-15(11)28/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,28)","CC(=O)OC1C(OC(=O)C)C(OC1n1cnc2c1[nH]cnc2=S)COC(=O)C","MENHRYRSGYYUJA-UHFFFAOYSA-N","InChI=1S/C16H18N4O7S/c1-7(21)24-4-10-12(25-8(2)22)13(26-9(3)23)16(27-10)20-6-19-11-14(20)17-5-18-15(11)28/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,28)","CC(=O)OC1C(OC(=O)C)C(OC1n1cnc2c1[nH]cnc2=S)COC(=O)C","C16H18N4O7S1",0,"410.089619686","411.096896138","433.078840766","428.123445244","409.082343234",469.103472602,0.972,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99017","99018","CHEMBL157327","2,3-Dihydro-2,6-dimethyl-1H-inden-1-one                         ","66309-83-9",{"$error":"#N/A"},"CC1CC2=C(C=C(C)C=C2)C1=O;CC1Cc2ccc(C)cc2C1=O",false,"kwrsjerps;stoffident;norman","MFCLOAFNUWAGGB-UHFFFAOYSA-N","InChI=1S/C11H12O/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8H,6H2,1-2H3","Cc1ccc2c(c1)C(=O)C(C2)C","MFCLOAFNUWAGGB-UHFFFAOYSA-N","InChI=1S/C11H12O/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8H,6H2,1-2H3","Cc1ccc2c(c1)C(=O)C(C2)C","C11H12O1",0,"160.088815004","161.096091456","183.078036084","178.122640562","159.081538552",219.10266792,2.305,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119422",{"$error":"#N/A"},"(1E)-4-(3,4-Dichlorophenyl)-N-methyl-3,4-dihydronaphthalen-1(2H)-imine--hydrogen chloride (1/1)","1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride (1:1), (1R,4S)-rel-","79617-99-5",{"$error":"#N/A"},"Cl.C\\N=C1/CCC(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12",false,"kemimarket","MGBVAZJASCWJGJ-UHFFFAOYSA-N","InChI=1S/C17H15Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3","CN=C1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl","MGBVAZJASCWJGJ-LVZFUZTISA-N","InChI=1S/C17H15Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3/b20-17+","C/N=C/1\\CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl","C17H15Cl2N1",0,"303.05815491","304.065431362","326.04737599","321.091980468","302.050878458",362.072007826,5.252,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22960",{"$error":"#N/A"},"TOBICILLIN",{"$error":"#N/A"},"151287-22-8",{"$error":"#N/A"},"CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1",false,"cp_cat","MGKUHWMKIYHWOJ-UHFFFAOYSA-N","InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)","O=C(NC1C(=O)N2C1SC(C2C(=O)Oc1cccc(c1)COC(=O)C(C)C)(C)C)Cc1ccccc1","MGKUHWMKIYHWOJ-AOHZBQACSA-N","InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1","O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)Oc1cccc(c1)COC(=O)C(C)C)(C)C)Cc1ccccc1","C27H30N2O6S1",0,"510.18245743","511.189733882","533.17167851","528.216282988","509.175180978",569.196310346,3.854,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["53627","53628","imolamine","Imolamine","318-23-0",{"$error":"#N/A"},"[Cl-].CC[NH+](CC)CCN1C(=N)ON=C1c2ccccc2;CCN(CC)CCn1c(noc1=N)-c1ccccc1",false,"cp_cat;norman","MGSPDRWOUCPKNZ-UHFFFAOYSA-N","InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3","CCN(CCn1c(=N)onc1c1ccccc1)CC","MGSPDRWOUCPKNZ-UHFFFAOYSA-N","InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3","CCN(CCn1c(=N)onc1c1ccccc1)CC","C14H20N4O1",0,"260.1637113","261.170987752","283.15293238","278.197536858","259.156434848",319.177564216,3.985,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63246","67074","N'-(4-chloro-2-cyanophenyl)-N,N-dimethylformamidine","N'-(4-chloro-2-cyanophenyl)-N,N-dimethylformamidine monohydrochloride","39263-33-7","42755-45-3","CN(C)C=Nc1ccc(Cl)cc1C#N;[H+].[Cl-].CN(C)C=Nc1ccc(Cl)cc1C#N",false,"reach_annex_iii","MHRWOIFPYHVBPV-UHFFFAOYSA-N","InChI=1S/C10H10ClN3/c1-14(2)7-13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,1-2H3","N#Cc1cc(Cl)ccc1N=CN(C)C","MHRWOIFPYHVBPV-UHFFFAOYSA-N","InChI=1S/C10H10ClN3/c1-14(2)7-13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,1-2H3","N#Cc1cc(Cl)ccc1N=CN(C)C","C10H10Cl1N3",0,"207.05632506","208.063601512","230.04554614","225.090150618","206.049048608",266.070177976,2.302,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["125340","125341","1-(2,4-dichlorophenyl)cyclopropanecarboxylic acid","1-(2,4-Dichlorophenyl)cyclopropanecarboxylic acid","84604-70-6",{"$error":"#N/A"},"[O-]C(=O)C1(CC1)c2ccc(Cl)cc2Cl;OC(=O)C1(CC1)C1=C(Cl)C=C(Cl)C=C1",false,"reach_annex_iii;kemimarket","MIBWNJWOBDYPRS-UHFFFAOYSA-N","InChI=1S/C10H8Cl2O2/c11-6-1-2-7(8(12)5-6)10(3-4-10)9(13)14/h1-2,5H,3-4H2,(H,13,14)","Clc1ccc(c(c1)Cl)C1(CC1)C(=O)O","MIBWNJWOBDYPRS-UHFFFAOYSA-N","InChI=1S/C10H8Cl2O2/c11-6-1-2-7(8(12)5-6)10(3-4-10)9(13)14/h1-2,5H,3-4H2,(H,13,14)","Clc1ccc(c(c1)Cl)C1(CC1)C(=O)O","C10H8Cl2O2",0,"229.990134916","230.997411368","252.979355996","248.023960474","228.982858464",289.003987832,3.277,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49934",{"$error":"#N/A"},"1-[(4-ethoxyphenyl)amino]-4-[(3,3,5-trimethylcyclohexyl)amino]anthraquinone",{"$error":"#N/A"},"29205-96-7",{"$error":"#N/A"},"CCOc1ccc(Nc2ccc(NC3CC(C)CC(C)(C)C3)c4C(=O)c5ccccc5C(=O)c24)cc1",false,"reach_annex_iii","MJBSYEWZIOCLRR-UHFFFAOYSA-N","InChI=1S/C31H34N2O3/c1-5-36-22-12-10-20(11-13-22)32-25-14-15-26(33-21-16-19(2)17-31(3,4)18-21)28-27(25)29(34)23-8-6-7-9-24(23)30(28)35/h6-15,19,21,32-33H,5,16-18H2,1-4H3","CCOc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1CC(C)CC(C1)(C)C","MJBSYEWZIOCLRR-UHFFFAOYSA-N","InChI=1S/C31H34N2O3/c1-5-36-22-12-10-20(11-13-22)32-25-14-15-26(33-21-16-19(2)17-31(3,4)18-21)28-27(25)29(34)23-8-6-7-9-24(23)30(28)35/h6-15,19,21,32-33H,5,16-18H2,1-4H3","CCOc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1CC(C)CC(C1)(C)C","C31H34N2O3",0,"482.256942968","483.26421942","505.246164048","500.290768526","481.249666516",541.270795884,7.754,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101374",{"$error":"#N/A"},"Trisodium 5-[[4-[(4-acetamidophenyl)azo]-7-sulphonatonaphthyl]azo]-8-[(2-hydroxy-6-sulphonatonaphthyl)azo]naphthalene-2-sulphonate",{"$error":"#N/A"},"67906-45-0",{"$error":"#N/A"},"[Na+].[Na+].[Na+].NC(=O)Cc1ccc(cc1)N=Nc2ccc(N=Nc3ccc(N\\N=C4\\C(=O)C=Cc5cc(ccc45)[S]([O-])(=O)=O)c6cc(ccc36)[S]([O-])(=O)=O)c7cc(ccc27)[S]([O-])(=O)=O",false,"reach_annex_iii","MJIHZMZDDCIGJB-UHFFFAOYSA-N","InChI=1S/C38H27N7O11S3/c39-37(47)17-21-1-4-23(5-2-21)40-41-32-12-14-34(30-19-25(58(51,52)53)7-10-28(30)32)43-42-33-13-15-35(31-20-26(59(54,55)56)8-11-29(31)33)44-45-38-27-9-6-24(57(48,49)50)18-22(27)3-16-36(38)46/h1-16,18-20,38H,17H2,(H2,39,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)","NC(=O)Cc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N=NC1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)O","MJIHZMZDDCIGJB-CTOONTIBSA-N","InChI=1S/C38H27N7O11S3/c39-37(47)17-21-1-4-23(5-2-21)40-41-32-12-14-34(30-19-25(58(51,52)53)7-10-28(30)32)43-42-33-13-15-35(31-20-26(59(54,55)56)8-11-29(31)33)44-45-38-27-9-6-24(57(48,49)50)18-22(27)3-16-36(38)46/h1-16,18-20,38H,17H2,(H2,39,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b41-40?,43-42?,45-44+","NC(=O)Cc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)/N=N/C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)O","C38H27N7O11S3",0,"853.093066944","854.100343396","876.082288024","871.126892502","852.085790492",912.10691986,5.009,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33540","142797","Disodium 4,5-dihydroxy-3,6-bis(4-nitrophenylazo)naphthalene-2,2',2',7-tetrasulphonate","Tetrasodium 4,5-dihydroxy-3,6-bis[(4-nitro-2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate","1964-89-2","97889-99-1","O[S](=O)(=O)c1cc(ccc1N\\N=C\\2C(=O)C3=C(C=C2[S](O)(=O)=O)C=C(\\C(=N/Nc4ccc(cc4[S](O)(=O)=O)[N+]([O-])=O)C3=O)[S](O)(=O)=O)[N+]([O-])=O;[Na+].[Na+].[Na+].[Na+].[O-][N+](=O)c1ccc(N\\N=C\\2C(=O)C3=C(C=C2[S]([O-])(=O)=O)C=C(/C(=N/Nc4ccc(cc4[S]([O-])(=O)=O)[N+]([O-])=O)C3=O)[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O",false,"reach_annex_iii","MJRUTPGDKTVYSW-UHFFFAOYSA-N","InChI=1S/C22H14N6O18S4/c29-21-18-9(5-16(49(41,42)43)19(21)25-23-12-3-1-10(27(31)32)7-14(12)47(35,36)37)6-17(50(44,45)46)20(22(18)30)26-24-13-4-2-11(28(33)34)8-15(13)48(38,39)40/h1-8,19-20H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)","O=C1C2=C(C=C(C1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O)C=C(C(C2=O)N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O","MJRUTPGDKTVYSW-OGGGYYITSA-N","InChI=1S/C22H14N6O18S4/c29-21-18-9(5-16(49(41,42)43)19(21)25-23-12-3-1-10(27(31)32)7-14(12)47(35,36)37)6-17(50(44,45)46)20(22(18)30)26-24-13-4-2-11(28(33)34)8-15(13)48(38,39)40/h1-8,19-20H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b25-23+,26-24+","O=C1C2=C(C=C(C1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O)C=C(C(C2=O)/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O","C22H14N6O18S4",0,"777.924740588","778.93201704","800.913961668","795.958566146","776.917464136",836.938593504,-2.264,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["12214","12215;12216","Levomethorphan","levomethorphan;Dextromethorphan;dextromethorphan","125-70-2","125-71-3","COC1=CC=C2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3C)C2=C1;COc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3C)c2c1;[H][C@@]12CC3=C(C=C(OC)C=C3)[C@]3(CCCC[C@@]13[H])CCN2C",false,"swisspharma;reach_annex_iii;cp_cat;t3db","MKXZASYAUGDDCJ-UHFFFAOYSA-N","InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3","COc1ccc2c(c1)C13CCCCC3C(C2)N(CC1)C","MKXZASYAUGDDCJ-CGTJXYLNSA-N","InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1","COc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)C","C18H25N1O1",0,"271.19361443","272.200890882","294.18283551","289.227439988","270.186337978",330.207467346,3.612,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 2","ACToR Assays and Lists = 2; ACToR UseDB = 2"]
["75160","75161","Pyrimitate","pyrimitate","5221-49-8",{"$error":"#N/A"},"CCO[P](=S)(OCC)Oc1cc(C)nc(n1)N(C)C;CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)N(C)C",false,"reach_annex_iii;cp_cat;kemimarket","MLDVVJZNWASRQL-UHFFFAOYSA-N","InChI=1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3","CCOP(=S)(Oc1cc(C)nc(n1)N(C)C)OCC","MLDVVJZNWASRQL-UHFFFAOYSA-N","InChI=1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3","CCOP(=S)(Oc1cc(C)nc(n1)N(C)C)OCC","C11H20N3O3P1S1",0,"305.09629875","306.103575202","328.08551983","323.130124308","304.089022298",364.110151666,3.711,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["39749","39750","9,10-Anthracenedione, 1-amino-4-[(4-methoxyphenyl)amino]-","1-amino-4-[(4-methoxyphenyl)amino]anthraquinone","23060-42-6",{"$error":"#N/A"},"COC1=CC=C(NC2=C3C(=O)C4=C(C=CC=C4)C(=O)C3=C(N)C=C2)C=C1;COc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)cc1",false,"kemimarket;reach_annex_iii","MMFCPKYGMSQKCQ-UHFFFAOYSA-N","InChI=1S/C21H16N2O3/c1-26-13-8-6-12(7-9-13)23-17-11-10-16(22)18-19(17)21(25)15-5-3-2-4-14(15)20(18)24/h2-11,23H,22H2,1H3","COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N","MMFCPKYGMSQKCQ-UHFFFAOYSA-N","InChI=1S/C21H16N2O3/c1-26-13-8-6-12(7-9-13)23-17-11-10-16(22)18-19(17)21(25)15-5-3-2-4-14(15)20(18)24/h2-11,23H,22H2,1H3","COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N","C21H16N2O3",0,"344.116092392","345.123368844","367.105313472","362.14991795","343.10881594",403.129945308,3.418,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["143626",{"$error":"#N/A"},"1,3-Cyclohexanedione, 5-[2-(ethylthio)propyl]-2-(1-oxopropyl)-","1,3-Cyclohexanedione, 5-[2-(ethylthio)propyl]-2-(1","99422-01-2",{"$error":"#N/A"},"CCSC(C)CC1CC(=O)C(C(=O)CC)C(=O)C1",false,"cp_cat;oecd_hpv","MMMFVTMCUXGRHD-UHFFFAOYSA-N","InChI=1S/C14H22O3S/c1-4-11(15)14-12(16)7-10(8-13(14)17)6-9(3)18-5-2/h9-10,14H,4-8H2,1-3H3","CCSC(CC1CC(=O)C(C(=O)C1)C(=O)CC)C","MMMFVTMCUXGRHD-UHFFFAOYSA-N","InChI=1S/C14H22O3S/c1-4-11(15)14-12(16)7-10(8-13(14)17)6-9(3)18-5-2/h9-10,14H,4-8H2,1-3H3","CCSC(CC1CC(=O)C(C(=O)C1)C(=O)CC)C","C14H22O3S1",0,"270.128965294","271.136241746","293.118186374","288.162790852","269.121688842",329.14281821,1.239,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 4; agrochemical = 1; fertilizer = 1; pesticide = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["47996",{"$error":"#N/A"},"1,1,3,3-Tetramethyl-2-thiourea","Tetramethyl-2-thiourea","2782-91-4",{"$error":"#N/A"},"CN(C)C(=S)N(C)C",false,"kemimarket;toxcast;reach_annex_iii","MNOILHPDHOHILI-UHFFFAOYSA-N","InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3","CN(C(=S)N(C)C)C","MNOILHPDHOHILI-UHFFFAOYSA-N","InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3","CN(C(=S)N(C)C)C","C5H12N2S1",0,"132.072119134","133.079395586","155.061340214","150.105944692","131.064842682",191.08597205,1.251,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76560","76584","(2Z,4E)-(±)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid","Ammonium (2Z,4E)-(±)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate","53023-65-7","53042-19-6","COC(C)(C)CCCC(C)C/C=C\\C(C)=C/C(O)=O;N.COC(C)(C)CCCC(C)C\\C=C/C(C)=C\\C(O)=O",false,"reach_annex_iii","MNYBEULOKRVZKY-UHFFFAOYSA-N","InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)","COC(CCCC(CC=CC(=CC(=O)O)C)C)(C)C","MNYBEULOKRVZKY-FCMAKEQWSA-N","InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6-,14-12-","COC(CCCC(C/C=C\\C(=C/C(=O)O)\\C)C)(C)C","C16H28O3",0,"268.203844756","269.211121208","291.193065836","286.237670314","267.196568304",327.217697672,4.701,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77282",{"$error":"#N/A"},"Ethylene glycol ether of pinene",{"$error":"#N/A"},"53404-49-2",{"$error":"#N/A"},"CC1(C)C2CC(O)C(C)(O)C1C2",false,"cp_cat","MOILFCKRQFQVFS-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3","OC1CC2CC(C1(C)O)C2(C)C","MOILFCKRQFQVFS-UHFFFAOYSA-N","InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3","OC1CC2CC(C1(C)O)C2(C)C","C10H18O2",0,"170.130679816","171.137956268","193.119900896","188.164505374","169.123403364",229.144532732,1.944,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 3; inert_ingredient = 2; inert_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["23934","63900;63901","2,5-dichlorobenzenediazonium","2,5-dichlorobenzenediazonium tetrafluoroborate;2,5-Dichlorobenzenediazonium tetrafluoroborate","15470-55-0","398-69-6","[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].Clc1ccc(Cl)c(c1)[N+]#N.Clc2ccc(Cl)c(c2)[N+]#N;[B+3].[F-].[F-].[F-].[F-].Clc1ccc(Cl)c(c1)[N+]#N;F[B-](F)(F)F.ClC1=CC([N+]#N)=C(Cl)C=C1",true,"reach_annex_iii;kemimarket","MPHSORCNUGSJAA-UHFFFAOYSA-N","InChI=1S/C6H3Cl2N2/c7-4-1-2-5(8)6(3-4)10-9/h1-3H/q+1","N#[N+]c1cc(Cl)ccc1Cl","MPHSORCNUGSJAA-UHFFFAOYSA-N","InChI=1S/C6H3Cl2N2/c7-4-1-2-5(8)6(3-4)10-9/h1-3H/q+1","N#[N+]c1cc(Cl)ccc1Cl","C6H3Cl2N2",1,"172.967328536","173.974604988","195.956549616","191.001154094","171.960052084",231.981181452,2.778,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122297",{"$error":"#N/A"},"2,2',3,3',4,5'-Hexabromobiphenyl",{"$error":"#N/A"},"82865-90-5",{"$error":"#N/A"},"BrC1=CC(Br)=C(Br)C(=C1)C1=CC=C(Br)C(Br)=C1Br",false,"t3db","MPQLWJSUSGZNMF-UHFFFAOYSA-N","InChI=1S/C12H4Br6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H","Brc1cc(Br)c(c(c1)c1ccc(c(c1Br)Br)Br)Br","MPQLWJSUSGZNMF-UHFFFAOYSA-N","InChI=1S/C12H4Br6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H","Brc1cc(Br)c(c(c1)c1ccc(c(c1Br)Br)Br)Br","C12H4Br6",0,"621.541327528","622.54860398","644.530548608","639.575153086","620.534051076",680.555180444,8.75,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119688","119689;119690","Dapsone","4,4'-Diaminodiphenyl sulphone","80-08-0",{"$error":"#N/A"},"C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N;NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1;Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2",false,"efsa;norman;dntscreen;frenchlist;kemimarket;massbankref;mzclouddb;normanpri;stoffident;swisspharma;tox21sl;toxcast;ujibade;t3db;cp_cat","MQJKPEGWNLWLTK-UHFFFAOYSA-N","InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2","Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N","MQJKPEGWNLWLTK-UHFFFAOYSA-N","InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2","Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N","C12H12N2O2S1",0,"248.061948374","249.069224826","271.051169454","266.095773932","247.054671922",307.07580129,0.861,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"crosslinker = 7","crosslinking = 1; curing = 1; curing agent = 1; diamine = 1; hardener = 1; sulfurebased monomer = 1; vulcanizing = 1","drug = 19; manufacturing = 6; building_material = 3; consumer_use = 3; machines = 3; resource_extraction = 3; gas = 2; plastics = 2; adhesive = 1; antibiotic = 1; antiinfective = 1; antiinflammatory = 1; antimalarial = 1; antimycobacterial = 1; automotive = 1; biomarker = 1; discontinued = 1; drug_ACToRUseDB = 1; folic_acid_antagonist = 1; food_contact = 1; industrial_manufacturing_ACToRUseDB = 1; leather = 1; leprostatic = 1; oil = 1; orphan = 1; raw_material = 1; textile = 1","ACToR Assays and Lists = 14; Drugbank = 7; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 4; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 3; SPIN NACE = 3; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 2; SPIN detpcat = 2; SPIN UC62 = 1"]
["84051",{"$error":"#N/A"},"Mannomustine","mannomustine","576-68-1",{"$error":"#N/A"},"O[C@H](CNCCCl)[C@@H](O)[C@H](O)[C@H](O)CNCCCl",false,"kemimarket;stoffident","MQXVYODZCMMZEM-UHFFFAOYSA-N","InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2","ClCCNCC(C(C(C(CNCCCl)O)O)O)O","MQXVYODZCMMZEM-ZYUZMQFOSA-N","InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8-,9-,10-/m1/s1","ClCCNC[C@H]([C@H]([C@@H]([C@@H](CNCCCl)O)O)O)O","C10H22Cl2N2O4",0,"304.095662624","305.102939076","327.084883704","322.129488182","303.088386172",363.10951554,-1.72,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 3; cosmetics = 2; personal_care = 2; prohibited_ASEAN = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 5; ACToR UseDB = 1"]
["38233",{"$error":"#N/A"},"a,3,3-trimethylbicyclo[2.2.1]heptane-2-butanol",{"$error":"#N/A"},"2226-14-4",{"$error":"#N/A"},"CC(O)CCCC1C2CCC(C2)C1(C)C",false,"reach_annex_iii","MRENMCYNWXGZMV-UHFFFAOYSA-N","InChI=1S/C14H26O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h10-13,15H,4-9H2,1-3H3","CC(CCCC1C2CCC(C1(C)C)C2)O","MRENMCYNWXGZMV-UHFFFAOYSA-N","InChI=1S/C14H26O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h10-13,15H,4-9H2,1-3H3","CC(CCCC1C2CCC(C1(C)C)C2)O","C14H26O1",0,"210.198365452","211.205641904","233.187586532","228.23219101","209.191089",269.212218368,5.545,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9649",{"$error":"#N/A"},"2-methylcinnamonitrile","2-Methylcinnamonitrile.;METHYLCINNAMONITRILE;2-Propenenitrile, 2-methyl-3-phenyl-","1197-33-7",{"$error":"#N/A"},"CC(=CC1=CC=CC=C1)C#N",false,"eucosmetics;kemimarket","MSOYJTDJKBEDPF-UHFFFAOYSA-N","InChI=1S/C10H9N/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7H,1H3","N#CC(=Cc1ccccc1)C","MSOYJTDJKBEDPF-UHFFFAOYSA-N","InChI=1S/C10H9N/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7H,1H3","N#CC(=Cc1ccccc1)C","C10H9N1",0,"143.073499298","144.08077575","166.062720378","161.107324856","142.066222846",202.087352214,2.198,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["78935","78936","Benzeneacetic acid, hexyl ester","Hexyl phenylacetate;hexyl phenylacetate","5421-17-0",{"$error":"#N/A"},"CCCCCCOC(=O)CC1=CC=CC=C1;CCCCCCOC(=O)Cc1ccccc1",false,"kemimarket;efsa;reach_annex_iii;cp_cat","MTAHGWGAEGVCLS-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3","CCCCCCOC(=O)Cc1ccccc1","MTAHGWGAEGVCLS-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3","CCCCCCOC(=O)Cc1ccccc1","C14H20O2",0,"220.14632988","221.153606332","243.13555096","238.180155438","219.139053428",279.160182796,4.258,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 8","flavorant = 8","cigarettes = 2; food_additive = 2; food_contact = 2; consumer_use_ACToRUseDB = 1; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 6; ACToR UseDB = 2"]
["80042","80043","Benzyl 2-phenylethyl ether","[(2-phenylethoxy)methyl]benzene","54894-37-0",{"$error":"#N/A"},"C(CC1=CC=CC=C1)OCC1=CC=CC=C1;C(Cc1ccccc1)OCc2ccccc2",false,"kemimarket;reach_annex_iii","MTWBNQBGOBEJKB-UHFFFAOYSA-N","InChI=1S/C15H16O/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10H,11-13H2","c1ccc(cc1)COCCc1ccccc1","MTWBNQBGOBEJKB-UHFFFAOYSA-N","InChI=1S/C15H16O/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10H,11-13H2","c1ccc(cc1)COCCc1ccccc1","C15H16O1",0,"212.120115132","213.127391584","235.109336212","230.15394069","211.11283868",271.133968048,3.598,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9017",{"$error":"#N/A"},"Clomocycline",{"$error":"#N/A"},"1181-54-0",{"$error":"#N/A"},"CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\\C(=C(/O)NCO)C1=O",false,"cp_cat","MUESVNGNTIDASG-UHFFFAOYSA-N","InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,12,14,16,27-28,34-35H,6-7H2,1-3H3,(H,25,33)","OCNC(=O)C1C(=O)C(N(C)C)C2C(C1=O)(O)C(=O)C1C(C2)C(C)(O)c2c(C1=O)c(O)ccc2Cl","MUESVNGNTIDASG-DOHCOTLASA-N","InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,12,14,16,27-28,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,12?,14?,16-,22-,23-/m0/s1","OCNC(=O)C1C(=O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=O)C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2Cl","C23H25Cl1N2O9",0,"508.12485811","509.132134562","531.11407919","526.158683668","507.117581658",567.138711026,-1.101,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74598",{"$error":"#N/A"},"4-(p-tolyl)butanol",{"$error":"#N/A"},"51918-83-3",{"$error":"#N/A"},"Cc1ccc(CCCCO)cc1",false,"reach_annex_iii","MUQMCEBEBSCGLB-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-8,12H,2-4,9H2,1H3","OCCCCc1ccc(cc1)C","MUQMCEBEBSCGLB-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-8,12H,2-4,9H2,1H3","OCCCCc1ccc(cc1)C","C11H16O1",0,"164.120115132","165.127391584","187.109336212","182.15394069","163.11283868",223.133968048,2.733,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59193","82276;82277;82278","Dimetindene hydrogen maleate","dimetindene hydrogen maleate;Dimethindene;dimethindene","3614-69-5","5636-83-9","CC(c1ccccn1)C2=C(CCN(C)C)Cc3ccccc23.OC(=O)\\C=C/C(O)=O;CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=NC=CC=C1;CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1;CC(c1ccccn1)C2=C(CCN(C)C)Cc3ccccc23",true,"reach_annex_iii;cp_cat;stoffident;swisspharma;norman","MVMQESMQSYOVGV-UHFFFAOYSA-N","InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3","CN(CCC1=C(C(c2ccccn2)C)c2c(C1)cccc2)C","MVMQESMQSYOVGV-UHFFFAOYSA-N","InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3","CN(CCC1=C(C(c2ccccn2)C)c2c(C1)cccc2)C","C20H24N2",0,"292.193948788","293.20122524","315.183169868","310.227774346","291.186672336",351.207801704,2.863,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 8; antiallergic = 1; anticholinergic = 1; antihistamine = 1; antipruritic = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 4; Drugbank = 4; ACToR UseDB = 1"]
["114871","114872","Acetic acid, chloro-, 2-phenylethyl ester","2-phenylethyl chloroacetate","7476-91-7",{"$error":"#N/A"},"ClCC(=O)OCCC1=CC=CC=C1;ClCC(=O)OCCc1ccccc1",false,"kemimarket;reach_annex_iii","MVUXHXZFGGRGNC-UHFFFAOYSA-N","InChI=1S/C10H11ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2","ClCC(=O)OCCc1ccccc1","MVUXHXZFGGRGNC-UHFFFAOYSA-N","InChI=1S/C10H11ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2","ClCC(=O)OCCc1ccccc1","C10H11Cl1O2",0,"198.044757302","199.052033754","221.033978382","216.07858286","197.03748085",257.058610218,2.346,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43649",{"$error":"#N/A"},"Tetradecylsuccinic acid",{"$error":"#N/A"},"2530-30-5",{"$error":"#N/A"},"CCCCCCCCCCCCCCC(CC(O)=O)C(O)=O",false,"reach_annex_iii","MWTDCUHMQIAYDT-UHFFFAOYSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h16H,2-15H2,1H3,(H,19,20)(H,21,22)","CCCCCCCCCCCCCCC(C(=O)O)CC(=O)O","MWTDCUHMQIAYDT-UHFFFAOYSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h16H,2-15H2,1H3,(H,19,20)(H,21,22)","CCCCCCCCCCCCCCC(C(=O)O)CC(=O)O","C18H34O4",0,"314.245709568","315.25298602","337.234930648","332.279535126","313.238433116",373.259562484,6.98,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54053","54054","1,4-Dichloro-5-nitroanthraquinone","1,4-dichloro-5-nitroanthraquinone","3223-90-3",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=CC2=C1C(=O)C1=C(Cl)C=CC(Cl)=C1C2=O;[O-][N+](=O)c1cccc2C(=O)c3c(Cl)ccc(Cl)c3C(=O)c12",false,"kemimarket;reach_annex_iii","MXBSQEXFJJQOCG-UHFFFAOYSA-N","InChI=1S/C14H5Cl2NO4/c15-7-4-5-8(16)12-11(7)13(18)6-2-1-3-9(17(20)21)10(6)14(12)19/h1-5H","Clc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])Cl","MXBSQEXFJJQOCG-UHFFFAOYSA-N","InChI=1S/C14H5Cl2NO4/c15-7-4-5-8(16)12-11(7)13(18)6-2-1-3-9(17(20)21)10(6)14(12)19/h1-5H","Clc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])Cl","C14H5Cl2N1O4",0,"320.95956307","321.966839522","343.94878415","338.993388628","319.952286618",379.973415986,4.244,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68798",{"$error":"#N/A"},"3-fluorobenzoic acid",{"$error":"#N/A"},"455-38-9",{"$error":"#N/A"},"OC(=O)c1cccc(F)c1",false,"reach_annex_iii","MXNBDFWNYRNIBH-UHFFFAOYSA-N","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","Fc1cccc(c1)C(=O)O","MXNBDFWNYRNIBH-UHFFFAOYSA-N","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","Fc1cccc(c1)C(=O)O","C7H5F1O2",0,"140.0273576","141.034634052","163.01657868","158.061183158","139.020081148",199.041210516,1.798,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15657",{"$error":"#N/A"},"prostaglandin A2",{"$error":"#N/A"},"13345-50-1",{"$error":"#N/A"},"CCCCCC(O)\\C=C\\C1C=CC(=O)C1C\\C=C\\CCCC(O)=O",false,"cp_cat","MYHXHCUNDDAEOZ-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)","CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O","MYHXHCUNDDAEOZ-BMZFSJBMSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-12+","CCCCCC(/C=C/C1C=CC(=O)C1C/C=C/CCCC(=O)O)O","C20H30O4",0,"334.21440944","335.221685892","357.20363052","352.248234998","333.207132988",393.228262356,3.816,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35345",{"$error":"#N/A"},"1,1'-[6-(pyren-2-yl)-1,3,5-triazine-2,4-diyl]bis(2-naphthol)",{"$error":"#N/A"},"20572-37-6",{"$error":"#N/A"},"O=C\\1C=Cc2ccccc2C1=C3/NC(=NC(/N3)=C4/C(=O)C=Cc5ccccc45)c6cc7ccc8cccc9ccc(c6)c7c89",false,"reach_annex_iii","MYZNBXPDYWTXMY-UHFFFAOYSA-N","InChI=1S/C39H23N3O2/c43-31-18-16-22-6-1-3-10-29(22)35(31)38-40-37(41-39(42-38)36-30-11-4-2-7-23(30)17-19-32(36)44)28-20-26-14-12-24-8-5-9-25-13-15-27(21-28)34(26)33(24)25/h1-21,35H,(H,40,41,42)","O=C1C=Cc2c(C1c1nc(nc(=C3C(=O)C=Cc4c3cccc4)[nH]1)c1cc3ccc4c5c3c(c1)ccc5ccc4)cccc2","MYZNBXPDYWTXMY-HYLXNHFUSA-N","InChI=1S/C39H23N3O2/c43-31-18-16-22-6-1-3-10-29(22)35(31)38-40-37(41-39(42-38)36-30-11-4-2-7-23(30)17-19-32(36)44)28-20-26-14-12-24-8-5-9-25-13-15-27(21-28)34(26)33(24)25/h1-21,35H,(H,40,41,42)/b39-36-","O=C1C=Cc2c(C1c1nc(n/c(=C\\3/C(=O)C=Cc4c3cccc4)/[nH]1)c1cc3ccc4c5c3c(c1)ccc5ccc4)cccc2","C39H23N3O2",0,"565.179027006","566.186303458","588.168248086","583.212852564","564.171750554",624.192879922,7.931,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7190","7191","Cyclohexane, isothiocyanato-","cyclohexyl isothiocyanate;Cyclohexyl isothiocyanate","1122-82-3",{"$error":"#N/A"},"N(=C=S)C(CCCC1)C1;S=C=NC1CCCCC1",false,"norman;kemimarket;normanct15;reach_annex_iii;cp_cat","MZSJGCPBOVTKHR-UHFFFAOYSA-N","InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2","S=C=NC1CCCCC1","MZSJGCPBOVTKHR-UHFFFAOYSA-N","InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2","S=C=NC1CCCCC1","C7H11N1S1",0,"141.061220092","142.068496544","164.050441172","159.09504565","140.05394364",200.075073008,3.346,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"consumer_use_ACToRUseDB = 1","ACToR UseDB = 1"]
["108430",{"$error":"#N/A"},"4-[(2,5-dichlorophenyl)azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxynaphthalene-2-carboxamide","2-Naphthalenecarboxamide, 4-[(2,5-dichlorophenyl)azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-","6992-11-6",{"$error":"#N/A"},"OC1=C(C=C2C=CC=CC2=C1N=NC1=C(Cl)C=CC(Cl)=C1)C(=O)NC1=CC=C2NC(=O)NC2=C1",false,"stoffident","NAEXAHVLTQKKCY-UHFFFAOYSA-N","InChI=1S/C24H15Cl2N5O3/c25-13-5-7-17(26)19(10-13)30-31-21-15-4-2-1-3-12(15)9-16(22(21)32)23(33)27-14-6-8-18-20(11-14)29-24(34)28-18/h1-11,32H,(H,27,33)(H2,28,29,34)","Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)Cl","NAEXAHVLTQKKCY-UHFFFAOYSA-N","InChI=1S/C24H15Cl2N5O3/c25-13-5-7-17(26)19(10-13)30-31-21-15-4-2-1-3-12(15)9-16(22(21)32)23(33)27-14-6-8-18-20(11-14)29-24(34)28-18/h1-11,32H,(H,27,33)(H2,28,29,34)","Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)Cl","C24H15Cl2N5O3",0,"491.05519481","492.062471262","514.04441589","509.089020368","490.047918358",550.069047726,6.082,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"organic pigment = 14","colorant = 14","paint = 7; metals = 4; automotive_care = 2; manufacturing = 2; surface_treatment = 2; colorant = 1; colorant_ACToRUseDB = 1; industrial_manufacturing_ACToRUseDB = 1","SPIN detpcat = 4; SPIN Industrial sector = 4; ACToR UseDB = 2; SPIN NACE = 2; KemI = 1; SPIN UC62 = 1"]
["57753","87761;87762","2-[2-(dimethylammonio)propyl]-1-oxo-2,2-diphenylethyl]ammonium sulphate","Aminopentamide;dimevamide;Dimevamide","35144-63-9","60-46-8","CC(CC(C(N)=O)(c1ccccc1)c2ccccc2)N(C)C;CC(CC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C",false,"reach_annex_iii;kemimarket;cp_cat","NARHAGIVSFTMIG-UHFFFAOYSA-N","InChI=1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)","CC(N(C)C)CC(c1ccccc1)(c1ccccc1)C(=O)N","NARHAGIVSFTMIG-UHFFFAOYSA-N","InChI=1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)","CC(N(C)C)CC(c1ccccc1)(c1ccccc1)C(=O)N","C19H24N2O1",0,"296.188863408","297.19613986","319.178084488","314.222688966","295.181586956",355.202716324,3.346,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"cosmetics = 2; personal_care = 2; prohibited_ASEAN = 2; drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["110162",{"$error":"#N/A"},"?-methoxybenzenebutyronitrile",{"$error":"#N/A"},"71172-63-9",{"$error":"#N/A"},"COC(CCC#N)c1ccccc1",false,"reach_annex_iii","NBSOTRJRBXRKLZ-UHFFFAOYSA-N","InChI=1S/C11H13NO/c1-13-11(8-5-9-12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3","COC(c1ccccc1)CCC#N","NBSOTRJRBXRKLZ-UHFFFAOYSA-N","InChI=1S/C11H13NO/c1-13-11(8-5-9-12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3","COC(c1ccccc1)CCC#N","C11H13N1O1",0,"175.099714046","176.106990498","198.088935126","193.133539604","174.092437594",234.113566962,1.842,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["94985","94986","Hexyl hexanoate","Hexyl hexanoate.;HEXYL HEXANOATE;hexyl hexanoate","6378-65-0",{"$error":"#N/A"},"CCCCCCOC(=O)CCCCC;O=C(CCCCC)OCCCCCC",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat;efsa","NCDCLPBOMHPFCV-UHFFFAOYSA-N","InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3","CCCCCCOC(=O)CCCCC","NCDCLPBOMHPFCV-UHFFFAOYSA-N","InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3","CCCCCCOC(=O)CCCCC","C12H24O2",0,"200.177630008","201.18490646","223.166851088","218.211455566","199.170353556",259.191482924,4.689,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 30","flavorant = 10; fragrance = 10; perfuming = 10","food_additive = 12; flavor = 9; consumer_use = 6; food_contact = 6; air_treatment = 3; food_additive_ACToRUseDB = 3; fragrance = 3","ACToR Assays and Lists = 21; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 6; ACToR UseDB = 3"]
["40796","40797;124503","D&C Red No. 30","6-chloro-2-(6-chloro-4-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-4-methylbenzo[b]thiophene-3(2H)-one;CI 73360;6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-BENZOTHIOPHEN-3-ONE;[Name confidential or not available]","2379-74-0","84136-96-9","CC1=CC(Cl)=CC2=C1C(=O)\\C(S2)=C1\\SC2=C(C1=O)C(C)=CC(Cl)=C2;Cc1cc(Cl)cc2SC(/C(=O)c12)=C/3Sc4cc(Cl)cc(C)c4C3=O",false,"eucosmetics;kemimarket;stoffident;cosing;cp_cat;reach_annex_iii","NDDLLTAIKYHPOD-UHFFFAOYSA-N","InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3","Clc1cc2SC(=C3Sc4c(C3=O)c(C)cc(c4)Cl)C(=O)c2c(c1)C","NDDLLTAIKYHPOD-ZCXUNETKSA-N","InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3/b18-17-","Clc1cc2S/C(=C/3\\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C","C18H10Cl2O2S2",0,"391.94992644","392.957202892","414.93914752","409.983751998","390.942649988",450.963779356,5.836,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"colorant = 25","colorant = 24; cosmeticcolorant = 1","personal_care = 17; cosmetics = 13; hair_dye = 5; colorant = 4; child_use = 2; food_additive = 2; lips = 2; prohibited_ASEAN = 2; toys = 2; bath = 1; body = 1; colorant_ACToRUseDB = 1; dental = 1; detected = 1; drug = 1; face = 1; foot = 1; inactive_ingredient = 1; lawn_garden = 1; nails = 1; personal_care_ACToRUseDB = 1; wash = 1","ACToR Assays and Lists = 14; Retail Product Categories/Walmart = 8; ACToR UseDB = 2"]
["27112","27113","6-Nitro-o-anisidine","6-nitro-o-anisidine","16554-45-3",{"$error":"#N/A"},"COC1=CC=CC(=C1N)[N+]([O-])=O;COc1cccc(c1N)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","NDKWDGCTUOOAPF-UHFFFAOYSA-N","InChI=1S/C7H8N2O3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,8H2,1H3","COc1cccc(c1N)[N+](=O)[O-]","NDKWDGCTUOOAPF-UHFFFAOYSA-N","InChI=1S/C7H8N2O3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,8H2,1H3","COc1cccc(c1N)[N+](=O)[O-]","C7H8N2O3",0,"168.053492136","169.060768588","191.042713216","186.087317694","167.046215684",227.067345052,1.87,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["143144",{"$error":"#N/A"},"16-methyl-20-oxopregna-5,16-dien-3-ß-yl acetate",{"$error":"#N/A"},"982-06-9",{"$error":"#N/A"},"CC(=O)OC1CCC2(C)C3CCC4(C)C(CC(=C4C(C)=O)C)C3CC=C2C1",false,"reach_annex_iii","NELMHAIFXJZDST-UHFFFAOYSA-N","InChI=1S/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h6,18-21H,7-13H2,1-5H3","CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CC(=C2C(=O)C)C)C)C1)C","NELMHAIFXJZDST-UHFFFAOYSA-N","InChI=1S/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h6,18-21H,7-13H2,1-5H3","CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CC(=C2C(=O)C)C)C)C1)C","C24H34O3",0,"370.250794948","371.2580714","393.240016028","388.284620506","369.243518496",429.264647864,5.106,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72406",{"$error":"#N/A"},"5-methylhex-5-enenitrile","5-Methylhex-5-enenitrile","50592-60-4",{"$error":"#N/A"},"CC(=C)CCCC#N",false,"kemimarket;reach_annex_iii","NETAIQQWYLQFTM-UHFFFAOYSA-N","InChI=1S/C7H11N/c1-7(2)5-3-4-6-8/h1,3-5H2,2H3","N#CCCCC(=C)C","NETAIQQWYLQFTM-UHFFFAOYSA-N","InChI=1S/C7H11N/c1-7(2)5-3-4-6-8/h1,3-5H2,2H3","N#CCCCC(=C)C","C7H11N1",0,"109.089149362","110.096425814","132.078370442","127.12297492","108.08187291",168.103002278,1.687,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["130448","130449","Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-","3-Methoxy-4-tert-butyltoluene;2-TERT-BUTYL-5-METHYLANISOLE;2-tert-butyl-5-methylanisole","88-40-4",{"$error":"#N/A"},"COC1=C(C=CC(C)=C1)C(C)(C)C;COc1cc(C)ccc1C(C)(C)C",false,"eucosmetics;kemimarket;stoffident;norman;cosing;reach_annex_iii;cp_cat","NFDFEFJTYRAHEM-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-9-6-7-10(12(2,3)4)11(8-9)13-5/h6-8H,1-5H3","COc1cc(C)ccc1C(C)(C)C","NFDFEFJTYRAHEM-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-9-6-7-10(12(2,3)4)11(8-9)13-5/h6-8H,1-5H3","COc1cc(C)ccc1C(C)(C)C","C12H18O1",0,"178.135765196","179.143041648","201.124986276","196.169590754","177.128488744",237.149618112,3.98,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["87555",{"$error":"#N/A"},"2,2,2-tribromo-1-chloroethyl 2,3-dibromopropionate",{"$error":"#N/A"},"59866-72-7",{"$error":"#N/A"},"ClC(OC(=O)C(Br)CBr)C(Br)(Br)Br",false,"reach_annex_iii","NGCYKKQMUGJOQS-UHFFFAOYSA-N","InChI=1S/C5H4Br5ClO2/c6-1-2(7)3(12)13-4(11)5(8,9)10/h2,4H,1H2","BrCC(C(=O)OC(C(Br)(Br)Br)Cl)Br","NGCYKKQMUGJOQS-UHFFFAOYSA-N","InChI=1S/C5H4Br5ClO2/c6-1-2(7)3(12)13-4(11)5(8,9)10/h2,4H,1H2","BrCC(C(=O)OC(C(Br)(Br)Br)Cl)Br","C5H4Br5Cl1O2",0,"525.581671578","526.58894803","548.570892658","543.615497136","524.574395126",584.595524494,5.083,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127985",{"$error":"#N/A"},"bencianol",{"$error":"#N/A"},"85443-48-7",{"$error":"#N/A"},"O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc4OC(Oc4c3)(c5ccccc5)c6ccccc6",false,"cp_cat","NGJOOUAZHCZCOW-UHFFFAOYSA-N","InChI=1S/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2","Oc1cc2OC(c3ccc4c(c3)OC(O4)(c3ccccc3)c3ccccc3)C(Cc2c(c1)O)O","NGJOOUAZHCZCOW-WNCULLNHSA-N","InChI=1S/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2/t23-,27+/m0/s1","Oc1cc2O[C@H](c3ccc4c(c3)OC(O4)(c3ccccc3)c3ccccc3)[C@H](Cc2c(c1)O)O","C28H22O6",0,"454.141638424","455.148914876","477.130859504","472.175463982","453.134361972",513.15549134,4.977,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["3460",{"$error":"#N/A"},"3'-methylsulfonyl-2 , 2' , 3 , 4 , 5 , 5'-hexachlorobiphenyl",{"$error":"#N/A"},"104086-18-2",{"$error":"#N/A"},"C[S](=O)(=O)c1cc(Cl)cc(c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl",false,"tedx2","NHJGVSCWGWTJEF-UHFFFAOYSA-N","InChI=1S/C13H6Cl6O2S/c1-22(20,21)9-3-5(14)2-6(10(9)16)7-4-8(15)12(18)13(19)11(7)17/h2-4H,1H3","Clc1cc(c2cc(Cl)c(c(c2Cl)Cl)Cl)c(c(c1)S(=O)(=O)C)Cl","NHJGVSCWGWTJEF-UHFFFAOYSA-N","InChI=1S/C13H6Cl6O2S/c1-22(20,21)9-3-5(14)2-6(10(9)16)7-4-8(15)12(18)13(19)11(7)17/h2-4H,1H3","Clc1cc(c2cc(Cl)c(c(c2Cl)Cl)Cl)c(c(c1)S(=O)(=O)C)Cl","C13H6Cl6O2S1",0,"435.821966422","436.829242874","458.811187502","453.85579198","434.81468997",494.835819338,7.215,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109387",{"$error":"#N/A"},"Benzenesulfonic acid, 2-[[4-[[2,4-diamino-5-[(2-hydroxy-5-sulfophenyl)azo]phenyl]azo]phenyl]amino]-5-nitro-","2-[[4-[[2,4-diamino-5-[(2-hydroxy-5-sulphophenyl)azo]phenyl]azo]phenyl]amino]-5-nitrobenzenesulphonic acid","70660-47-8",{"$error":"#N/A"},"NC1=CC(N)=C(C=C1N=NC1=C(O)C=CC(=C1)S(O)(=O)=O)N=NC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=C1",false,"kemimarket","NHVZQBVLWFFFOQ-UHFFFAOYSA-N","InChI=1S/C24H20N8O9S2/c25-17-11-18(26)21(30-31-22-10-16(42(36,37)38)6-8-23(22)33)12-20(17)29-28-14-3-1-13(2-4-14)27-19-7-5-15(32(34)35)9-24(19)43(39,40)41/h1-12,27,33H,25-26H2,(H,36,37,38)(H,39,40,41)","Nc1cc(N)c(cc1N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])N=Nc1cc(ccc1O)S(=O)(=O)O","NHVZQBVLWFFFOQ-UHFFFAOYSA-N","InChI=1S/C24H20N8O9S2/c25-17-11-18(26)21(30-31-22-10-16(42(36,37)38)6-8-23(22)33)12-20(17)29-28-14-3-1-13(2-4-14)27-19-7-5-15(32(34)35)9-24(19)43(39,40)41/h1-12,27,33H,25-26H2,(H,36,37,38)(H,39,40,41)","Nc1cc(N)c(cc1N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])N=Nc1cc(ccc1O)S(=O)(=O)O","C24H20N8O9S2",0,"628.07946576","629.086742212","651.06868684","646.113291318","627.072189308",687.093318676,3.797,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57829",{"$error":"#N/A"},"Hex-4-enoic acid",{"$error":"#N/A"},"35194-36-6",{"$error":"#N/A"},"C\\C=C/CCC(O)=O",false,"reach_annex_iii","NIDHFQDUBOVBKZ-UHFFFAOYSA-N","InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)","CC=CCCC(=O)O","NIDHFQDUBOVBKZ-IHWYPQMZSA-N","InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2-","C/C=C\\CCC(=O)O","C6H10O2",0,"114.06807956","115.075356012","137.05730064","132.101905118","113.060803108",173.081932476,1.469,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["120205",{"$error":"#N/A"},"Benzyl 1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylate",{"$error":"#N/A"},"80139-87-3",{"$error":"#N/A"},"CC1CN(CCC1(C(=O)OCc2ccccc2)c3ccccc3)C4CCC(CC4)(C#N)c5ccc(F)cc5",false,"reach_annex_iii","NJDLNVYIGQXVCT-UHFFFAOYSA-N","InChI=1S/C33H35FN2O2/c1-25-22-36(30-16-18-32(24-35,19-17-30)27-12-14-29(34)15-13-27)21-20-33(25,28-10-6-3-7-11-28)31(37)38-23-26-8-4-2-5-9-26/h2-15,25,30H,16-23H2,1H3","N#CC1(CCC(CC1)N1CCC(C(C1)C)(C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)F","NJDLNVYIGQXVCT-UHFFFAOYSA-N","InChI=1S/C33H35FN2O2/c1-25-22-36(30-16-18-32(24-35,19-17-30)27-12-14-29(34)15-13-27)21-20-33(25,28-10-6-3-7-11-28)31(37)38-23-26-8-4-2-5-9-26/h2-15,25,30H,16-23H2,1H3","N#CC1(CCC(CC1)N1CCC(C(C1)C)(C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)F","C33H35F1N2O2",0,"510.26825658","511.275533032","533.25747766","528.302082138","509.260980128",569.282109496,7.062,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["20090","29301;58959;97156;130558;140546","1-Ethyl-3-methylimidazolium tetrafluoroborate","1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide;1-Ethyl-3-methylimidazolium iodide;1-Ethyl-3-methylimidazolium chloride;1-Ethyl-3-methyl-1H-imidazol-3-ium 1,1,2,2-tetrafluoroethane-1-sulfonate;1-Ethyl-3-methylimidazolium","143314-16-3","174899-82-2;35935-34-3;65039-09-0;880084-63-9;942916-86-1","F[B-](F)(F)F.CCN1C=C[N+](C)=C1;CCN1C=C[N+](C)=C1.FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F;[I-].CCN1C=C[N+](C)=C1;[Cl-].CCN1C=C[N+](C)=C1;CCN1C=C[N+](C)=C1.[O-]S(=O)(=O)C(F)(F)C(F)F;CCn1cc[n+](C)c1",false,"kemimarket;sfishfluoro;norman","NJMWOUFKYKNWDW-UHFFFAOYSA-N","InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1","CCn1cc[n+](c1)C","NJMWOUFKYKNWDW-UHFFFAOYSA-N","InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1","CCn1cc[n+](c1)C","C6H11N2",1,"111.092223372","112.099499824","134.081444452","129.12604893","110.08494692",170.106076288,1.813,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96550","96551","Benzoic acid, 2-[(4-chlorophenyl)thio]-","2-(4-chlorophenylthio)benzoic acid","6469-85-8",{"$error":"#N/A"},"OC(=O)C1=C(SC2=CC=C(Cl)C=C2)C=CC=C1;OC(=O)c1ccccc1Sc2ccc(Cl)cc2",false,"kemimarket;reach_annex_iii","NKMIZDAAUIGVMP-UHFFFAOYSA-N","InChI=1S/C13H9ClO2S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,(H,15,16)","Clc1ccc(cc1)Sc1ccccc1C(=O)O","NKMIZDAAUIGVMP-UHFFFAOYSA-N","InChI=1S/C13H9ClO2S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,(H,15,16)","Clc1ccc(cc1)Sc1ccccc1C(=O)O","C13H9Cl1O2S1",0,"264.001177968","265.00845442","286.990399048","282.035003526","262.993901516",323.015030884,4.454,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68492",{"$error":"#N/A"},"3,3'-oxydipropionyl dichloride","3,3'-Oxydipropionyl dichloride","44995-78-0",{"$error":"#N/A"},"ClC(=O)CCOCCC(Cl)=O",false,"kemimarket;reach_annex_iii","NKUWMUPDQZUXAW-UHFFFAOYSA-N","InChI=1S/C6H8Cl2O3/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2","ClC(=O)CCOCCC(=O)Cl","NKUWMUPDQZUXAW-UHFFFAOYSA-N","InChI=1S/C6H8Cl2O3/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2","ClC(=O)CCOCCC(=O)Cl","C6H8Cl2O3",0,"197.985049536","198.992325988","220.974270616","216.018875094","196.977773084",256.998902452,0.422,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113803",{"$error":"#N/A"},"Ranitidine-S-oxide","Ranitidine TP 50 (neg);Ranitidine met 5 -300","73851-70-4",{"$error":"#N/A"},"CN(C)Cc1ccc(CS([O-])=O)o1",false,"norman","NLHKGMGTPNBCNE-UHFFFAOYSA-N","InChI=1S/C8H13NO3S/c1-9(2)5-7-3-4-8(12-7)6-13(10)11/h3-4H,5-6H2,1-2H3,(H,10,11)","CN(Cc1ccc(o1)CS(=O)O)C","NLHKGMGTPNBCNE-UHFFFAOYSA-N","InChI=1S/C8H13NO3S/c1-9(2)5-7-3-4-8(12-7)6-13(10)11/h3-4H,5-6H2,1-2H3,(H,10,11)","CN(Cc1ccc(o1)CS(=O)O)C","C8H13N1O3S1",0,"203.061614016","204.068890468","226.050835096","221.095439574","202.054337564",262.075466932,-1.81,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73802",{"$error":"#N/A"},"1-O-a-D-glucopyranosyl-D-fructose",{"$error":"#N/A"},"51411-23-5",{"$error":"#N/A"},"OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",false,"reach_annex_iii","NMELTECMHKKXLF-UHFFFAOYSA-N","InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2","OCC(C(C(C(=O)COC1OC(CO)C(C(C1O)O)O)O)O)O","NMELTECMHKKXLF-DGQJZECASA-N","InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2/t4-,6-,7-,8-,9-,10+,11-,12+/m1/s1","OC[C@H]([C@H]([C@@H](C(=O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O","C12H22O11",0,"342.116211524","343.123487976","365.105432604","360.150037082","341.108935072",401.13006444,-4.947,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90187",{"$error":"#N/A"},"2,2'-[[3-chloro-4-[(2,6-dibromo-4-nitrophenyl)azo]phenyl]imino]bisethanol",{"$error":"#N/A"},"61480-15-7",{"$error":"#N/A"},"OCCN(CCO)c1ccc(N=Nc2c(Br)cc(cc2Br)[N+]([O-])=O)c(Cl)c1",false,"reach_annex_iii","NMNGPGUKCHNKOE-UHFFFAOYSA-N","InChI=1S/C16H15Br2ClN4O4/c17-12-7-11(23(26)27)8-13(18)16(12)21-20-15-2-1-10(9-14(15)19)22(3-5-24)4-6-25/h1-2,7-9,24-25H,3-6H2","OCCN(c1ccc(c(c1)Cl)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-])CCO","NMNGPGUKCHNKOE-UHFFFAOYSA-N","InChI=1S/C16H15Br2ClN4O4/c17-12-7-11(23(26)27)8-13(18)16(12)21-20-15-2-1-10(9-14(15)19)22(3-5-24)4-6-25/h1-2,7-9,24-25H,3-6H2","OCCN(c1ccc(c(c1)Cl)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-])CCO","C16H15Br2Cl1N4O4",0,"519.91485851","520.922134962","542.90407959","537.948684068","518.907582058",578.928711426,5.041,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117463",{"$error":"#N/A"},"6-cinnamoyl-m-toluic acid",{"$error":"#N/A"},"77375-50-9",{"$error":"#N/A"},"Cc1ccc(C(=O)\\C=C\\c2ccccc2)c(c1)C(O)=O",false,"reach_annex_iii","NNMSOQACCTUWMJ-UHFFFAOYSA-N","InChI=1S/C17H14O3/c1-12-7-9-14(15(11-12)17(19)20)16(18)10-8-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20)","Cc1ccc(c(c1)C(=O)O)C(=O)C=Cc1ccccc1","NNMSOQACCTUWMJ-CSKARUKUSA-N","InChI=1S/C17H14O3/c1-12-7-9-14(15(11-12)17(19)20)16(18)10-8-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20)/b10-8+","Cc1ccc(c(c1)C(=O)O)C(=O)/C=C/c1ccccc1","C17H14O3",0,"266.094294308","267.10157076","289.083515388","284.128119866","265.087017856",325.108147224,3.9,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64414",{"$error":"#N/A"},"9-fluoro-11ß,17-dihydroxy-16ß-methylpregna-1,4-diene-3,20-dione 21-[tricyclo[3.3.1.13,7]dec-1-ylformate]",{"$error":"#N/A"},"40242-27-1",{"$error":"#N/A"},"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C56CC7CC(CC(C7)C5)C6",false,"reach_annex_iii","NNYUDLQXONVMAY-UHFFFAOYSA-N","InChI=1S/C33H43FO6/c1-18-8-25-24-5-4-22-12-23(35)6-7-29(22,2)32(24,34)26(36)16-30(25,3)33(18,39)27(37)17-40-28(38)31-13-19-9-20(14-31)11-21(10-19)15-31/h6-7,12,18-21,24-26,36,39H,4-5,8-11,13-17H2,1-3H3","O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CC(C2(O)C(=O)COC(=O)C12CC3CC(C2)CC(C1)C3)C)C)C","NNYUDLQXONVMAY-VDOFVVGCSA-N","InChI=1S/C33H43FO6/c1-18-8-25-24-5-4-22-12-23(35)6-7-29(22,2)32(24,34)26(36)16-30(25,3)33(18,39)27(37)17-40-28(38)31-13-19-9-20(14-31)11-21(10-19)15-31/h6-7,12,18-21,24-26,36,39H,4-5,8-11,13-17H2,1-3H3/t18-,19?,20?,21?,24-,25-,26-,29-,30-,31?,32-,33-/m0/s1","O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)COC(=O)C12CC3CC(C2)CC(C1)C3)C)C)C","C33H43F1O6",0,"554.304367296","555.311643748","577.293588376","572.338192854","553.297090844",613.318220212,4.407,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58688",{"$error":"#N/A"},"N-Propylisononylamine","N-propylisononylamine","35723-87-6",{"$error":"#N/A"},"CCCNCCCCCCC(C)C",false,"kemimarket","NOWPHMVQMCHHOZ-UHFFFAOYSA-N","InChI=1S/C12H27N/c1-4-10-13-11-8-6-5-7-9-12(2)3/h12-13H,4-11H2,1-3H3","CCCNCCCCCCC(C)C","NOWPHMVQMCHHOZ-UHFFFAOYSA-N","InChI=1S/C12H27N/c1-4-10-13-11-8-6-5-7-9-12(2)3/h12-13H,4-11H2,1-3H3","CCCNCCCCCCC(C)C","C12H27N1",0,"185.214349874","186.221626326","208.203570954","203.248175432","184.207073422",244.22820279,4.739,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51667","51668;73247;84374","(S)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline","(R)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline;1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline;(±)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline","30356-07-1","30356-08-2;51072-36-7;57849-23-7","COc1ccc(CC2NCCC3=C2CCCC3)cc1",false,"reach_annex_iii","NPEVCJZMQGZNET-UHFFFAOYSA-N","InChI=1S/C17H23NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3","COc1ccc(cc1)CC1NCCC2=C1CCCC2","NPEVCJZMQGZNET-UHFFFAOYSA-N","InChI=1S/C17H23NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3","COc1ccc(cc1)CC1NCCC2=C1CCCC2","C17H23N1O1",0,"257.177964366","258.185240818","280.167185446","275.211789924","256.170687914",316.191817282,2.759,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4303",{"$error":"#N/A"},"[1S-(1R*,4E,9S*)]-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene",{"$error":"#N/A"},"10579-93-8",{"$error":"#N/A"},"C\\C1=C\\CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1",false,"reach_annex_iii","NPNUFJAVOOONJE-WDZFZDKYSA-N","InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-","CC1=CCCC(=C)C2C(CC1)C(C2)(C)C","NPNUFJAVOOONJE-BJLYVFBQSA-N","InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m0/s1","CC1=CCCC(=C)[C@H]2[C@H](CC1)C(C2)(C)C\t|t:15|","C15H24",0,"204.187800768","205.19507722","227.177021848","222.221626326","203.180524316",263.201653684,6.044,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82898","82899","Diisooctyl phenyl phosphate",{"$error":"#N/A"},"56846-22-1",{"$error":"#N/A"},"CC(C)CCCCCO[P](=O)(OCCCCCC(C)C)Oc1ccccc1;CC(C)CCCCCOP(=O)(OCCCCCC(C)C)OC1=CC=CC=C1",false,"reach_annex_iii;kemimarket","NQOFUSUDAMVORD-UHFFFAOYSA-N","InChI=1S/C22H39O4P/c1-20(2)14-8-6-12-18-24-27(23,26-22-16-10-5-11-17-22)25-19-13-7-9-15-21(3)4/h5,10-11,16-17,20-21H,6-9,12-15,18-19H2,1-4H3","CC(CCCCCOP(=O)(Oc1ccccc1)OCCCCCC(C)C)C","NQOFUSUDAMVORD-UHFFFAOYSA-N","InChI=1S/C22H39O4P/c1-20(2)14-8-6-12-18-24-27(23,26-22-16-10-5-11-17-22)25-19-13-7-9-15-21(3)4/h5,10-11,16-17,20-21H,6-9,12-15,18-19H2,1-4H3","CC(CCCCCOP(=O)(Oc1ccccc1)OCCCCCC(C)C)C","C22H39O4P1",0,"398.258596218","399.26587267","421.247817298","416.292421776","397.251319766",457.272449134,8.357,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78464","78465","Streptothricins","Streptothricin","54003-27-9",{"$error":"#N/A"},"NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC1=N[C@H]2[C@H](N1)[C@H](O)CNC2=O;NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O",false,"kemimarket;reach_annex_iii","NRAUADCLPJTGSF-UHFFFAOYSA-N","InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)","NCCCC(CC(=O)NC1C(OC(C(C1O)OC(=O)N)CO)NC1=NC2C(N1)C(O)CNC2=O)N","NRAUADCLPJTGSF-WJPMJIHPSA-N","InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7?,8-,9?,11-,12+,13?,14?,15?,17?/m1/s1","NCCCC(CC(=O)NC1C(OC(C(C1O)OC(=O)N)CO)NC1=N[C@H]2[C@H](N1)[C@H](O)CNC2=O)N","C19H34N8O8",0,"502.249960128","503.25723658","525.239181208","520.283785686","501.242683676",561.263813044,-4.461,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47621","53024;77250;94094;94096;105178;119756;119757","Formaldehyde, polymer with 4-(1,1-dimethylpropyl)phenol","Sodium 4-(1,1-dimethylpropyl)phenolate;sodium 4-(1,1-dimethylpropyl)phenolate;Potassium 4-(1,1-dimethylpropyl)phenolate;potassium 4-(1,1-dimethylpropyl)phenolate;Formaldehyde, polymer with 4-(1,1-dimethylpropyl)phenol, 2-methyloxirane and oxirane;Formaldehyde, polymer with 4-(1,1-dimethylpropyl)phenol and oxirane;Phenol, 4-(1,1-dimethylpropyl)-, polymer with sulfur chloride (S2Cl2);4-(2-Methylbutan-2-yl)phenol;p-(1,1-dimethylpropyl)phenol;4-tert-pentylphenol;AMYLPHENOL, P-TERT-;Phenol, p-tert-pentyl-;p-(tert-amyl)phenol","27553-53-3","31366-95-7;53404-18-5;63428-91-1;63428-93-3;68555-98-6;80-46-6","CCC(C)(C)c1ccc(O)cc1.C=O;[Na+].CCC(C)(C)c1ccc([O-])cc1;[K+].CCC(C)(C)c1ccc([O-])cc1;CCC(C)(C)c1ccc(O)cc1.CC2CO2.C=O.C3CO3;CCC(C)(C)c1ccc(O)cc1.C=O.C2CO2;CCC(C)(C)c1ccc(O)cc1.ClSSCl;CCC(C)(C)C1=CC=C(O)C=C1;CCC(C)(C)c1ccc(O)cc1",true,"cp_cat;reach_annex_iii;dntscreen;kemimarket;mzclouddb;stoffident;tox21sl;toxcast;norman;echa;oecd_hpv;ec_eds;tedx2","NRZWYNLTFLDQQX-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3","CCC(c1ccc(cc1)O)(C)C","NRZWYNLTFLDQQX-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3","CCC(c1ccc(cc1)O)(C)C","C11H16O1",0,"164.120115132","165.127391584","187.109336212","182.15394069","163.11283868",223.133968048,4.002,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antimicrobial = 59","antimicrobial = 59","pesticide = 33; manufacturing = 12; antimicrobial = 4; machines = 4; active_ingredient = 3; chemical = 3; food_contact = 3; inert_ingredient = 2; metals = 2; paint = 2; process_regulator = 2; antimicrobial_ACToRUseDB = 1; biocide = 1; cleaning_washing = 1; conductive = 1; consumer_use_ACToRUseDB = 1; fluid_property_modulator = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; pesticide_ACToRUseDB = 1; plastics = 1; preservatives = 1; raw_material = 1; toys = 1","ACToR Assays and Lists = 35; SPIN NACE = 8; ACToR UseDB = 5; SPIN UC62 = 5; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 2; SPIN Industrial sector = 1"]
["86973",{"$error":"#N/A"},"2-bromo-3,3-dimethoxypropionaldehyde",{"$error":"#N/A"},"59453-00-8",{"$error":"#N/A"},"COC(OC)C(Br)C=O",false,"reach_annex_iii","NSKAHUQUMMQTTA-UHFFFAOYSA-N","InChI=1S/C5H9BrO3/c1-8-5(9-2)4(6)3-7/h3-5H,1-2H3","COC(C(C=O)Br)OC","NSKAHUQUMMQTTA-UHFFFAOYSA-N","InChI=1S/C5H9BrO3/c1-8-5(9-2)4(6)3-7/h3-5H,1-2H3","COC(C(C=O)Br)OC","C5H9Br1O3",0,"195.973507048","196.9807835","218.962728128","214.007332606","194.966230596",254.987359964,0.573,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35885","35886","6,6'-Dihydroxy-5,5'-dimethoxy-biphenyl-3,3'-dicarbaldehyde","dehydrodivanillin","2092-49-1",{"$error":"#N/A"},"COC1=C(C(=CC(=C1)C=O)C2=CC(=CC(=C2O)OC)C=O)O;COc1cc(C=O)cc(c1O)c2cc(C=O)cc(OC)c2O",false,"efsa;cp_cat","NSTQUZVZBUTVPY-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3","COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC","NSTQUZVZBUTVPY-UHFFFAOYSA-N","InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3","COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC","C16H14O6",0,"302.079038168","303.08631462","325.068259248","320.112863726","301.071761716",361.092891084,2.104,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3395","3396;3397;34553","5-Ethyl-2-methylpyridine","2-Picoline, 5-ethyl-;5-ethyl-2-methylpyridine;5-ethyl-2-methylpyridine hydrochloride","104-90-5","2024-89-7","CCC1=CN=C(C)C=C1;CCc1ccc(C)nc1;N1=C(C)C=CC(CC)=C1;[H+].[Cl-].CCc1ccc(C)nc1",false,"kemimarket;tox21sl;toxcast;cp_cat;oecd_hpv;efsa;reach_annex_iii","NTSLROIKFLNUIJ-UHFFFAOYSA-N","InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3","CCc1ccc(nc1)C","NTSLROIKFLNUIJ-UHFFFAOYSA-N","InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3","CCc1ccc(nc1)C","C8H11N1",0,"121.089149362","122.096425814","144.078370442","139.12297492","120.08187291",180.103002278,1.775,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 3","flavorant = 3","food_additive = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["112425",{"$error":"#N/A"},"3,7,11-trimethyldodecan-3-ol",{"$error":"#N/A"},"7278-65-1",{"$error":"#N/A"},"CCC(C)(O)CCCC(C)CCCC(C)C",false,"reach_annex_iii","NUKWKMGANFONQP-UHFFFAOYSA-N","InChI=1S/C15H32O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h13-14,16H,6-12H2,1-5H3","CCC(CCCC(CCCC(C)C)C)(O)C","NUKWKMGANFONQP-UHFFFAOYSA-N","InChI=1S/C15H32O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h13-14,16H,6-12H2,1-5H3","CCC(CCCC(CCCC(C)C)C)(O)C","C15H32O1",0,"228.245315644","229.252592096","251.234536724","246.279141202","227.238039192",287.25916856,6.516,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76256","76257",".beta.-Alanine, N-[5-(acetylamino)-2-methoxyphenyl]-, ethyl ester","Ethyl N-[5-(acetylamino)-2-methoxyphenyl]-ß-alaninate","52868-49-2",{"$error":"#N/A"},"CCOC(=O)CCNC1=CC(NC(C)=O)=CC=C1OC;CCOC(=O)CCNc1cc(NC(C)=O)ccc1OC",false,"kemimarket;reach_annex_iii","NVGTWNRISAWCBH-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-4-20-14(18)7-8-15-12-9-11(16-10(2)17)5-6-13(12)19-3/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17)","CCOC(=O)CCNc1cc(ccc1OC)NC(=O)C","NVGTWNRISAWCBH-UHFFFAOYSA-N","InChI=1S/C14H20N2O4/c1-4-20-14(18)7-8-15-12-9-11(16-10(2)17)5-6-13(12)19-3/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17)","CCOC(=O)CCNc1cc(ccc1OC)NC(=O)C","C14H20N2O4",0,"280.14230714","281.149583592","303.13152822","298.176132698","279.135030688",339.156160056,1.55,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118806","118807","10-(Chloroacetyl)-10H-phenothiazine","10-(chloroacetyl)-10H-phenothiazine","786-50-5",{"$error":"#N/A"},"ClCC(=O)N1C2=CC=CC=C2SC2=CC=CC=C12;ClCC(=O)N1c2ccccc2Sc3ccccc13",false,"kemimarket;reach_annex_iii","NVRFGQJNKQLUPU-UHFFFAOYSA-N","InChI=1S/C14H10ClNOS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2","ClCC(=O)N1c2ccccc2Sc2c1cccc2","NVRFGQJNKQLUPU-UHFFFAOYSA-N","InChI=1S/C14H10ClNOS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2","ClCC(=O)N1c2ccccc2Sc2c1cccc2","C14H10Cl1N1O1S1",0,"275.01716239","276.024438842","298.00638347","293.050987948","274.009885938",334.031015306,3.394,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30646",{"$error":"#N/A"},"3-(pentamethyldisiloxanyl)propyl methacrylate","3-(Pentamethyldisiloxanyl)propyl methacrylate","18151-85-4",{"$error":"#N/A"},"CC(=C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)C",false,"kemimarket;reach_annex_iii","NWBTXZPDTSKZJU-UHFFFAOYSA-N","InChI=1S/C12H26O3Si2/c1-11(2)12(13)14-9-8-10-17(6,7)15-16(3,4)5/h1,8-10H2,2-7H3","CC(=C)C(=O)OCCC[Si](O[Si](C)(C)C)(C)C","NWBTXZPDTSKZJU-UHFFFAOYSA-N","InChI=1S/C12H26O3Si2/c1-11(2)12(13)14-9-8-10-17(6,7)15-16(3,4)5/h1,8-10H2,2-7H3","CC(=C)C(=O)OCCC[Si](O[Si](C)(C)C)(C)C","C12H26O3Si2",0,"274.142047672","275.149324124","297.131268752","292.17587323","273.13477122",333.155900588,4.049,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78773",{"$error":"#N/A"},"5-bromopentanenitrile","5-Bromopentanenitrile","5414-21-1",{"$error":"#N/A"},"BrCCCCC#N",false,"kemimarket;reach_annex_iii","NWWWGAKVHCSAEU-UHFFFAOYSA-N","InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2","BrCCCCC#N","NWWWGAKVHCSAEU-UHFFFAOYSA-N","InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2","BrCCCCC#N","C5H8Br1N1",0,"160.984012166","161.991288618","183.973233246","179.017837724","159.976735714",219.997865082,1.68,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51296",{"$error":"#N/A"},"1-(2-benzothiazolylazo)-2-naphthol","2-Naphthalenol, 1-(2-benzothiazolylazo)-","3012-50-8",{"$error":"#N/A"},"OC1=CC=C2C=CC=CC2=C1N=NC1=NC2=CC=CC=C2S1",false,"kemimarket","NXFVJTJWPUVTKK-UHFFFAOYSA-N","InChI=1S/C17H11N3OS/c21-14-10-9-11-5-1-2-6-12(11)16(14)19-20-17-18-13-7-3-4-8-15(13)22-17/h1-10,21H","Oc1ccc2c(c1N=Nc1nc3c(s1)cccc3)cccc2","NXFVJTJWPUVTKK-UHFFFAOYSA-N","InChI=1S/C17H11N3OS/c21-14-10-9-11-5-1-2-6-12(11)16(14)19-20-17-18-13-7-3-4-8-15(13)22-17/h1-10,21H","Oc1ccc2c(c1N=Nc1nc3c(s1)cccc3)cccc2","C17H11N3O1S1",0,"305.062282732","306.069559184","328.051503812","323.09610829","304.05500628",364.076135648,4.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129950",{"$error":"#N/A"},"spiradoline",{"$error":"#N/A"},"87151-85-7",{"$error":"#N/A"},"CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccc(Cl)c(Cl)c4",false,"cp_cat","NYKCGQQJNVPOLU-UHFFFAOYSA-N","InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3","O=C(N(C1CCC2(CC1N1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl","NYKCGQQJNVPOLU-ONTIZHBOSA-N","InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1","O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl","C22H30Cl2N2O2",0,"424.16843364","425.175710092","447.15765472","442.202259198","423.161157188",483.182286556,4.269,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["59060",{"$error":"#N/A"},"21,23-Dioxa[13]cytochalasa-13,19-diene-1,17,22-trione, 6,7-epoxy-18-hydroxy-16,18-dimethyl-10-phenyl-, (7S,13E,16S,18R,19E)-","Cytochalasin E","36011-19-5",{"$error":"#N/A"},"CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)O\\C=C\\C(C)(O)C(=O)CC\\C=C\\C2C(O)C1C",false,"t3db","NYLMKKSTMIJWJC-UHFFFAOYSA-N","InChI=1S/C27H33NO7/c1-16-17(2)23(30)19-11-7-8-12-21(29)26(3,33)13-14-34-25(32)35-27(19)22(16)20(28-24(27)31)15-18-9-5-4-6-10-18/h4-7,9-11,13-14,16-17,19-20,22-23,30,33H,8,12,15H2,1-3H3,(H,28,31)","O=C1OC=CC(C)(O)C(=O)CCC=CC2C3(O1)C(=O)NC(C3C(C(C2O)C)C)Cc1ccccc1","NYLMKKSTMIJWJC-UHFFFAOYSA-N","InChI=1S/C27H33NO7/c1-16-17(2)23(30)19-11-7-8-12-21(29)26(3,33)13-14-34-25(32)35-27(19)22(16)20(28-24(27)31)15-18-9-5-4-6-10-18/h4-7,9-11,13-14,16-17,19-20,22-23,30,33H,8,12,15H2,1-3H3,(H,28,31)","O=C1OC=CC(C)(O)C(=O)CCC=CC2C3(O1)C(=O)NC(C3C(C(C2O)C)C)Cc1ccccc1\t|t:11,17|","C27H33N1O7",0,"483.225702406","484.232978858","506.214923486","501.259527964","482.218425954",542.239555322,2.741,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70487",{"$error":"#N/A"},"Phenanthrene, 1,7-dimethyl-",{"$error":"#N/A"},"483-87-4",{"$error":"#N/A"},"CC1=CC=C2C(C=CC3=C(C)C=CC=C23)=C1",false,"nistsrm2585","NZCMUISOTIPJAM-UHFFFAOYSA-N","InChI=1S/C16H14/c1-11-6-8-15-13(10-11)7-9-14-12(2)4-3-5-16(14)15/h3-10H,1-2H3","Cc1ccc2c(c1)ccc1c2cccc1C","NZCMUISOTIPJAM-UHFFFAOYSA-N","InChI=1S/C16H14/c1-11-6-8-15-13(10-11)7-9-14-12(2)4-3-5-16(14)15/h3-10H,1-2H3","Cc1ccc2c(c1)ccc1c2cccc1C","C16H14",0,"206.109550448","207.1168269","229.098771528","224.143376006","205.102273996",265.123403364,5.428,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58136",{"$error":"#N/A"},"Ethane, 1,1,2,2-tetrafluoro-1,2-diiodo-",{"$error":"#N/A"},"354-65-4",{"$error":"#N/A"},"FC(F)(I)C(F)(F)I",false,"sfishfluoro","NZXVPCQHQVWOFD-UHFFFAOYSA-N","InChI=1S/C2F4I2/c3-1(4,7)2(5,6)8","FC(C(I)(F)F)(I)F","NZXVPCQHQVWOFD-UHFFFAOYSA-N","InChI=1S/C2F4I2/c3-1(4,7)2(5,6)8","FC(C(I)(F)F)(I)F","C2F4I2",0,"353.8025588","354.809835252","376.79177988","371.836384358",{"$error":"#N/A"},412.816411716,4.41,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["140807",{"$error":"#N/A"},".beta.-Alanine, N-(2-carboxyethyl)-N-(2-ethylhexyl)-, sodium salt (1:1)","sodium N-(2-carboxyethyl)-N-(2-ethylhexyl)-?-alaninate","94441-92-6",{"$error":"#N/A"},"[Na+].CCCCC(CC)CN(CCC(O)=O)CCC([O-])=O",false,"kemimarket","OAHNQUKKWVAYGR-UHFFFAOYSA-N","InChI=1S/C14H27NO4/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)","CCCCC(CN(CCC(=O)O)CCC(=O)O)CC","OAHNQUKKWVAYGR-UHFFFAOYSA-N","InChI=1S/C14H27NO4/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)","CCCCC(CN(CCC(=O)O)CCC(=O)O)CC","C14H27N1O4",0,"273.194008354","274.201284806","296.183229434","291.227833912","272.186731902",332.20786127,2.497,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136594","136595","2-((4-Amino-3,5-diethylphenyl)methyl)-4-((4-aminophenyl)methyl)aniline","2-[(4-amino-3,5-diethylphenyl)methyl]-4-[(4-aminophenyl)methyl]aniline","93859-40-6",{"$error":"#N/A"},"CCC1=CC(CC2=C(N)C=CC(CC3=CC=C(N)C=C3)=C2)=CC(CC)=C1N;CCc1cc(Cc2cc(Cc3ccc(N)cc3)ccc2N)cc(CC)c1N",false,"kemimarket;reach_annex_iii","OBHZIYINRONOGB-UHFFFAOYSA-N","InChI=1S/C24H29N3/c1-3-19-13-18(14-20(4-2)24(19)27)15-21-12-17(7-10-23(21)26)11-16-5-8-22(25)9-6-16/h5-10,12-14H,3-4,11,15,25-27H2,1-2H3","CCc1cc(Cc2cc(ccc2N)Cc2ccc(cc2)N)cc(c1N)CC","OBHZIYINRONOGB-UHFFFAOYSA-N","InChI=1S/C24H29N3/c1-3-19-13-18(14-20(4-2)24(19)27)15-21-12-17(7-10-23(21)26)11-16-5-8-22(25)9-6-16/h5-10,12-14H,3-4,11,15,25-27H2,1-2H3","CCc1cc(Cc2cc(ccc2N)Cc2ccc(cc2)N)cc(c1N)CC","C24H29N3",0,"359.236147958","360.24342441","382.225369038","377.269973516","358.228871506",418.250000874,4.672,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49081","49082","3,5-Dichloro-1,2-dinitrobenzene","3,5-dichloro-1,2-dinitrobenzene","28689-08-9",{"$error":"#N/A"},"[O-][N+](=O)C1=C(C(Cl)=CC(Cl)=C1)[N+]([O-])=O;[O-][N+](=O)c1cc(Cl)cc(Cl)c1[N+]([O-])=O",false,"kemimarket;reach_annex_iii","OBRJNJHIDOWUTJ-UHFFFAOYSA-N","InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)5(2-3)9(11)12/h1-2H","Clc1cc(Cl)c(c(c1)[N+](=O)[O-])[N+](=O)[O-]","OBRJNJHIDOWUTJ-UHFFFAOYSA-N","InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)5(2-3)9(11)12/h1-2H","Clc1cc(Cl)c(c(c1)[N+](=O)[O-])[N+](=O)[O-]","C6H2Cl2N2O4",0,"235.939161984","236.946438436","258.928383064","253.972987542","234.931885532",294.9530149,3.05,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18787",{"$error":"#N/A"},"Lichenan",{"$error":"#N/A"},"1402-10-4",{"$error":"#N/A"},"OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O",false,"reach_annex_iii","OCLOLUFOLJIQDC-UHFFFAOYSA-N","InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2","OCC1OCC(=O)C(C1O)O","OCLOLUFOLJIQDC-ZLUOBGJFSA-N","InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m0/s1","OC[C@@H]1OCC(=O)[C@@H]([C@H]1O)O","C6H10O5",0,"162.05282342","163.060099872","185.0420445","180.086648978","161.045546968",221.066676336,-1.534,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69929",{"$error":"#N/A"},"1,4-Dichlorophthalazine",{"$error":"#N/A"},"4752-10-7",{"$error":"#N/A"},"ClC1=NN=C(Cl)C2=CC=CC=C12",false,"mzclouddb","ODCNAEMHGMYADO-UHFFFAOYSA-N","InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H","Clc1nnc(c2c1cccc2)Cl","ODCNAEMHGMYADO-UHFFFAOYSA-N","InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H","Clc1nnc(c2c1cccc2)Cl","C8H4Cl2N2",0,"197.975153568","198.98243002","220.964374648","216.008979126","196.967877116",256.989006484,2.628,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49420","49917;70359;70360;79566;82123;108427;143022;143023","sodium 5-oxo-L-prolinate","SODIUM PCA;Manganese pidolate;L-Proline, 5-oxo-, manganese salt;POTASSIUM PCA;Potassium 5-oxo-L-prolinate;Potassium L-pidolate;sodium 5-oxo-DL-prolinate;Sodium 5-oxo-DL-prolinate;5-oxo-L-proline, compound with L-arginine (1:1);Iron L-pidolate;bis(5-oxo-L-prolinato-N1,O2)iron;Pyroglutamic acid;5-oxo-L-prolin;Pidolic acid;Pyroglutamic Acid;PCA","28874-51-3","29193-02-0;4810-50-8;54571-67-4;56265-06-6;69916-59-2;98-79-3","[Na+].[O-]C(=O)[C@@H]1CCC(=O)N1;[Mn+2].[O-]C(=O)[C@@H]1CCC(=O)N1.[O-]C(=O)[C@@H]2CCC(=O)N2;[K+].[O-]C(=O)[C@@H]1CCC(=O)N1;C1CC(=O)N[C@@H]1C(=O)[O-].[K+];N[C@@H](CCCN=C(N)N)C(O)=O.OC(=O)[C@@H]1CCC(=O)N1;[Fe+2].[O-]C(=O)[C@@H]1CCC(=O)N1.[O-]C(=O)[C@@H]2CCC(=O)N2;[H][C@]1(CCC(O)=N1)C(O)=O;OC(=O)[C@@H]1CCC(=O)N1",false,"cosing;cp_cat;efsa;reach_annex_iii;t3db;kemimarket;mzclouddb;stoffident;norman","ODHCTXKNWHHXJC-UHFFFAOYSA-N","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)","O=C1CCC(N1)C(=O)O","ODHCTXKNWHHXJC-VKHMYHEASA-N","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1","O=C1CC[C@H](N1)C(=O)O","C5H7N1O3",0,"129.042593094","130.049869546","152.031814174","147.076418652","128.035316642",188.05644601,-0.827,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"humectant = 3","flavorant = 1; humectant = 1; moisturising = 1","detected = 3; cosmetics = 2; drug = 2; human_metabolite = 2; personal_care = 2; colorant = 1; cream = 1; drug_ACToRUseDB = 1; facility = 1; flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1; hair = 1; personal_care_ACToRUseDB = 1; salon = 1","ACToR Assays and Lists = 8; ACToR UseDB = 3"]
["4554","4555","7-oxa-3-oxiranylbicyclo[4.1.0]heptane","4-Vinyl-1-cyclohexene dioxide","106-87-6",{"$error":"#N/A"},"C1CC2OC2CC1C3CO3;C1OC1C1CCC2OC2C1",false,"reach_annex_iii;cp_cat;dntscreen;kemimarket;nioshicsc;nioshnpg;oehha;tox21sl;toxcast","OECTYKWYRCHAKR-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2","C1OC1C1CCC2C(C1)O2","OECTYKWYRCHAKR-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2","C1OC1C1CCC2C(C1)O2","C8H12O2",0,"140.083729624","141.091006076","163.072950704","158.117555182","139.076453172",199.09758254,0.617,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"machines = 2; manufacturing = 2; adhesive = 1; industrial_manufacturing_ACToRUseDB = 1","SPIN NACE = 2; ACToR UseDB = 1; SPIN UC62 = 1"]
["39707",{"$error":"#N/A"},"7,12-dihydroxy-3-oxocholanic acid",{"$error":"#N/A"},"2304-89-4",{"$error":"#N/A"},"C[C@H](CCC(O)=O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",false,"cp_cat","OEKUSRBIIZNLHZ-UHFFFAOYSA-N","InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)","OC(=O)CCC(C1CCC2C1(C)C(O)CC1C2C(O)CC2C1(C)CCC(=O)C2)C","OEKUSRBIIZNLHZ-YXRVOZSUSA-N","InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16+,17+,18+,19-,20+,22+,23+,24-/m1/s1","OC(=O)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C","C24H38O5",0,"406.271924316","407.279200768","429.261145396","424.305749874","405.264647864",465.285777232,3.684,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4810",{"$error":"#N/A"},"acetohydrazide","Acetohydrazide;Monoacetyl hydrazine","1068-57-1",{"$error":"#N/A"},"CC(=O)NN",false,"kemimarket;reach_annex_iii;cp_cat","OFLXLNCGODUUOT-UHFFFAOYSA-N","InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)","CC(=O)NN","OFLXLNCGODUUOT-UHFFFAOYSA-N","InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)","CC(=O)NN","C2H6N2O1",0,"74.048012832","75.055289284","97.037233912","92.08183839","73.04073638",133.061865748,-1.288,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; manufacturing = 2; chemical = 1; industrial_manufacturing_ACToRUseDB = 1","SPIN NACE = 2; ACToR UseDB = 1; SPIN UC62 = 1"]
["138275",{"$error":"#N/A"},"Octyl 2-(2,4,5-trichlorophenoxy)propionate",{"$error":"#N/A"},"94043-00-2",{"$error":"#N/A"},"CCCCCCCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl",false,"reach_annex_iii","OFXFXKNVHYPBEB-UHFFFAOYSA-N","InChI=1S/C17H23Cl3O3/c1-3-4-5-6-7-8-9-22-17(21)12(2)23-16-11-14(19)13(18)10-15(16)20/h10-12H,3-9H2,1-2H3","CC(C(=O)OCCCCCCCC)Oc1cc(Cl)c(cc1Cl)Cl","OFXFXKNVHYPBEB-UHFFFAOYSA-N","InChI=1S/C17H23Cl3O3/c1-3-4-5-6-7-8-9-22-17(21)12(2)23-16-11-14(19)13(18)10-15(16)20/h10-12H,3-9H2,1-2H3","CC(C(=O)OCCCCCCCC)Oc1cc(Cl)c(cc1Cl)Cl","C17H23Cl3O3",0,"380.071277726","381.078554178","403.060498806","398.105103284","379.064001274",439.085130642,7.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65113",{"$error":"#N/A"},"L-methionyl-L-isoleucine","L-Methionyl-L-isoleucine","40883-17-8",{"$error":"#N/A"},"CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(O)=O",false,"kemimarket;reach_annex_iii","OGGRSJFVXREKOR-UHFFFAOYSA-N","InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)","CSCCC(C(=O)NC(C(CC)C)C(=O)O)N","OGGRSJFVXREKOR-CIUDSAMLSA-N","InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1","CSCC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)N","C11H22N2O3S1",0,"262.135113314","263.142389766","285.124334394","280.168938872","261.127836862",321.14896623,-0.931,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59117",{"$error":"#N/A"},"FENYRIPOL",{"$error":"#N/A"},"3607-24-7",{"$error":"#N/A"},"OC(CNc1ncccn1)c2ccccc2",false,"cp_cat","OHHIAWWXDMYFGP-UHFFFAOYSA-N","InChI=1S/C12H13N3O/c16-11(10-5-2-1-3-6-10)9-15-12-13-7-4-8-14-12/h1-8,11,16H,9H2,(H,13,14,15)","OC(c1ccccc1)CNc1ncccn1","OHHIAWWXDMYFGP-UHFFFAOYSA-N","InChI=1S/C12H13N3O/c16-11(10-5-2-1-3-6-10)9-15-12-13-7-4-8-14-12/h1-8,11,16H,9H2,(H,13,14,15)","OC(c1ccccc1)CNc1ncccn1","C12H13N3O1",0,"215.105862066","216.113138518","238.095083146","233.139687624","214.098585614",274.119714982,1.207,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93443",{"$error":"#N/A"},"Triethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium ethyl sulphate",{"$error":"#N/A"},"63101-12-2",{"$error":"#N/A"},"CCO[S]([O-])(=O)=O.CC[N+](CC)(CC)CCOC(=O)C(C)=C",true,"reach_annex_iii","OHMOZMAYJFFKLW-UHFFFAOYSA-N","InChI=1S/C12H24NO2/c1-6-13(7-2,8-3)9-10-15-12(14)11(4)5/h4,6-10H2,1-3,5H3/q+1","CC[N+](CCOC(=O)C(=C)C)(CC)CC","OHMOZMAYJFFKLW-UHFFFAOYSA-N","InChI=1S/C12H24NO2/c1-6-13(7-2,8-3)9-10-15-12(14)11(4)5/h4,6-10H2,1-3,5H3/q+1","CC[N+](CCOC(=O)C(=C)C)(CC)CC","C12H24N1O2",1,"214.180704018","215.18798047","237.169925098","232.214529576","213.173427566",273.194556934,1.645,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77383",{"$error":"#N/A"},"2,6-dichlorocinnamic acid",{"$error":"#N/A"},"5345-89-1",{"$error":"#N/A"},"OC(=O)/C=C/c1c(Cl)cccc1Cl",false,"reach_annex_iii","OIPVGRCXMFBNAN-UHFFFAOYSA-N","InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)","OC(=O)C=Cc1c(Cl)cccc1Cl","OIPVGRCXMFBNAN-SNAWJCMRSA-N","InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+","OC(=O)/C=C/c1c(Cl)cccc1Cl","C9H6Cl2O2",0,"215.974484852","216.981761304","238.963705932","234.00831041","214.9672084",274.988337768,3.153,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28600","28601","Benzothiazole, 2,2'-(azodi-4,1-phenylene)bis[6-methyl-","2,2'-(azodi-p-phenylene)bis(6-methylbenzothiazole)","17205-68-4",{"$error":"#N/A"},"CC1=CC=C2N=C(SC2=C1)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)C1=NC2=CC=C(C)C=C2S1;Cc1ccc2nc(sc2c1)c3ccc(cc3)N=Nc4ccc(cc4)c5sc6cc(C)ccc6n5",false,"kemimarket;reach_annex_iii","OIWUWXCWLGMXKH-UHFFFAOYSA-N","InChI=1S/C28H20N4S2/c1-17-3-13-23-25(15-17)33-27(29-23)19-5-9-21(10-6-19)31-32-22-11-7-20(8-12-22)28-30-24-14-4-18(2)16-26(24)34-28/h3-16H,1-2H3","Cc1ccc2c(c1)sc(n2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C","OIWUWXCWLGMXKH-UHFFFAOYSA-N","InChI=1S/C28H20N4S2/c1-17-3-13-23-25(15-17)33-27(29-23)19-5-9-21(10-6-19)31-32-22-11-7-20(8-12-22)28-30-24-14-4-18(2)16-26(24)34-28/h3-16H,1-2H3","Cc1ccc2c(c1)sc(n2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C","C28H20N4S2",0,"476.11293814","477.120214592","499.10215922","494.146763698","475.105661688",535.126791056,7.978,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77147","77148","Butyl 5-sulphamoyl-o-anisate",{"$error":"#N/A"},"53371-99-6",{"$error":"#N/A"},"CCCCOC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O;CCCCOC(=O)c1cc(ccc1OC)[S](N)(=O)=O",false,"kemimarket;reach_annex_iii","OJHOGRODYNCEGX-UHFFFAOYSA-N","InChI=1S/C12H17NO5S/c1-3-4-7-18-12(14)10-8-9(19(13,15)16)5-6-11(10)17-2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,15,16)","CCCCOC(=O)c1cc(ccc1OC)S(=O)(=O)N","OJHOGRODYNCEGX-UHFFFAOYSA-N","InChI=1S/C12H17NO5S/c1-3-4-7-18-12(14)10-8-9(19(13,15)16)5-6-11(10)17-2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,15,16)","CCCCOC(=O)c1cc(ccc1OC)S(=O)(=O)N","C12H17N1O5S1",0,"287.082743384","288.090019836","310.071964464","305.116568942","286.075466932",346.0965963,1.682,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82233",{"$error":"#N/A"},"Melengestrol","melengestrol","5633-18-1",{"$error":"#N/A"},"CC(=O)[C@@]1(O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",false,"kemimarket","OKHAOBQKCCIRLO-UHFFFAOYSA-N","InChI=1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3","O=C1CCC2(C(=C1)C(=CC1C2CCC2(C1CC(=C)C2(O)C(=O)C)C)C)C","OKHAOBQKCCIRLO-IBVJIVQJSA-N","InChI=1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20+,21-,22+,23+/m1/s1","O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)[C@]2(O)C(=O)C)C)C)C","C23H30O3",0,"354.21949482","355.226771272","377.2087159","372.253320378","353.212218368",413.233347736,3.055,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["27308",{"$error":"#N/A"},"1,2-Cyclohexanedicarboxylic acid, diisononyl ester","1,2-Cyclohexandicarbonsäurediisononylester (Hexamoll DINCH Hauptkomponente);DINCH;[Name confidential or not available]","166412-78-8",{"$error":"#N/A"},"CC(C)CCCCCCC1(CCCCC1(CCCCCCC(C)C)C(=O)[O-])C(=O)[O-]",false,"efsa","OLAQBFHDYFMSAJ-UHFFFAOYSA-N","InChI=1S/C26H48O4/c1-21(2)15-9-5-7-11-17-25(23(27)28)19-13-14-20-26(25,24(29)30)18-12-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3,(H,27,28)(H,29,30)","CC(CCCCCCC1(CCCCC1(CCCCCCC(C)C)C(=O)O)C(=O)O)C","OLAQBFHDYFMSAJ-UHFFFAOYSA-N","InChI=1S/C26H48O4/c1-21(2)15-9-5-7-11-17-25(23(27)28)19-13-14-20-26(25,24(29)30)18-12-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3,(H,27,28)(H,29,30)","CC(CCCCCCC1(CCCCC1(CCCCCCC(C)C)C(=O)O)C(=O)O)C","C26H48O4",0,"424.355260016","425.362536468","447.344481096","442.389085574","423.347983564",483.369112932,10.058,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["12469",{"$error":"#N/A"},"1,3-PROPANEDIOL, 2-(HYDROXYMETHYL)-2-NITRO","Nitromethylidynetrimethanol;TRIS-HYDROXYMETHYLNITROMETHANE ;2-(Hydroxymethyl)-2-nitro-1,3-propanediol","126-11-4",{"$error":"#N/A"},"OCC(CO)(CO)[N+]([O-])=O",false,"dntscreen;eucosmetics;kemimarket;stoffident;tox21sl;toxcast;norman;cosing;reach_annex_iii;cp_cat","OLQJQHSAWMFDJE-UHFFFAOYSA-N","InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2","OCC([N+](=O)[O-])(CO)CO","OLQJQHSAWMFDJE-UHFFFAOYSA-N","InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2","OCC([N+](=O)[O-])(CO)CO","C4H9N1O5",0,"151.048072398","152.05534885","174.037293478","169.081897956","150.040795946",210.061925314,-2.155,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antimicrobial = 1","antimicrobial = 1","pesticide = 23; manufacturing = 9; paint = 9; active_ingredient = 5; cleaning_washing = 4; antimicrobial = 3; chemical = 3; printing = 3; adhesive = 2; biocide = 2; colorant = 2; drug = 2; food = 2; industrial = 2; paper = 2; water_based = 2; antimicrobial_ACToRUseDB = 1; binding = 1; construction = 1; drug_ACToRUseDB = 1; export = 1; fluid_property_modulator = 1; industrial_manufacturing_ACToRUseDB = 1; ink = 1; pesticide_ACToRUseDB = 1; photographic = 1; preservatives = 1; raw_material = 1","ACToR Assays and Lists = 26; SPIN Industrial sector = 9; SPIN detpcat = 7; SPIN UC62 = 7; SPIN NACE = 5; ACToR UseDB = 4; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["1578",{"$error":"#N/A"},"1,1,3-Trimethoxy-butane",{"$error":"#N/A"},"10138-89-3",{"$error":"#N/A"},"COC(C)CC(OC)OC",false,"cp_cat","OMAKZNALRADTRX-UHFFFAOYSA-N","InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3","COC(CC(OC)OC)C","OMAKZNALRADTRX-UHFFFAOYSA-N","InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3","COC(CC(OC)OC)C","C7H16O3",0,"148.109944372","149.117220824","171.099165452","166.14376993","147.10266792",207.123797288,0.632,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76150","76151","Benzoic acid, 3,4-dinitro-","3,4-Dinitrobenzoesäure;3,4-dinitrobenzoic acid","528-45-0",{"$error":"#N/A"},"OC(=O)C1=CC(=C(C=C1)[N+]([O-])=O)[N+]([O-])=O;OC(=O)c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O",false,"kemimarket;stoffident;norman;reach_annex_iii","OMVRRHJJQILIJX-UHFFFAOYSA-N","InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)","[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O","OMVRRHJJQILIJX-UHFFFAOYSA-N","InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)","[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O","C7H4N2O6",0,"212.006935868","213.01421232","234.996156948","230.040761426","210.999659416",271.020788784,1.421,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124256","124257","4-Chloro-3-oxo-N-(o-tolyl)butyramide","4-chloro-3-oxo-N-(o-tolyl)butyramide","84030-14-8",{"$error":"#N/A"},"CC1=CC=CC=C1NC(=O)CC(=O)CCl;Cc1ccccc1NC(=O)CC(=O)CCl",false,"kemimarket;reach_annex_iii","ONEXMWICVGEHEE-UHFFFAOYSA-N","InChI=1S/C11H12ClNO2/c1-8-4-2-3-5-10(8)13-11(15)6-9(14)7-12/h2-5H,6-7H2,1H3,(H,13,15)","ClCC(=O)CC(=O)Nc1ccccc1C","ONEXMWICVGEHEE-UHFFFAOYSA-N","InChI=1S/C11H12ClNO2/c1-8-4-2-3-5-10(8)13-11(15)6-9(14)7-12/h2-5H,6-7H2,1H3,(H,13,15)","ClCC(=O)CC(=O)Nc1ccccc1C","C11H12Cl1N1O2",0,"225.055656344","226.062932796","248.044877424","243.089481902","224.048379892",284.06950926,2.214,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["38443","38444","Estriol tripropionate","Estra-1,3,5(10)-triene-3,16a,17ß-triol tripropionate","2236-31-9",{"$error":"#N/A"},"CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C(C=CC(OC(=O)CC)=C4)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC;CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC",false,"kemimarket;reach_annex_iii","ONMZMZJEZHMWQL-UHFFFAOYSA-N","InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3","CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2OC(=O)CC)OC(=O)CC)C","ONMZMZJEZHMWQL-REUUDLSRSA-N","InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1","CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2OC(=O)CC)OC(=O)CC)C","C27H36O6",0,"456.251188872","457.258465324","479.240409952","474.28501443","455.24391242",515.265041788,5.632,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69561",{"$error":"#N/A"},"Norbuprenorphine, 6-glucuronide",{"$error":"#N/A"},"469887-29-4",{"$error":"#N/A"},"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC5OC(C(O)C(O)C5O)C(O)=O)c5OC2C3(CCN1)c45",false,"norman","OOLGGESLZHGXGC-UHFFFAOYSA-N","InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)","COC12CCC3(CC1C(C(C)(C)C)(O)C)C14C2Oc2c4c(CC3NCC1)ccc2OC1OC(C(=O)O)C(C(C1O)O)O","OOLGGESLZHGXGC-UHFFFAOYSA-N","InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)","COC12CCC3(CC1C(C(C)(C)C)(O)C)C14C2Oc2c4c(CC3NCC1)ccc2OC1OC(C(=O)O)C(C(C1O)O)O","C31H43N1O10",0,"589.288696586","590.295973038","612.277917666","607.322522144","588.281420134",648.302549502,1.439,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4214","72434;90158","(R)-3-(hexadecyloxy)propane-1,2-diol","(S)-3-(hexadecyloxy)propane-1,2-diol;CETYL GLYCERYL ETHER;(+/-)-3-(hexadecyloxy)propane-1,2-diol;(±)-3-(hexadecyloxy)propane-1,2-diol","10550-58-0","506-03-6;6145-69-3","CCCCCCCCCCCCCCCCOCC(O)CO",false,"reach_annex_iii;cp_cat;norman;cosing","OOWQBDFWEXAXPB-UHFFFAOYSA-N","InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3","CCCCCCCCCCCCCCCCOCC(CO)O","OOWQBDFWEXAXPB-UHFFFAOYSA-N","InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3","CCCCCCCCCCCCCCCCOCC(CO)O","C19H40O3",0,"316.29774514","317.305021592","339.28696622","334.331570698","315.290468688",375.311598056,6.817,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29898","29899","2H-1-Benzopyran-7-amine, 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-imino-","[Name confidential or not available]","17754-91-5",{"$error":"#N/A"},"CCN(CC)C1=CC=C2C=C(C3=NC4=CC=CC=C4N3)C(=N)OC2=C1;CCN(CC)c1ccc2C=C(C(=N)Oc2c1)c3[nH]c4ccccc4n3",false,"kemimarket;reach_annex_iii","OPJVECATCLMTEH-UHFFFAOYSA-N","InChI=1S/C20H20N4O/c1-3-24(4-2)14-10-9-13-11-15(19(21)25-18(13)12-14)20-22-16-7-5-6-8-17(16)23-20/h5-12,21H,3-4H2,1-2H3,(H,22,23)","CCN(c1ccc2c(c1)oc(=N)c(c2)c1nc2c([nH]1)cccc2)CC","OPJVECATCLMTEH-UHFFFAOYSA-N","InChI=1S/C20H20N4O/c1-3-24(4-2)14-10-9-13-11-15(19(21)25-18(13)12-14)20-22-16-7-5-6-8-17(16)23-20/h5-12,21H,3-4H2,1-2H3,(H,22,23)","CCN(c1ccc2c(c1)oc(=N)c(c2)c1nc2c([nH]1)cccc2)CC","C20H20N4O1",0,"332.1637113","333.170987752","355.15293238","350.197536858","331.156434848",391.177564216,5.359,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11943","11944;60191","Acetamidinium chloride","Ethanimidamide, monohydrochloride;Acetamidine monoacetate","124-42-5","36896-17-0","[H+].[Cl-].CC(N)=N;Cl.CC(N)=N;CC(N)=N.CC(O)=O",false,"reach_annex_iii;kemimarket","OQLZINXFSUDMHM-UHFFFAOYSA-N","InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)","CC(=N)N","OQLZINXFSUDMHM-UHFFFAOYSA-N","InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)","CC(=N)N","C2H6N2",0,"58.053098212","59.060374664","81.042319292","76.08692377","57.04582176",117.066951128,-0.085,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89748","89749;89750","(3RS,4RS","3RS,4SR)-3-chloro-4-chloromethyl-1-(alpha,alpha,alpha-trifluoro-m-tolyl)-2-pyrrolidone;Flurochloridone;3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one","61213-25-0",{"$error":"#N/A"},"FC(F)(F)C1=CC=CC(=C1)N1CC(CCl)C(Cl)C1=O;FC(F)(F)c1cccc(c1)N1CC(CCl)C(Cl)C1=O;FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O",false,"frenchlist;kemimarket;stoffident;norman;reach_annex_iii;cp_cat","OQZCSNDVOWYALR-UHFFFAOYSA-N","InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2","ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F","OQZCSNDVOWYALR-UHFFFAOYSA-N","InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2","ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F","C12H10Cl2F3N1O1",0,"311.00915397","312.016430422","333.99837505","329.042979528","310.001877518",370.023006886,3.237,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 8; food_residue = 2; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 10; ACToR UseDB = 1"]
["113884","113885","7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one","7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one                        ;1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one","73942-87-7",{"$error":"#N/A"},"COC1=C(OC)C=C2C=CNC(=O)CC2=C1;COc1cc2CC(=O)NC=Cc2cc1OC",false,"kemimarket;kwrsjerps;norman","ORWUOIKQQRFRGK-UHFFFAOYSA-N","InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h4-6H,3,7H2,1-2H3","COc1cc2CC(=O)N=CCc2cc1OC","ORWUOIKQQRFRGK-UHFFFAOYSA-N","InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h4-6H,3,7H2,1-2H3","COc1cc2CC(=O)N=CCc2cc1OC","C12H13N1O3",0,"219.089543286","220.096819738","242.078764366","237.123368844","218.082266834",278.103396202,1.25,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82538",{"$error":"#N/A"},"chlordene, beta-",{"$error":"#N/A"},"56534-03-3",{"$error":"#N/A"},"ClC1[C@H]2C[C@H]3C1C(Cl)(C(=C2Cl)Cl)C(=C3Cl)Cl",false,"cp_cat","OSFPUJNCRLXHDW-UHFFFAOYSA-N","InChI=1S/C10H6Cl6/c11-5-3-1-2-4(5)10(16,8(14)6(2)12)9(15)7(3)13/h2-5H,1H2","ClC1=C(Cl)C2(C3C1CC(C3Cl)C(=C2Cl)Cl)Cl","OSFPUJNCRLXHDW-VPQDZJFTSA-N","InChI=1S/C10H6Cl6/c11-5-3-1-2-4(5)10(16,8(14)6(2)12)9(15)7(3)13/h2-5H,1H2/t2-,3+,4?,5?,10?/m0/s1","ClC1=C(Cl)C2(C3[C@@H]1C[C@H](C3Cl)C(=C2Cl)Cl)Cl","C10H6Cl6",0,"335.860066452","336.867342904","358.849287532","353.89389201","334.85279",394.873919368,3.685,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11018","11019","m-Cresyl acetate","m-tolyl acetate;M-CRESYL ACETATE;3-Methylphenyl Acetate.","122-46-3",{"$error":"#N/A"},"CC(=O)OC1=CC=CC(C)=C1;CC(=O)Oc1cccc(C)c1",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii","OTGAHJPFNKQGAE-UHFFFAOYSA-N","InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3","CC(=O)Oc1cccc(c1)C","OTGAHJPFNKQGAE-UHFFFAOYSA-N","InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3","CC(=O)Oc1cccc(c1)C","C9H10O2",0,"150.06807956","151.075356012","173.05730064","168.101905118","149.060803108",209.081932476,2.244,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["30471","30472","4,5-Diphenyl-2H-imidazol-2-one","4,5-diphenyl-2H-imidazol-2-one","18054-62-1",{"$error":"#N/A"},"O=C1N=C(C(=N1)C1=CC=CC=C1)C1=CC=CC=C1;O=C1N=C(c2ccccc2)C(=N1)c3ccccc3",false,"kemimarket;reach_annex_iii","OTLLZASEKLGFMH-UHFFFAOYSA-N","InChI=1S/C15H10N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H","O=C1N=C(C(=N1)c1ccccc1)c1ccccc1","OTLLZASEKLGFMH-UHFFFAOYSA-N","InChI=1S/C15H10N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H","O=C1N=C(C(=N1)c1ccccc1)c1ccccc1","C15H10N2O1",0,"234.07931296","235.086589412","257.06853404","252.113138518","233.072036508",293.093165876,3.43,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133497","133498","Cholest-5-ene, 3-chloro-, (3.beta.)-","3-?-chlorocholest-5-ene;CHOLESTERYL CHLORIDE;3-ß-chlorocholest-5-ene","910-31-6",{"$error":"#N/A"},"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C;CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C",false,"eucosmetics;norman;cosing;reach_annex_iii;cp_cat","OTVRYZXVVMZHHW-UHFFFAOYSA-N","InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3","CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)Cl)C)C","OTVRYZXVVMZHHW-DPAQBDIFSA-N","InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1","CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)Cl)C)C","C27H45Cl1",0,"404.32097915","405.328255602","427.31020023","422.354804708","403.313702698",463.334832066,11.829,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"skin conditioner = 1","skinconditioning = 1","cosmetics = 1; hair_dye = 1; personal_care = 1","Retail Product Categories/Walmart = 1"]
["21564","21565;87731;87732;87733;87735","Glatiramer Acetate","Glatiramer acetate;L-Tyrosine;L-Tyrosin;Tyrosine","147245-92-9","60-18-4","C[C@H](N)C(O)=O.CC(O)=O.NCCCC[C@H](N)C(O)=O.N[C@@H](CCC(O)=O)C(O)=O.N[C@@H](Cc1ccc(O)cc1)C(O)=O;CC(O)=O.C[C@H](N)C(O)=O.NCCCC[C@H](N)C(O)=O.N[C@@H](CCC(O)=O)C(O)=O.N[C@@H](CC1=CC=C(O)C=C1)C(O)=O;[H][C@](N)(CC1=CC=C(O)C=C1)C(O)=O;N[C@@H](CC1=CC=C(O)C=C1)C(O)=O;N[C@@H](Cc1ccc(O)cc1)C(O)=O;Oc1ccc(C[C@H](N)C(O)=O)cc1",true,"cp_cat;swisspharma;t3db;mzclouddb;stoffident;tox21sl;norman;efsa","OUYCCCASQSFEME-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)","OC(=O)C(Cc1ccc(cc1)O)N","OUYCCCASQSFEME-QMMMGPOBSA-N","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","OC(=O)[C@H](Cc1ccc(cc1)O)N","C9H11N1O3",0,"181.073893222","182.081169674","204.063114302","199.10771878","180.06661677",240.087746138,-1.785,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"hair conditioner = 5","antistatic = 1; flavorant = 1; hairconditioning = 1; masking = 1; skinconditioning = 1","drug = 9; cigarettes = 2; dietary_supplement = 2; food_additive = 2; food_contact = 2; human_metabolite = 2; consumer_use_ACToRUseDB = 1; drug_ACToRUseDB = 1; essential_amino_acid = 1; flavor = 1; food_additive_ACToRUseDB = 1; health = 1; inactive_ingredient = 1; personal_care = 1","ACToR Assays and Lists = 15; ACToR UseDB = 3; Drugbank = 3"]
["67017","67018","2-Butylbenzofuran","2-butylbenzofuran","4265-27-4",{"$error":"#N/A"},"CCCCC1=CC2=CC=CC=C2O1;CCCCc1oc2ccccc2c1",false,"kemimarket;reach_annex_iii","OVJKFJDEVKABNF-UHFFFAOYSA-N","InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3","CCCCc1cc2c(o1)cccc2","OVJKFJDEVKABNF-UHFFFAOYSA-N","InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3","CCCCc1cc2c(o1)cccc2","C12H14O1",0,"174.104465068","175.11174152","197.093686148","192.138290626","173.097188616",233.118317984,3.692,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123522",{"$error":"#N/A"},"a-cyclopropyl-2,4-dimethylbenzyl alcohol",{"$error":"#N/A"},"83833-29-8",{"$error":"#N/A"},"Cc1ccc(C(O)C2CC2)c(C)c1",false,"reach_annex_iii","OWFYESAAHVXGKO-UHFFFAOYSA-N","InChI=1S/C12H16O/c1-8-3-6-11(9(2)7-8)12(13)10-4-5-10/h3,6-7,10,12-13H,4-5H2,1-2H3","Cc1ccc(c(c1)C)C(C1CC1)O","OWFYESAAHVXGKO-UHFFFAOYSA-N","InChI=1S/C12H16O/c1-8-3-6-11(9(2)7-8)12(13)10-4-5-10/h3,6-7,10,12-13H,4-5H2,1-2H3","Cc1ccc(c(c1)C)C(C1CC1)O","C12H16O1",0,"176.120115132","177.127391584","199.109336212","194.15394069","175.11283868",235.133968048,2.926,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108195",{"$error":"#N/A"},"1,3-Propanediol, 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)-","BIS-HYDROXYETHYL TROMETHAMINE;2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol","6976-37-0",{"$error":"#N/A"},"OCCN(CCO)C(CO)(CO)CO",false,"kemimarket;cosing;reach_annex_iii","OWMVSZAMULFTJU-UHFFFAOYSA-N","InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2","OCCN(C(CO)(CO)CO)CCO","OWMVSZAMULFTJU-UHFFFAOYSA-N","InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2","OCCN(C(CO)(CO)CO)CCO","C8H19N1O5",0,"209.126322718","210.13359917","232.115543798","227.160148276","208.119046266",268.140175634,-3.451,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"buffer = 1","buffering = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["60777",{"$error":"#N/A"},"decloxazine",{"$error":"#N/A"},"3733-63-9",{"$error":"#N/A"},"[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccccc3",false,"cp_cat","OXBBIHZWNDPBMQ-UHFFFAOYSA-N","InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2","OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccccc1","OXBBIHZWNDPBMQ-UHFFFAOYSA-N","InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2","OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccccc1","C21H28N2O2",0,"340.215078156","341.222354608","363.204299236","358.248903714","339.207801704",399.228931072,2.092,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["77137","77138","(3-nitrophenyl)phosphonic acid","Phosphonic acid, (3-nitrophenyl)-","5337-19-9",{"$error":"#N/A"},"O[P](O)(=O)c1cccc(c1)[N+]([O-])=O;OP(O)(=O)C1=CC=CC(=C1)[N+]([O-])=O",false,"reach_annex_iii;kemimarket","OXWXINKWKITCIH-UHFFFAOYSA-N","InChI=1S/C6H6NO5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H2,10,11,12)","[O-][N+](=O)c1cccc(c1)P(=O)(O)O","OXWXINKWKITCIH-UHFFFAOYSA-N","InChI=1S/C6H6NO5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H2,10,11,12)","[O-][N+](=O)c1cccc(c1)P(=O)(O)O","C6H6N1O5P1",0,"202.998358792","204.005635244","225.987579872","221.03218435","201.99108234",262.012211708,0.0929999999999998,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8841","61037;61038;61039;88162;88163;103383;103384;108901;108902","1-Heptanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-, lithium salt","1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulphonic acid;Perfluoroheptanesulfonic acid;Perfluoroheptanesulfonate;Potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulphonate;1-Heptanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-, potassium salt;Ammonium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulphonate;1-Heptanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-, ammonium salt;POLYFLGSID_880946;Bis(2-hydroxyethyl)ammonium pentadecafluoroheptane-1-sulphonate","117806-54-9","375-92-8;60270-55-5;68259-07-4;70225-15-9","[Li+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;O=[S](=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;[K+].[O-][S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;[K+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;N.O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;N.OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;[H]N(CCO)CCO.OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;OCCNCCO.O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"pfastrier;sfishfluoro;reach_annex_iii;norman;nistsrm2585;stoffident;kemimarket","OYGQVDSRYXATEL-UHFFFAOYSA-N","InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)","FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F","OYGQVDSRYXATEL-UHFFFAOYSA-N","InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)","FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F","C7H1F15O3S1",0,"449.940687622","450.947964074","472.929908702","467.97451318","448.93341117",508.954540538,5.451,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110568",{"$error":"#N/A"},"2-bromopropionyl chloride",{"$error":"#N/A"},"7148-74-5",{"$error":"#N/A"},"CC(Br)C(Cl)=O",false,"reach_annex_iii","OZGMODDEIHYPRY-UHFFFAOYSA-N","InChI=1S/C3H4BrClO/c1-2(4)3(5)6/h2H,1H3","CC(C(=O)Cl)Br","OZGMODDEIHYPRY-UHFFFAOYSA-N","InChI=1S/C3H4BrClO/c1-2(4)3(5)6/h2H,1H3","CC(C(=O)Cl)Br","C3H4Br1Cl1O1",0,"169.913405358","170.92068181","192.902626438","187.947230916","168.906128906",228.927258274,1.449,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74360",{"$error":"#N/A"},"1,1'-(4-iodobutylidene)bis[4-fluorobenzene]",{"$error":"#N/A"},"51787-79-2",{"$error":"#N/A"},"Fc1ccc(cc1)C(CCCI)c2ccc(F)cc2",false,"reach_annex_iii","OZMORHVDUHRQLL-UHFFFAOYSA-N","InChI=1S/C16H15F2I/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13/h3-10,16H,1-2,11H2","ICCCC(c1ccc(cc1)F)c1ccc(cc1)F","OZMORHVDUHRQLL-UHFFFAOYSA-N","InChI=1S/C16H15F2I/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13/h3-10,16H,1-2,11H2","ICCCC(c1ccc(cc1)F)c1ccc(cc1)F","C16H15F2I1",0,"372.01865488","373.025931332","395.00787596","390.052480438","371.011378428",431.032507796,6.12,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121270",{"$error":"#N/A"},"2,4-dihydroxy-2,4-dimethyl-6-oxopiperidine-3-carboxamide",{"$error":"#N/A"},"81124-62-1",{"$error":"#N/A"},"CC1(O)CC(=O)NC(C)(O)C1C(N)=O",false,"reach_annex_iii","OZXMSSBJQZYMRO-UHFFFAOYSA-N","InChI=1S/C8H14N2O4/c1-7(13)3-4(11)10-8(2,14)5(7)6(9)12/h5,13-14H,3H2,1-2H3,(H2,9,12)(H,10,11)","O=C1CC(C)(O)C(C(N1)(C)O)C(=O)N","OZXMSSBJQZYMRO-UHFFFAOYSA-N","InChI=1S/C8H14N2O4/c1-7(13)3-4(11)10-8(2,14)5(7)6(9)12/h5,13-14H,3H2,1-2H3,(H2,9,12)(H,10,11)","O=C1CC(C)(O)C(C(N1)(C)O)C(=O)N","C8H14N2O4",0,"202.095356948","203.1026334","225.084578028","220.129182506","201.088080496",261.109209864,-0.216,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["134884",{"$error":"#N/A"},"FLUORODOPA 18F",{"$error":"#N/A"},"92812-82-3",{"$error":"#N/A"},"N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O",false,"cp_cat","PAXWQORCRCBOCU-LMANFOLPSA-N","InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/i10-1","OC(=O)C(Cc1cc(O)c(cc1[18F])O)N","PAXWQORCRCBOCU-RPDRGXCHSA-N","InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1","OC(=O)[C@H](Cc1cc(O)c(cc1[18F])O)N","C9H10F1N1O4",0,"215.05938601","216.066662462","238.04860709","233.093211568","214.052109558",274.073238926,-1.869,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["141578",{"$error":"#N/A"},"atrial natriuretic factor prohormone (102-126)",{"$error":"#N/A"},"95896-08-5",{"$error":"#N/A"},"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O",false,"cp_cat","PBSXKCQOTWYLMQ-UHFFFAOYSA-N","InChI=1S/C112H177N39O35S3/c1-7-56(4)88(151-98(175)65(25-17-36-127-112(122)123)139-101(178)72(43-87(164)165)144-97(174)67(32-37-189-6)140-94(171)63(23-15-34-125-110(118)119)134-84(161)45-128-82(159)44-129-92(169)69(39-58-18-10-8-11-19-58)141-106(183)79(54-188)150-104(181)77(52-155)149-103(180)75(50-153)146-90(167)62(113)22-14-33-124-109(116)117)107(184)132-46-83(160)133-57(5)89(166)137-66(30-31-80(114)157)96(173)147-74(49-152)93(170)131-47-85(162)135-68(38-55(2)3)91(168)130-48-86(163)136-78(53-187)105(182)143-71(42-81(115)158)100(177)148-76(51-154)102(179)142-70(40-59-20-12-9-13-21-59)99(176)138-64(24-16-35-126-111(120)121)95(172)145-73(108(185)186)41-60-26-28-61(156)29-27-60/h8-13,18-21,26-29,55-57,62-79,88,152-156,187-188H,7,14-17,22-25,30-54,113H2,1-6H3,(H2,114,157)(H2,115,158)(H,128,159)(H,129,169)(H,130,168)(H,131,170)(H,132,184)(H,133,160)(H,134,161)(H,135,162)(H,136,163)(H,137,166)(H,138,176)(H,139,178)(H,140,171)(H,141,183)(H,142,179)(H,143,182)(H,144,174)(H,145,172)(H,146,167)(H,147,173)(H,148,177)(H,149,180)(H,150,181)(H,151,175)(H,164,165)(H,185,186)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)(H4,122,123,127)","CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)CS)CC(C)C)CO)CCC(=O)N)C)C(CC)C)CCCNC(=N)N)CC(=O)O)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)CO)CO)CS)Cc1ccccc1)CCCNC(=N)N","PBSXKCQOTWYLMQ-LWECRCKRSA-N","InChI=1S/C112H177N39O35S3/c1-7-56(4)88(151-98(175)65(25-17-36-127-112(122)123)139-101(178)72(43-87(164)165)144-97(174)67(32-37-189-6)140-94(171)63(23-15-34-125-110(118)119)134-84(161)45-128-82(159)44-129-92(169)69(39-58-18-10-8-11-19-58)141-106(183)79(54-188)150-104(181)77(52-155)149-103(180)75(50-153)146-90(167)62(113)22-14-33-124-109(116)117)107(184)132-46-83(160)133-57(5)89(166)137-66(30-31-80(114)157)96(173)147-74(49-152)93(170)131-47-85(162)135-68(38-55(2)3)91(168)130-48-86(163)136-78(53-187)105(182)143-71(42-81(115)158)100(177)148-76(51-154)102(179)142-70(40-59-20-12-9-13-21-59)99(176)138-64(24-16-35-126-111(120)121)95(172)145-73(108(185)186)41-60-26-28-61(156)29-27-60/h8-13,18-21,26-29,55-57,62-79,88,152-156,187-188H,7,14-17,22-25,30-54,113H2,1-6H3,(H2,114,157)(H2,115,158)(H,128,159)(H,129,169)(H,130,168)(H,131,170)(H,132,184)(H,133,160)(H,134,161)(H,135,162)(H,136,163)(H,137,166)(H,138,176)(H,139,178)(H,140,171)(H,141,183)(H,142,179)(H,143,182)(H,144,174)(H,145,172)(H,146,167)(H,147,173)(H,148,177)(H,149,180)(H,150,181)(H,151,175)(H,164,165)(H,185,186)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)(H4,122,123,127)/t56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-/m0/s1","CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)CS)CC(C)C)CO)CCC(=O)N)C)[C@H](CC)C)CCCNC(=N)N)CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CO)CO)CS)Cc1ccccc1)CCCNC(=N)N","C112H177N39O35S3",0,"2724.243140944","2725.250417396","2747.232362024","2742.276966502","2723.235864492",2783.25699386,-13.32,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41307",{"$error":"#N/A"},"Bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (2E)-but-2-enedioate",{"$error":"#N/A"},"24120-18-1",{"$error":"#N/A"},"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)\\C=C\\C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"sfishfluoro","PCINQRFLHHIVBS-UHFFFAOYSA-N","InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2","O=C(C=CC(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","PCINQRFLHHIVBS-OWOJBTEDSA-N","InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2/b2-1+","O=C(/C=C/C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C20H6F30O4",0,"879.978704672","880.985981124","902.967925752","898.01253023","878.97142822",938.992557588,13.648,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36329","36330","Ethyl N-[3-amino-4-(methylamino)benzoyl]-N-pyridin-2-yl-beta-alaninate","ß-Alanine, N-[3-amino-4-(methylamino)benzoyl]-N-2-pyridinyl-, ethyl ester","212322-56-0",{"$error":"#N/A"},"CCOC(=O)CCN(C(=O)C1=CC(N)=C(NC)C=C1)C1=CC=CC=N1;CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1",false,"stoffident;norman","PCPATNZTKBOKOY-UHFFFAOYSA-N","InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3","CCOC(=O)CCN(C(=O)c1ccc(c(c1)N)NC)c1ccccn1","PCPATNZTKBOKOY-UHFFFAOYSA-N","InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3","CCOC(=O)CCN(C(=O)c1ccc(c(c1)N)NC)c1ccccn1","C18H22N4O3",0,"342.169190604","343.176467056","365.158411684","360.203016162","341.161914152",401.18304352,1.724,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69897","69898","Longifolene","[1S-(1a,3aß,4a,8aß)]-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene;[1S-(1?,3a?,4?,8a?)]-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene;LONGIFOLENE;(1S-(1a,3aß,4a,8aß))-Decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene.","475-20-7",{"$error":"#N/A"},"[H][C@@]13C([C@]2(C)[C@@](CC3)([H])[C@H]1[C@](C)(C)CCC2)=C;C[C@]12CCCC(C)(C)[C@H]3[C@H](CC[C@@H]13)C2=C",false,"efsa;eucosmetics;kemimarket;nemilist","PDSNLYSELAIEBU-UHFFFAOYSA-N","InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3","C=C1C2CCC3C1(C)CCCC(C23)(C)C","PDSNLYSELAIEBU-GUIRCDHDSA-N","InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1","C=C1[C@H]2CC[C@H]3[C@]1(C)CCCC([C@@H]23)(C)C","C15H24",0,"204.187800768","205.19507722","227.177021848","222.221626326","203.180524316",263.201653684,6.444,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"masking agent = 4","flavorant = 1; fragrance = 1; masking = 1; skinconditioning = 1","cleaning_washing = 4; fragrance = 3; child_use = 2; consumer_use = 2; detected = 2; consumer_use_ACToRUseDB = 1; flavor = 1; food_additive = 1; food_additive_ACToRUseDB = 1; fragrance_ACToRUseDB = 1; manufacturing = 1; toys = 1","ACToR Assays and Lists = 5; ACToR UseDB = 3; SPIN detpcat = 2; SPIN UC62 = 2"]
["142431",{"$error":"#N/A"},"2-ethyl-2-[[2-[(hydroxymethoxy)methyl]-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol",{"$error":"#N/A"},"97416-99-4",{"$error":"#N/A"},"CCC(CO)(CO)COCC(CC)(CO)COCO",false,"reach_annex_iii","PEEHVRSXZAMXJF-UHFFFAOYSA-N","InChI=1S/C13H28O6/c1-3-12(5-14,6-15)8-18-9-13(4-2,7-16)10-19-11-17/h14-17H,3-11H2,1-2H3","OCOCC(COCC(CO)(CO)CC)(CO)CC","PEEHVRSXZAMXJF-UHFFFAOYSA-N","InChI=1S/C13H28O6/c1-3-12(5-14,6-15)8-18-9-13(4-2,7-16)10-19-11-17/h14-17H,3-11H2,1-2H3","OCOCC(COCC(CO)(CO)CC)(CO)CC","C13H28O6",0,"280.188588616","281.195865068","303.177809696","298.222414174","279.181312164",339.202441532,-0.477,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73057",{"$error":"#N/A"},"6-Propyl-2-thiouracil","Propylthiouracil;PROPYLTHIOURACIL","51-52-5",{"$error":"#N/A"},"CCCC1=CC(=O)NC(=S)N1",false,"dntscreen;kemimarket;massbankref;mzclouddb;nemilist;oehha;stoffident;swisspharma;tox21sl;toxcast;efsa;reach_annex_iii;cp_cat","PEMYLVZMVSILDL-UHFFFAOYSA-N","InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h2-4H2,1H3,(H,9,10,11)","CCCC1=NC(=S)NC(=O)C1","PEMYLVZMVSILDL-UHFFFAOYSA-N","InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h2-4H2,1H3,(H,9,10,11)","CCCC1=NC(=S)NC(=O)C1","C7H10N2O1S1",0,"170.05138369","171.058660142","193.04060477","188.085209248","169.044107238",229.065236606,-0.309,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["94729",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"6368-91-8",{"$error":"#N/A"},"[H+].[Cl-].COc1cc(C#N)c(OC)cc1N",false,"reach_annex_iii","PFMALIJIGNRGFT-UHFFFAOYSA-N","InChI=1S/C9H10N2O2/c1-12-8-4-7(11)9(13-2)3-6(8)5-10/h3-4H,11H2,1-2H3","N#Cc1cc(OC)c(cc1OC)N","PFMALIJIGNRGFT-UHFFFAOYSA-N","InChI=1S/C9H10N2O2/c1-12-8-4-7(11)9(13-2)3-6(8)5-10/h3-4H,11H2,1-2H3","N#Cc1cc(OC)c(cc1OC)N","C9H10N2O2",0,"178.07422758","179.081504032","201.06344866","196.108053138","177.066951128",237.088080496,0.758,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95141",{"$error":"#N/A"},"3-(4-pyridyl)cyclohex-2-en-1-one oxime",{"$error":"#N/A"},"63843-22-1",{"$error":"#N/A"},"O=NC1=CC(CCC1)=C2C=CNC=C2",false,"reach_annex_iii","PFZRAIGTEQEYPY-UHFFFAOYSA-N","InChI=1S/C11H12N2O/c14-13-11-3-1-2-10(8-11)9-4-6-12-7-5-9/h4,6-8H,1-3,5H2","O=NC1=CC(=C2CC=NC=C2)CCC1","PFZRAIGTEQEYPY-UHFFFAOYSA-N","InChI=1S/C11H12N2O/c14-13-11-3-1-2-10(8-11)9-4-6-12-7-5-9/h4,6-8H,1-3,5H2","O=NC1=CC(=C2CC=NC=C2)CCC1","C11H12N2O1",0,"188.094963024","189.102239476","211.084184104","206.128788582","187.087686572",247.10881594,0.622,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96594",{"$error":"#N/A"},"N-chloroacetyl-L-tryptophan",{"$error":"#N/A"},"64709-57-5",{"$error":"#N/A"},"[O-]C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCl",false,"reach_annex_iii","PGTJUXHMJYBSBW-UHFFFAOYSA-N","InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)","ClCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2","PGTJUXHMJYBSBW-NSHDSACASA-N","InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1","ClCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2","C13H13Cl1N2O3",0,"280.061470006","281.068746458","303.050691086","298.095295564","279.054193554",339.075322922,1.408,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75590","75591","5-Nitroquinaldic acid","5-nitroquinoline-2-carboxylic acid","525-47-3",{"$error":"#N/A"},"OC(=O)C1=NC2=C(C=C1)C(=CC=C2)[N+]([O-])=O;OC(=O)c1ccc2c(cccc2[N+]([O-])=O)n1",false,"kemimarket;reach_annex_iii","PHELEJSJZGCLEJ-UHFFFAOYSA-N","InChI=1S/C10H6N2O4/c13-10(14)8-5-4-6-7(11-8)2-1-3-9(6)12(15)16/h1-5H,(H,13,14)","[O-][N+](=O)c1cccc2c1ccc(n2)C(=O)O","PHELEJSJZGCLEJ-UHFFFAOYSA-N","InChI=1S/C10H6N2O4/c13-10(14)8-5-4-6-7(11-8)2-1-3-9(6)12(15)16/h1-5H,(H,13,14)","[O-][N+](=O)c1cccc2c1ccc(n2)C(=O)O","C10H6N2O4",0,"218.032756692","219.040033144","241.021977772","236.06658225","217.02548024",277.046609608,-0.445,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62769","62770;62771","1-Propanaminium, 3-[(carboxymethyl)[(tridecafluorohexyl)sulfonyl]amino]-N,N,N-trimethyl-, inner salt (TSCA)","3-[(carboxymethyl)[(tridecafluorohexyl)sulphonyl]amino]propyltrimethylammonium hydroxide;1-Propanaminium, 3-[(carboxymethyl)[(tridecafluorohexyl)sulfonyl]amino]-N,N,N-trimethyl-, inner salt","38850-52-1",{"$error":"#N/A"},"C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC[N+](C)(C)C)C([O-])=O;C[N+](C)(C)CCCN(CC([O-])=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;C[N+](C)(C)CCCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"norman;reach_annex_iii;kemimarket;pfastrier;sfishfluoro","PHLQZHXBMDKUNG-UHFFFAOYSA-O","InChI=1S/C14H17F13N2O4S/c1-29(2,3)6-4-5-28(7-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h4-7H2,1-3H3/p+1","OC(=O)CN(S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC[N+](C)(C)C","PHLQZHXBMDKUNG-UHFFFAOYSA-O","InChI=1S/C14H17F13N2O4S/c1-29(2,3)6-4-5-28(7-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h4-7H2,1-3H3/p+1","OC(=O)CN(S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC[N+](C)(C)C","C14H18F13N2O4S1",1,"557.077969406","558.085245858","580.067190486","575.111794964","556.070692954",616.091822322,4.466,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92546",{"$error":"#N/A"},"Carbamic acid, (aminocarbonyl)-, ethyl ester","Ethyl (aminocarbonyl)carbamate","626-36-8",{"$error":"#N/A"},"CCOC(=O)NC(N)=O",false,"kemimarket;reach_annex_iii","PIHPSKJRLDSJPX-UHFFFAOYSA-N","InChI=1S/C4H8N2O3/c1-2-9-4(8)6-3(5)7/h2H2,1H3,(H3,5,6,7,8)","CCOC(=O)NC(=O)N","PIHPSKJRLDSJPX-UHFFFAOYSA-N","InChI=1S/C4H8N2O3/c1-2-9-4(8)6-3(5)7/h2H2,1H3,(H3,5,6,7,8)","CCOC(=O)NC(=O)N","C4H8N2O3",0,"132.053492136","133.060768588","155.042713216","150.087317694","131.046215684",191.067345052,-0.124,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86528",{"$error":"#N/A"},"Hexanoic acid, 2-ethyl-, octadecyl ester","octadecyl 2-ethylhexanoate;octadecyl(2-ethylhexanoate);STEARYL ETHYLHEXANOATE;Octadecyl 2-ethylhexanoate","59130-70-0",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC",false,"eucosmetics;norman;cosing;reach_annex_iii;cp_cat","PIUVNPNBPWVVKZ-UHFFFAOYSA-N","InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-26(27)25(6-3)23-8-5-2/h25H,4-24H2,1-3H3","CCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)CC","PIUVNPNBPWVVKZ-UHFFFAOYSA-N","InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-26(27)25(6-3)23-8-5-2/h25H,4-24H2,1-3H3","CCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)CC","C26H52O2",0,"396.396730904","397.404007356","419.385951984","414.430556462","395.389454452",455.41058382,12.379,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"emollient = 2","emollient = 1; skinconditioning = 1","cosmetics = 1; detected = 1; hair = 1; personal_care = 1; personal_care_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["125919",{"$error":"#N/A"},"5-chloro-2-[2-[4-(dimethylamino)phenyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride",{"$error":"#N/A"},"84787-97-3",{"$error":"#N/A"},"[Cl-].CN(C)c1ccc(cc1)C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C",false,"reach_annex_iii","PJCVURGYZYNEEF-UHFFFAOYSA-N","InChI=1S/C21H24ClN2/c1-21(2)18-14-16(22)9-12-19(18)24(5)20(21)13-8-15-6-10-17(11-7-15)23(3)4/h6-14H,1-5H3/q+1","Clc1ccc2c(c1)C(C)(C)C(=[N+]2C)C=Cc1ccc(cc1)N(C)C","PJCVURGYZYNEEF-UHFFFAOYSA-N","InChI=1S/C21H24ClN2/c1-21(2)18-14-16(22)9-12-19(18)24(5)20(21)13-8-15-6-10-17(11-7-15)23(3)4/h6-14H,1-5H3/q+1","Clc1ccc2c(c1)C(C)(C)C(=[N+]2C)C=Cc1ccc(cc1)N(C)C","C21H24Cl1N2",1,"339.162801498","340.17007795","362.152022578","357.196627056","338.155525046",398.176654414,6.215,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55674","103353","[Name confidential or not available]","(E)-2,3-dihydro-1H-inden-1-one oxime","3349-60-8","68253-35-0","O\\N=C1/CCc2ccccc12",false,"reach_annex_iii","PKAGGIHQKBQBIP-UHFFFAOYSA-N","InChI=1S/C9H9NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2","O=NC1CCc2c1cccc2","PKAGGIHQKBQBIP-UHFFFAOYSA-N","InChI=1S/C9H9NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2","O=NC1CCc2c1cccc2","C9H9N1O1",0,"147.068413918","148.07569037","170.057634998","165.102239476","146.061137466",206.082266834,1.609,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84462","84463","p,p'-Dicumylsulfone","1-(propan-2-yl)-4-[4-(propan-2-yl)benzenesulfonyl]benzene","57913-35-6",{"$error":"#N/A"},"CC(C)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)C(C)C;CC(C)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)C",false,"stoffident;norman","PKQWGBLKCJIMDP-UHFFFAOYSA-N","InChI=1S/C18H22O2S/c1-13(2)15-5-9-17(10-6-15)21(19,20)18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3","CC(c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)C)C","PKQWGBLKCJIMDP-UHFFFAOYSA-N","InChI=1S/C18H22O2S/c1-13(2)15-5-9-17(10-6-15)21(19,20)18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3","CC(c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)C)C","C18H22O2S1",0,"302.134050674","303.141327126","325.123271754","320.167876232","301.126774222",361.14790359,5.806,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["120486",{"$error":"#N/A"},"ARTEMISINIC ACID","2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid","80286-58-4",{"$error":"#N/A"},"C[C@@H]1CCC(C2C=C(C)CCC12)C(=C)C(O)=O",false,"norman;cosing","PLQMEXSCSAIXGB-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)","CC1=CC2C(CC1)C(C)CCC2C(=C)C(=O)O","PLQMEXSCSAIXGB-GOHLOCJQSA-N","InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12?,13?,14?/m1/s1","CC1=CC2C(CC1)[C@H](C)CCC2C(=C)C(=O)O","C15H22O2",0,"234.161979944","235.169256396","257.151201024","252.195805502","233.154703492",293.17583286,4.592,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123453","123454","2'-(2-Methylbenzoyl)-2-naphthohydrazide","2'-(2-methylbenzoyl)-2-naphthohydrazide","83803-94-5",{"$error":"#N/A"},"CC1=CC=CC=C1C(=O)NNC(=O)C1=CC2=CC=CC=C2C=C1;Cc1ccccc1C(=O)NNC(=O)c2ccc3ccccc3c2",false,"kemimarket;reach_annex_iii","PLZLECZNFLCRPC-UHFFFAOYSA-N","InChI=1S/C19H16N2O2/c1-13-6-2-5-9-17(13)19(23)21-20-18(22)16-11-10-14-7-3-4-8-15(14)12-16/h2-12H,1H3,(H,20,22)(H,21,23)","O=C(c1ccc2c(c1)cccc2)NNC(=O)c1ccccc1C","PLZLECZNFLCRPC-UHFFFAOYSA-N","InChI=1S/C19H16N2O2/c1-13-6-2-5-9-17(13)19(23)21-20-18(22)16-11-10-14-7-3-4-8-15(14)12-16/h2-12H,1H3,(H,20,22)(H,21,23)","O=C(c1ccc2c(c1)cccc2)NNC(=O)c1ccccc1C","C19H16N2O2",0,"304.121177772","305.128454224","327.110398852","322.15500333","303.11390132",363.135030688,4.725,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93869","93870","3-Pyridinecarbonitrile, 4-methyl-2,6-bis[[3-(2-phenoxyethoxy)propyl]amino]-5-[[4-(phenylazo)phenyl]azo]-","4-methyl-2,6-bis[[3-(2-phenoxyethoxy)propyl]amino]-5-[[4-(phenylazo)phenyl]azo]nicotinonitrile","63281-05-0",{"$error":"#N/A"},"CC1=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C(NCCCOCCOC2=CC=CC=C2)=NC(NCCCOCCOC2=CC=CC=C2)=C1C#N;Cc1c(N=Nc2ccc(cc2)N=Nc3ccccc3)c(NCCCOCCOc4ccccc4)nc(NCCCOCCOc5ccccc5)c1C#N",false,"kemimarket;reach_annex_iii","PMWAPTJFFJZQJG-UHFFFAOYSA-N","InChI=1S/C41H44N8O4/c1-32-38(31-42)40(43-23-11-25-50-27-29-52-36-15-7-3-8-16-36)45-41(44-24-12-26-51-28-30-53-37-17-9-4-10-18-37)39(32)49-48-35-21-19-34(20-22-35)47-46-33-13-5-2-6-14-33/h2-10,13-22H,11-12,23-30H2,1H3,(H2,43,44,45)","N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1ccc(cc1)N=Nc1ccccc1)NCCCOCCOc1ccccc1","PMWAPTJFFJZQJG-UHFFFAOYSA-N","InChI=1S/C41H44N8O4/c1-32-38(31-42)40(43-23-11-25-50-27-29-52-36-15-7-3-8-16-36)45-41(44-24-12-26-51-28-30-53-37-17-9-4-10-18-37)39(32)49-48-35-21-19-34(20-22-35)47-46-33-13-5-2-6-14-33/h2-10,13-22H,11-12,23-30H2,1H3,(H2,43,44,45)","N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1ccc(cc1)N=Nc1ccccc1)NCCCOCCOc1ccccc1","C41H44N8O4",0,"712.348551968","713.35582842","735.337773048","730.382377526","711.341275516",771.362404884,9.493,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33364","33365","L-3373","(2-butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone","1951-26-4",{"$error":"#N/A"},"CCCCC1=C(C(=O)C2=CC(I)=C(O)C(I)=C2)C2=CC=CC=C2O1;CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(O)c(I)c3",false,"kemimarket;reach_annex_iii","PNFMEGSMKIHDFZ-UHFFFAOYSA-N","InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3","CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)O)cccc2","PNFMEGSMKIHDFZ-UHFFFAOYSA-N","InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3","CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)O)cccc2","C19H16I2O3",0,"545.918890372","546.926166824","568.908111452","563.95271593","544.91161392",604.932743288,6.894,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7964",{"$error":"#N/A"},"PEMEDOLAC",{"$error":"#N/A"},"114716-16-4",{"$error":"#N/A"},"CCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)c3c1[nH]c4ccccc34",false,"cp_cat","POEKLEWUCNVWLT-UHFFFAOYSA-N","InChI=1S/C22H23NO3/c1-2-25-20(24)13-19-22-21(17-10-6-7-11-18(17)23-22)16(14-26-19)12-15-8-4-3-5-9-15/h3-11,16,19,23H,2,12-14H2,1H3","CCOC(=O)CC1OCC(c2c1[nH]c1c2cccc1)Cc1ccccc1","POEKLEWUCNVWLT-LPHOPBHVSA-N","InChI=1S/C22H23NO3/c1-2-25-20(24)13-19-22-21(17-10-6-7-11-18(17)23-22)16(14-26-19)12-15-8-4-3-5-9-15/h3-11,16,19,23H,2,12-14H2,1H3/t16-,19-/m0/s1","CCOC(=O)C[C@@H]1OC[C@@H](c2c1[nH]c1c2cccc1)Cc1ccccc1","C22H23N1O3",0,"349.167793606","350.175070058","372.157014686","367.201619164","348.160517154",408.181646522,4.095,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66657",{"$error":"#N/A"},"ethyl 5-(1,2,3,5,6,7,8,9,10,10-decachloro-4-hydroxypentacyclo(5,2,1,02,6,03,9,05,8)dec-4-yl)-4-oxovalerate","kelevan","4234-79-1",{"$error":"#N/A"},"CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl",false,"reach_annex_iii;cp_cat","POSKOXIJDWDKPH-UHFFFAOYSA-N","InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3","CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl","POSKOXIJDWDKPH-UHFFFAOYSA-N","InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3","CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl","C17H12Cl10O4",0,"629.762085964","630.769362416","652.751307044","647.795911522","628.754809512",688.77593888,4.873,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 3; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["45212",{"$error":"#N/A"},"Actinomycin C2","2A-D-Alloisoleucineactinomycin D","2612-14-8",{"$error":"#N/A"},"[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C",false,"itnantibiotic","PPCUWAMRRGKSPO-UHFFFAOYSA-N","InChI=1S/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,41,43-46,49-50,64H,17-21,24-27H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)","CCC(C1NC(=O)C(NC(=O)C2C3=Nc4c(ccc(c4OC3=C(C(=O)C2=N)C)C)C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(CC(=O)N(C(C(=O)OC2C)C(C)C)C)C)C(C)OC(=O)C(C(C)C)N(C(=O)CN(C(=O)C2N(C1=O)CCC2)C)C)C","PPCUWAMRRGKSPO-IHCVWXKZSA-N","InChI=1S/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,41,43-46,49-50,64H,17-21,24-27H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,41?,43+,44+,45-,46-,49-,50-/m0/s1","CC[C@@H]([C@H]1NC(=O)[C@@H](NC(=O)C2C3=Nc4c(ccc(c4OC3=C(C(=O)C2=N)C)C)C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]2C)C(C)C)C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C(=O)CN(C(=O)[C@H]2N(C1=O)CCC2)C)C)C","C63H88N12O16",0,"1268.644124856","1269.651401308","1291.633345936","1286.677950414","1267.636848404",1327.657977772,2.359,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["23077",{"$error":"#N/A"},"Difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid",{"$error":"#N/A"},"151772-58-6",{"$error":"#N/A"},"OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F",false,"sfishfluoro","PPWRLPJIHGWGFH-UHFFFAOYSA-N","InChI=1S/C5HF9O4/c6-2(7,1(15)16)17-3(8,9)4(10,11)18-5(12,13)14/h(H,15,16)","OC(=O)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F","PPWRLPJIHGWGFH-UHFFFAOYSA-N","InChI=1S/C5HF9O4/c6-2(7,1(15)16)17-3(8,9)4(10,11)18-5(12,13)14/h(H,15,16)","OC(=O)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F","C5H1F9O4",0,"295.973112312","296.980388764","318.962333392","314.00693787","294.96583586",354.986965228,2.347,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58678",{"$error":"#N/A"},"3-oxo-2-pentylcyclopentaneacetic acid",{"$error":"#N/A"},"3572-64-3",{"$error":"#N/A"},"CCCCCC1C(CCC1=O)CC(O)=O",false,"reach_annex_iii","PQEYTAGBXNEUQL-UHFFFAOYSA-N","InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)","CCCCCC1C(CCC1=O)CC(=O)O","PQEYTAGBXNEUQL-UHFFFAOYSA-N","InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)","CCCCCC1C(CCC1=O)CC(=O)O","C12H20O3",0,"212.1412445","213.148520952","235.13046558","230.175070058","211.133968048",271.155097416,2.334,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4472","4473;4474;88383","3-Methylbutyl butyrate","Isoamyl butyrate;ISOAMYL BUTYRATE;3-Methylbutyl Butanoate.;3-methylbutyl butyrate;Isopentyl butyrate;1-Methylbutyl butyrate;isopentyl butyrate","106-27-4","60415-61-4","CC(C)CCOC(=O)CCC;CCCC(=O)OCCC(C)C",false,"efsa;eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat;t3db","PQLMXFQTAMDXIZ-UHFFFAOYSA-N","InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3","CCCC(=O)OCCC(C)C","PQLMXFQTAMDXIZ-UHFFFAOYSA-N","InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3","CCCC(=O)OCCC(C)C","C9H18O2",0,"158.130679816","159.137956268","181.119900896","176.164505374","157.123403364",217.144532732,2.921,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 26","flavorant = 22; fragrance = 1; frangrance = 1; perfuming = 1; update = 1","food_additive = 5; flavor = 3; inert_ingredient = 3; manufacturing = 3; pesticide = 3; chemical = 2; cigarettes = 2; consumer_use = 2; food_additive_ACToRUseDB = 2; food_contact = 2; fragrance = 2; air_fresheners = 1; animal = 1; consumer_use_ACToRUseDB = 1; detected = 1; feed = 1; food = 1; fragrance_ACToRUseDB = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1","ACToR Assays and Lists = 13; ACToR UseDB = 6; SPIN NACE = 3; SPIN UC62 = 3"]
["142931","142932","Phenol, 2-chloro-4-(1,1-dimethylethyl)-","4-tert-butyl-2-chlorophenol","98-28-2",{"$error":"#N/A"},"CC(C)(C)C1=CC(Cl)=C(O)C=C1;CC(C)(C)c1ccc(O)c(Cl)c1",false,"kemimarket;reach_annex_iii;cp_cat","PRLINSMUYJWPBL-UHFFFAOYSA-N","InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3","Oc1ccc(cc1Cl)C(C)(C)C","PRLINSMUYJWPBL-UHFFFAOYSA-N","InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3","Oc1ccc(cc1Cl)C(C)(C)C","C10H13Cl1O1",0,"184.065492746","185.072769198","207.054713826","202.099318304","183.058216294",243.079345662,4.055,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 2; food_residue = 1; industrial_manufacturing_ACToRUseDB = 1; pesticide_ACToRUseDB = 1; surface_treatment = 1","ACToR Assays and Lists = 4; ACToR UseDB = 2"]
["62436","62437","2-(N-Ethyl-p-methoxyanilino)ethanol","2-(N-ethyl-p-methoxyanilino)ethanol","38540-90-8",{"$error":"#N/A"},"CCN(CCO)C1=CC=C(OC)C=C1;CCN(CCO)c1ccc(OC)cc1",false,"kemimarket;reach_annex_iii","PRZLVBMLJYDCEM-UHFFFAOYSA-N","InChI=1S/C11H17NO2/c1-3-12(8-9-13)10-4-6-11(14-2)7-5-10/h4-7,13H,3,8-9H2,1-2H3","OCCN(c1ccc(cc1)OC)CC","PRZLVBMLJYDCEM-UHFFFAOYSA-N","InChI=1S/C11H17NO2/c1-3-12(8-9-13)10-4-6-11(14-2)7-5-10/h4-7,13H,3,8-9H2,1-2H3","OCCN(c1ccc(cc1)OC)CC","C11H17N1O2",0,"195.125928794","196.133205246","218.115149874","213.159754352","194.118652342",254.13978171,1.86,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106975",{"$error":"#N/A"},"2-[3-[2-(2-hydroxyethoxy)ethoxy]-2,2-dimethyl-1-(1-methylethyl)propoxy]ethanol",{"$error":"#N/A"},"68959-24-0",{"$error":"#N/A"},"CC(C)C(OCCO)C(C)(C)COCCOCCO",false,"reach_annex_iii","PSYZTTIDPMAIDA-UHFFFAOYSA-N","InChI=1S/C14H30O5/c1-12(2)13(19-8-6-16)14(3,4)11-18-10-9-17-7-5-15/h12-13,15-16H,5-11H2,1-4H3","OCCOCCOCC(C(C(C)C)OCCO)(C)C","PSYZTTIDPMAIDA-UHFFFAOYSA-N","InChI=1S/C14H30O5/c1-12(2)13(19-8-6-16)14(3,4)11-18-10-9-17-7-5-15/h12-13,15-16H,5-11H2,1-4H3","OCCOCCOCC(C(C(C)C)OCCO)(C)C","C14H30O5",0,"278.20932406","279.216600512","301.19854514","296.243149618","277.202047608",337.223176976,0.387,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39573","39574","Flopropione","flopropione","2295-58-1",{"$error":"#N/A"},"CCC(=O)C1=C(O)C=C(O)C=C1O;CCC(=O)c1c(O)cc(O)cc1O",false,"kemimarket;reach_annex_iii;cp_cat","PTHLEKANMPKYDB-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3","CCC(=O)c1c(O)cc(cc1O)O","PTHLEKANMPKYDB-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3","CCC(=O)c1c(O)cc(cc1O)O","C9H10O4",0,"182.0579088","183.065185252","205.04712988","200.091734358","181.050632348",241.071761716,1.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["126357",{"$error":"#N/A"},"ethyl (+/-)-1-[1-(4-fluorophenyl)ethyl]-1H-imidazole-4-carboxylate","Ethyl (±)-1-[1-(4-fluorophenyl)ethyl]-1H-imidazole-4-carboxylate","84962-75-4",{"$error":"#N/A"},"CCOC(=O)c1cncn1C(C)c2ccc(F)cc2",false,"reach_annex_iii;cp_cat","PTPSMJOSZBOCNF-UHFFFAOYSA-N","InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3","CCOC(=O)c1cncn1C(c1ccc(cc1)F)C","PTPSMJOSZBOCNF-UHFFFAOYSA-N","InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3","CCOC(=O)c1cncn1C(c1ccc(cc1)F)C","C14H15F1N2O2",0,"262.11175594","263.119032392","285.10097702","280.145581498","261.104479488",321.125608856,3.035,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117968","117969","C.I. Pigment Yellow 180","2,2'-[ethylenebis(oxyphenyl-2,1-eneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutyramide;C.I. PIGMENT YELLOW 180","77804-81-0",{"$error":"#N/A"},"CC(=O)C(N=Nc1ccccc1OCCOc1ccccc1N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1;CC(=O)C(N=Nc1ccccc1OCCOc2ccccc2N=NC(C(C)=O)C(=O)Nc3ccc4NC(=O)Nc4c3)C(=O)Nc5ccc6NC(=O)Nc6c5",false,"norman;cp_cat","PUNNQKXGKNOLTB-UHFFFAOYSA-N","InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52)","O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccccc1OCCOc1ccccc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C","PUNNQKXGKNOLTB-UHFFFAOYSA-N","InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52)","O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccccc1OCCOc1ccccc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C","C36H32N10O8",0,"732.240458084","733.247734536","755.229679164","750.274283642","731.233181632",791.254311,4.162,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85249",{"$error":"#N/A"},"tilomisole",{"$error":"#N/A"},"58433-11-7",{"$error":"#N/A"},"OC(=O)Cc1sc2nc3ccccc3n2c1c4ccc(Cl)cc4",false,"cp_cat","PUYFLGQZLHVTHX-UHFFFAOYSA-N","InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)","OC(=O)Cc1sc2n(c1c1ccc(cc1)Cl)c1c(n2)cccc1","PUYFLGQZLHVTHX-UHFFFAOYSA-N","InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)","OC(=O)Cc1sc2n(c1c1ccc(cc1)Cl)c1c(n2)cccc1","C17H11Cl1N2O2S1",0,"342.022976052","343.030252504","365.012197132","360.05680161","341.0156996",401.036828968,3.971,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["118780",{"$error":"#N/A"},"Ro 22-1319",{"$error":"#N/A"},"78541-97-6",{"$error":"#N/A"},"CCc1c(C)[nH]c2C[C@@H]3CCN(C)C[C@H]3C(=O)c12",false,"cp_cat","PVZMYDPRVUCJKV-UHFFFAOYSA-N","InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3","CCc1c(C)[nH]c2c1C(=O)C1C(C2)CCN(C1)C","PVZMYDPRVUCJKV-CMPLNLGQSA-N","InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1","CCc1c(C)[nH]c2c1C(=O)[C@H]1[C@H](C2)CCN(C1)C","C15H22N2O1",0,"246.173213344","247.180489796","269.162434424","264.207038902","245.165936892",305.18706626,1.597,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93112","93113;93114;93115","Flumetralin","N-(2-chloro-6-fluorobenzyl)-N-ethyl-a,a,a-trifluoro-2,6-dinitro-p-toluidine;Benzenemethanamine, 2-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-ethyl-6-fluoro-","62924-70-3",{"$error":"#N/A"},"CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-];CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O;CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O;CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O",false,"efsa;dntscreen;kemimarket;nemilist;tox21sl;toxcast;t3db;reach_annex_iii;cp_cat","PWNAWOCHVWERAR-UHFFFAOYSA-N","InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3","CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl","PWNAWOCHVWERAR-UHFFFAOYSA-N","InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3","CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl","C16H12Cl1F4N3O4",0,"421.045246404","422.052522856","444.034467484","439.079071962","420.037969952",480.05909932,5.856,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 18; active_ingredient = 2; food_residue = 2; agrochemical = 1; crop = 1; detected = 1; drinking_water_contaminant = 1; pesticide_ACToRUseDB = 1; pesticide_conventional = 1","ACToR Assays and Lists = 21; ACToR UseDB = 1"]
["116521",{"$error":"#N/A"},"1,2-dimethylpyrrolidine",{"$error":"#N/A"},"765-48-0",{"$error":"#N/A"},"CC1CCCN1C",false,"reach_annex_iii","PXHHIBMOFPCBJQ-UHFFFAOYSA-N","InChI=1S/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3","CN1CCCC1C","PXHHIBMOFPCBJQ-UHFFFAOYSA-N","InChI=1S/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3","CN1CCCC1C","C6H13N1",0,"99.104799426","100.112075878","122.094020506","117.138624984","98.097522974",158.118652342,1.029,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["125301",{"$error":"#N/A"},"3-hydroxy-N,N-bis(2-hydroxyethyl)-4-[[4-(phenylamino)phenyl]azo]naphthalene-2-carboxamide",{"$error":"#N/A"},"84604-36-4",{"$error":"#N/A"},"OCCN(CCO)C(=O)C1=Cc2ccccc2C(=N/Nc3ccc(Nc4ccccc4)cc3)/C1=O",false,"reach_annex_iii","PXPWHKHVPOPTBD-UHFFFAOYSA-N","InChI=1S/C27H26N4O4/c32-16-14-31(15-17-33)27(35)24-18-19-6-4-5-9-23(19)25(26(24)34)30-29-22-12-10-21(11-13-22)28-20-7-2-1-3-8-20/h1-13,18,25,28,32-33H,14-17H2","OCCN(C(=O)C1=Cc2ccccc2C(C1=O)N=Nc1ccc(cc1)Nc1ccccc1)CCO","PXPWHKHVPOPTBD-QVIHXGFCSA-N","InChI=1S/C27H26N4O4/c32-16-14-31(15-17-33)27(35)24-18-19-6-4-5-9-23(19)25(26(24)34)30-29-22-12-10-21(11-13-22)28-20-7-2-1-3-8-20/h1-13,18,25,28,32-33H,14-17H2/b30-29+","OCCN(C(=O)C1=Cc2ccccc2C(C1=O)/N=N/c1ccc(cc1)Nc1ccccc1)CCO","C27H26N4O4",0,"470.195405352","471.202681804","493.184626432","488.22923091","469.1881289",529.209258268,3.019,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["145259",{"$error":"#N/A"},"Amisulpride-met 26 -503",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"S(=O)(c1c(N)cc(OC3OC(O)C(O)C(O)C3O)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O",false,"norman","PXWMQQHEEWXTLY-UHFFFAOYSA-N","InChI=1S/C21H33N3O9S/c1-3-24-7-5-6-11(24)10-23-19(28)12-8-15(34(30,31)4-2)13(22)9-14(12)32-21-18(27)16(25)17(26)20(29)33-21/h8-9,11,16-18,20-21,25-27,29H,3-7,10,22H2,1-2H3,(H,23,28)","CCN1CCCC1CNC(=O)c1cc(c(cc1OC1OC(O)C(C(C1O)O)O)N)S(=O)(=O)CC","PXWMQQHEEWXTLY-UHFFFAOYSA-N","InChI=1S/C21H33N3O9S/c1-3-24-7-5-6-11(24)10-23-19(28)12-8-15(34(30,31)4-2)13(22)9-14(12)32-21-18(27)16(25)17(26)20(29)33-21/h8-9,11,16-18,20-21,25-27,29H,3-7,10,22H2,1-2H3,(H,23,28)","CCN1CCCC1CNC(=O)c1cc(c(cc1OC1OC(O)C(C(C1O)O)O)N)S(=O)(=O)CC","C21H33N3O9S1",0,"503.193750396","504.201026848","526.182971476","521.227575954","502.186473944",562.207603312,0.591,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99332",{"$error":"#N/A"},"3'-methylsulfonyl-2 , 2' , 4 , 5 , 5'-pentachlorobiphenyl",{"$error":"#N/A"},"66640-60-6",{"$error":"#N/A"},"C[S](=O)(=O)c1cc(Cl)cc(c1Cl)c2cc(Cl)c(Cl)cc2Cl",false,"tedx2","PYZHICPTPGJNJA-UHFFFAOYSA-N","InChI=1S/C13H7Cl5O2S/c1-21(19,20)12-3-6(14)2-8(13(12)18)7-4-10(16)11(17)5-9(7)15/h2-5H,1H3","Clc1cc(c2cc(Cl)c(cc2Cl)Cl)c(c(c1)S(=O)(=O)C)Cl","PYZHICPTPGJNJA-UHFFFAOYSA-N","InChI=1S/C13H7Cl5O2S/c1-21(19,20)12-3-6(14)2-8(13(12)18)7-4-10(16)11(17)5-9(7)15/h2-5H,1H3","Clc1cc(c2cc(Cl)c(cc2Cl)Cl)c(c(c1)S(=O)(=O)C)Cl","C13H7Cl5O2S1",0,"401.860938744","402.868215196","424.850159824","419.894764302","400.853662292",460.87479166,6.593,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1261","86487","Tridecanamine, N-tridecyl-, branched and linear","1-Tridecanamine, N-tridecyl-;N-tridecyltridecan-1-amine","101012-97-9","5910-75-8","CCCCCCCCCCCCCNCCCCCCCCCCCCC",false,"norman;kemimarket;reach_annex_iii","PZFYOFFTIYJCEW-UHFFFAOYSA-N","InChI=1S/C26H55N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3","CCCCCCCCCCCCCNCCCCCCCCCCCCC","PZFYOFFTIYJCEW-UHFFFAOYSA-N","InChI=1S/C26H55N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3","CCCCCCCCCCCCCNCCCCCCCCCCCCC","C26H55N1",0,"381.43345077","382.440727222","404.42267185","399.467276328","380.426174318",440.447303686,12.766,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93844",{"$error":"#N/A"},"4-chloro-2-phenyl-N-4-piperidylacetanilide",{"$error":"#N/A"},"63260-75-3",{"$error":"#N/A"},"Clc1ccc(cc1)N(C2CCNCC2)C(=O)Cc3ccccc3",false,"reach_annex_iii","PZXDYQVSAFZTBI-UHFFFAOYSA-N","InChI=1S/C19H21ClN2O/c20-16-6-8-17(9-7-16)22(18-10-12-21-13-11-18)19(23)14-15-4-2-1-3-5-15/h1-9,18,21H,10-14H2","Clc1ccc(cc1)N(C(=O)Cc1ccccc1)C1CCNCC1","PZXDYQVSAFZTBI-UHFFFAOYSA-N","InChI=1S/C19H21ClN2O/c20-16-6-8-17(9-7-16)22(18-10-12-21-13-11-18)19(23)14-15-4-2-1-3-5-15/h1-9,18,21H,10-14H2","Clc1ccc(cc1)N(C(=O)Cc1ccccc1)C1CCNCC1","C19H21Cl1N2O1",0,"328.134241022","329.141517474","351.123462102","346.16806658","327.12696457",387.148093938,3.726,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34208",{"$error":"#N/A"},"2-Cyclohexen-1-one, 2,5,6-trimethyl-","2,5,6-TRIMETHYL-2-CYCLOHEXENONE;2,5,6-trimethylcyclohex-2-en-1-one","20030-30-2",{"$error":"#N/A"},"CC1CC=C(C)C(=O)C1C",false,"eucosmetics;norman;cosing;oecd_hpv","QAQCUBLNHBKTRM-UHFFFAOYSA-N","InChI=1S/C9H14O/c1-6-4-5-7(2)9(10)8(6)3/h5-6,8H,4H2,1-3H3","CC1CC=C(C(=O)C1C)C","QAQCUBLNHBKTRM-UHFFFAOYSA-N","InChI=1S/C9H14O/c1-6-4-5-7(2)9(10)8(6)3/h5-6,8H,4H2,1-3H3","CC1CC=C(C(=O)C1C)C","C9H14O1",0,"138.104465068","139.11174152","161.093686148","156.138290626","137.097188616",197.118317984,1.788,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"perfumer = 1","perfuming = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["126699",{"$error":"#N/A"},"2-[(1-methylpropyl)thio]anthraquinone",{"$error":"#N/A"},"85030-51-9",{"$error":"#N/A"},"CCC(C)Sc1ccc2C(=O)c3ccccc3C(=O)c2c1",false,"reach_annex_iii","QAWRKOAZXKWDJF-UHFFFAOYSA-N","InChI=1S/C18H16O2S/c1-3-11(2)21-12-8-9-15-16(10-12)18(20)14-7-5-4-6-13(14)17(15)19/h4-11H,3H2,1-2H3","CCC(Sc1ccc2c(c1)C(=O)c1c(C2=O)cccc1)C","QAWRKOAZXKWDJF-UHFFFAOYSA-N","InChI=1S/C18H16O2S/c1-3-11(2)21-12-8-9-15-16(10-12)18(20)14-7-5-4-6-13(14)17(15)19/h4-11H,3H2,1-2H3","CCC(Sc1ccc2c(c1)C(=O)c1c(C2=O)cccc1)C","C18H16O2S1",0,"296.087100482","297.094376934","319.076321562","314.12092604","295.07982403",355.100953398,4.863,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67209",{"$error":"#N/A"},"N-formyl-L-valine",{"$error":"#N/A"},"4289-97-8",{"$error":"#N/A"},"CC(C)C(NC=O)C(O)=O",false,"reach_annex_iii","QBYYLBWFBPAOKU-UHFFFAOYSA-N","InChI=1S/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)","O=CNC(C(=O)O)C(C)C","QBYYLBWFBPAOKU-UHFFFAOYSA-N","InChI=1S/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)","O=CNC(C(=O)O)C(C)C","C6H11N1O3",0,"145.073893222","146.081169674","168.063114302","163.10771878","144.06661677",204.087746138,0.037,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54481","54482","1,3-Benzodioxole-5-carboxylic acid, methyl ester","Methyl 1,3-benzodioxole-5-carboxylate","326-56-7",{"$error":"#N/A"},"COC(=O)C1=CC=C2OCOC2=C1;COC(=O)c1ccc2OCOc2c1",false,"kemimarket;reach_annex_iii","QCHGUEIECOASJU-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3","COC(=O)c1ccc2c(c1)OCO2","QCHGUEIECOASJU-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3","COC(=O)c1ccc2c(c1)OCO2","C9H8O4",0,"180.042258736","181.049535188","203.031479816","198.076084294","179.034982284",239.056111652,1.447,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35894","35895","Entecavir","[Name confidential or not available]","209216-23-9",{"$error":"#N/A"},"Nc1nc(=O)c2ncn(C3C[C@H](O)[C@@H](CO)C3=C)c2[nH]1;O.NC1=NC(=O)c2ncn(C3C[C@H](O)[C@@H](CO)C3=C)c2N1",false,"norman;reach_annex_iii","QDGZDCVAUDNJFG-UHFFFAOYSA-N","InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)","OCC1C(O)CC(C1=C)n1cnc2c1[nH]c(N)nc2=O","QDGZDCVAUDNJFG-PPSBICQBSA-N","InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7?,8-/m0/s1","OC[C@@H]1[C@@H](O)CC(C1=C)n1cnc2c1[nH]c(N)nc2=O","C12H15N5O3",0,"277.11748939","278.124765842","300.10671047","295.151314948","276.110212938",336.131342306,0.69,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109368",{"$error":"#N/A"},"1,2,4,6,9-Pentachlorodibenzofuran",{"$error":"#N/A"},"70648-24-7",{"$error":"#N/A"},"ClC1=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C(Cl)C=C1",false,"t3db","QDQFGVXGPSYEJU-UHFFFAOYSA-N","InChI=1S/C12H3Cl5O/c13-4-1-2-5(14)11-8(4)9-10(17)6(15)3-7(16)12(9)18-11/h1-3H","Clc1cc(Cl)c2c(c1Cl)c1c(Cl)ccc(c1o2)Cl","QDQFGVXGPSYEJU-UHFFFAOYSA-N","InChI=1S/C12H3Cl5O/c13-4-1-2-5(14)11-8(4)9-10(17)6(15)3-7(16)12(9)18-11/h1-3H","Clc1cc(Cl)c2c(c1Cl)c1c(Cl)ccc(c1o2)Cl","C12H3Cl5O1",0,"337.862653266","338.869929718","360.851874346","355.896478824","336.855376814",396.876506182,6.531,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41393","41394","1-Octadecanaminium, N-(carboxymethyl)-N,N-bis(2-hydroxyethyl)-, inner salt","DIHYDROXYETHYL STEARYL GLYCINATE;(carboxymethyl)bis(2-hydroxyethyl)octadecylammonium hydroxide","24170-14-7",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC([O-])=O",false,"eucosmetics;norman;cosing;cp_cat","QEJSCTLHIOVBLH-UHFFFAOYSA-O","InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-21-26,20-22-27)23-24(28)29/h26-27H,2-23H2,1H3/p+1","CCCCCCCCCCCCCCCCCC[N+](CC(=O)O)(CCO)CCO","QEJSCTLHIOVBLH-UHFFFAOYSA-O","InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-21-26,20-22-27)23-24(28)29/h26-27H,2-23H2,1H3/p+1","CCCCCCCCCCCCCCCCCC[N+](CC(=O)O)(CCO)CCO","C24H50N1O4",1,"416.37398409","417.381260542","439.36320517","434.407809648","415.366707638",475.387837006,7.152,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8632","8633","2,7-Naphthalenedisulfonic acid, 4-[(4-amino-5-methoxy-2-methylphenyl)azo]-5-[(phenylsulfonyl)oxy]-","4-[(4-amino-5-methoxy-o-tolyl)azo]-5-[(phenylsulphonyl)oxy]naphthalene-2,7-disulphonic acid","117-44-2",{"$error":"#N/A"},"COC1=CC(N=NC2=CC(=CC3=CC(=CC(OS(=O)(=O)C4=CC=CC=C4)=C23)S(O)(=O)=O)S(O)(=O)=O)=C(C)C=C1N;COc1cc(N=Nc2cc(cc3cc(cc(O[S](=O)(=O)c4ccccc4)c23)[S](O)(=O)=O)[S](O)(=O)=O)c(C)cc1N",false,"kemimarket;reach_annex_iii","QEYCCMMMEKIJFH-UHFFFAOYSA-N","InChI=1S/C24H21N3O10S3/c1-14-8-19(25)22(36-2)13-20(14)26-27-21-11-17(38(28,29)30)9-15-10-18(39(31,32)33)12-23(24(15)21)37-40(34,35)16-6-4-3-5-7-16/h3-13H,25H2,1-2H3,(H,28,29,30)(H,31,32,33)","COc1cc(N=Nc2cc(cc3c2c(cc(c3)S(=O)(=O)O)OS(=O)(=O)c2ccccc2)S(=O)(=O)O)c(cc1N)C","QEYCCMMMEKIJFH-UHFFFAOYSA-N","InChI=1S/C24H21N3O10S3/c1-14-8-19(25)22(36-2)13-20(14)26-27-21-11-17(38(28,29)30)9-15-10-18(39(31,32)33)12-23(24(15)21)37-40(34,35)16-6-4-3-5-7-16/h3-13H,25H2,1-2H3,(H,28,29,30)(H,31,32,33)","COc1cc(N=Nc2cc(cc3c2c(cc(c3)S(=O)(=O)O)OS(=O)(=O)c2ccccc2)S(=O)(=O)O)c(cc1N)C","C24H21N3O10S3",0,"607.038906092","608.046182544","630.028127172","625.07273165","606.03162964",666.052759008,2.046,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95833",{"$error":"#N/A"},"Trisodium 4-hydroxy-7-[[[[5-hydroxy-6-[(2-methoxyphenyl)azo]-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-[(2-methyl-4-sulphonatophenyl)azo]naphthalene-2-sulphonate","trisodium 4-hydroxy-7-[[[[5-hydroxy-6-[(2-methoxyphenyl)azo]-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-[(2-methyl-4-sulphonatophenyl)azo]naphthalene-2-sulphonate","6420-44-6",{"$error":"#N/A"},"[Na+].[Na+].[Na+].COc1ccccc1N\\N=C/2C(=O)c3ccc(NC(=O)Nc4ccc5C(=O)C(=N/Nc6ccc(cc6C)[S]([O-])(=O)=O)/C(=Cc5c4)[S]([O-])(=O)=O)cc3C=C2[S]([O-])(=O)=O",false,"reach_annex_iii;cp_cat","QFKPNSPKQPYTPY-UHFFFAOYSA-N","InChI=1S/C35H28N6O13S3/c1-18-13-23(55(45,46)47)9-12-26(18)38-40-31-29(56(48,49)50)16-19-14-21(7-10-24(19)33(31)42)36-35(44)37-22-8-11-25-20(15-22)17-30(57(51,52)53)32(34(25)43)41-39-27-5-3-4-6-28(27)54-2/h3-17,31-32H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)","COc1ccccc1N=NC1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(cc1C)S(=O)(=O)O)S(=O)(=O)O","QFKPNSPKQPYTPY-QYGUTFKISA-N","InChI=1S/C35H28N6O13S3/c1-18-13-23(55(45,46)47)9-12-26(18)38-40-31-29(56(48,49)50)16-19-14-21(7-10-24(19)33(31)42)36-35(44)37-22-8-11-25-20(15-22)17-30(57(51,52)53)32(34(25)43)41-39-27-5-3-4-6-28(27)54-2/h3-17,31-32H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b40-38+,41-39+","COc1ccccc1/N=N/C1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)C=C(C(C2=O)/N=N/c1ccc(cc1C)S(=O)(=O)O)S(=O)(=O)O","C35H28N6O13S3",0,"836.087647206","837.094923658","859.076868286","854.121472764","835.080370754",895.101500122,1.791,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91749",{"$error":"#N/A"},"Benzeneacetic acid, ?-amino-4-chloro-","Benzeneacetic acid,alpha-amino-4-chloro-","6212-33-5",{"$error":"#N/A"},"[NH3+][C@@H](C([O-])=O)c1ccc(Cl)cc1",false,"reach_annex_iii;cp_cat","QGJGBYXRJVIYGA-UHFFFAOYSA-N","InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","NC(c1ccc(cc1)Cl)C(=O)O","QGJGBYXRJVIYGA-SSDOTTSWSA-N","InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1","N[C@H](c1ccc(cc1)Cl)C(=O)O","C8H8Cl1N1O2",0,"185.024356216","186.031632668","208.013577296","203.058181774","184.017079764",244.038209132,-1.153,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100434",{"$error":"#N/A"},"2,2,2-trifluoro-1-(trifluoromethyl)ethyl toluene-p-sulphonate",{"$error":"#N/A"},"67674-48-0",{"$error":"#N/A"},"Cc1ccc(cc1)[S](=O)(=O)OC(C(F)(F)F)C(F)(F)F",false,"reach_annex_iii","QGSVBFAODCJVIZ-UHFFFAOYSA-N","InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3","FC(C(C(F)(F)F)OS(=O)(=O)c1ccc(cc1)C)(F)F","QGSVBFAODCJVIZ-UHFFFAOYSA-N","InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3","FC(C(C(F)(F)F)OS(=O)(=O)c1ccc(cc1)C)(F)F","C10H8F6O3S1",0,"322.009834046","323.017110498","344.999055126","340.043659604","321.002557594",381.023686962,3.908,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55658","55659","3-methyl-5-phenyl-1H-pyrazole","1H-Pyrazole,3-methyl-5-phenyl-","3347-62-4",{"$error":"#N/A"},"Cc1[nH]nc(c1)c2ccccc2;CC1=CC(=NN1)C1=CC=CC=C1",false,"reach_annex_iii;kemimarket","QHRSESMSOJZMCO-UHFFFAOYSA-N","InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)","Cc1[nH]nc(c1)c1ccccc1","QHRSESMSOJZMCO-UHFFFAOYSA-N","InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)","Cc1[nH]nc(c1)c1ccccc1","C10H10N2",0,"158.08439834","159.091674792","181.07361942","176.118223898","157.077121888",217.098251256,2.886,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72582","72583","[1,1'-Biphenyl]-4-carbonitrile, 4'-methyl-","4'-methyl[1,1'-biphenyl]-4-carbonitrile","50670-50-3",{"$error":"#N/A"},"CC1=CC=C(C=C1)C1=CC=C(C=C1)C#N;Cc1ccc(cc1)c2ccc(cc2)C#N",false,"kemimarket;reach_annex_iii","QIBWMVSMTSYUSK-UHFFFAOYSA-N","InChI=1S/C14H11N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h2-9H,1H3","N#Cc1ccc(cc1)c1ccc(cc1)C","QIBWMVSMTSYUSK-UHFFFAOYSA-N","InChI=1S/C14H11N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h2-9H,1H3","N#Cc1ccc(cc1)c1ccc(cc1)C","C14H11N1",0,"193.089149362","194.096425814","216.078370442","211.12297492","192.08187291",252.103002278,4.122,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58273",{"$error":"#N/A"},"Cyclohexane, 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)-","PERFLUOROMETHYLCYCLOHEXANE;Perfluoro(methylcyclohexane)","355-02-2",{"$error":"#N/A"},"FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F",false,"kemimarket;sfishfluoro;cosing;reach_annex_iii","QIROQPWSJUXOJC-UHFFFAOYSA-N","InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12","FC1(C(F)(F)F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F","QIROQPWSJUXOJC-UHFFFAOYSA-N","InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12","FC1(C(F)(F)F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F","C7F14",0,"349.9776448","350.984921252","372.96686588","368.011470358",{"$error":"#N/A"},408.991497716,6.304,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"emulsion stabilizer = 5","absorbent = 1; anticaking = 1; binding = 1; emulsionstabilising = 1; skinconditioning = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["2732","2733","Diphenyl-p-tolylphosphine",{"$error":"#N/A"},"1031-93-2",{"$error":"#N/A"},"CC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1;Cc1ccc(cc1)P(c2ccccc2)c3ccccc3",false,"kemimarket;reach_annex_iii","QJIMTLTYXBDJFC-UHFFFAOYSA-N","InChI=1S/C19H17P/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3","Cc1ccc(cc1)P(c1ccccc1)c1ccccc1","QJIMTLTYXBDJFC-UHFFFAOYSA-N","InChI=1S/C19H17P/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3","Cc1ccc(cc1)P(c1ccccc1)c1ccccc1","C19H17P1",0,"276.106787034","277.114063486","299.096008114","294.140612592","275.099510582",335.12063995,6.38,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107585","107586","Dipropyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate","dipropyl 3,4,5,6-tetrachlorophthalate","6928-67-2",{"$error":"#N/A"},"CCCOC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C(=O)OCCC;CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC",false,"stoffident;norman","QJRSPJSHRYYBJL-UHFFFAOYSA-N","InChI=1S/C14H14Cl4O4/c1-3-5-21-13(19)7-8(14(20)22-6-4-2)10(16)12(18)11(17)9(7)15/h3-6H2,1-2H3","CCCOC(=O)c1c(C(=O)OCCC)c(Cl)c(c(c1Cl)Cl)Cl","QJRSPJSHRYYBJL-UHFFFAOYSA-N","InChI=1S/C14H14Cl4O4/c1-3-5-21-13(19)7-8(14(20)22-6-4-2)10(16)12(18)11(17)9(7)15/h3-6H2,1-2H3","CCCOC(=O)c1c(C(=O)OCCC)c(Cl)c(c(c1Cl)Cl)Cl","C14H14Cl4O4",0,"385.964619768","386.97189622","408.953840848","403.998445326","384.957343316",444.978472684,5.944,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100756",{"$error":"#N/A"},"2-Furfuryleneoctanal.","2-furfuryleneoctanal;2-FURFURYLENEOCTANAL;Octanal, 2-(2-furanylmethylene)-","67801-17-6",{"$error":"#N/A"},"CCCCCC\\C(C=O)=C/c1occc1",false,"norman;cosing;reach_annex_iii;cp_cat","QKPFFKNZHHNNSQ-UHFFFAOYSA-N","InChI=1S/C13H18O2/c1-2-3-4-5-7-12(11-14)10-13-8-6-9-15-13/h6,8-11H,2-5,7H2,1H3","CCCCCCC(=Cc1ccco1)C=O","QKPFFKNZHHNNSQ-ZRDIBKRKSA-N","InChI=1S/C13H18O2/c1-2-3-4-5-7-12(11-14)10-13-8-6-9-15-13/h6,8-11H,2-5,7H2,1H3/b12-10+","CCCCCC/C(=C\\c1ccco1)/C=O","C13H18O2",0,"206.130679816","207.137956268","229.119900896","224.164505374","205.123403364",265.144532732,3.611,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73839",{"$error":"#N/A"},"Trimethyl[2-[(2-methyl-1-oxoallyl)amino]propyl]ammonium methyl sulphate",{"$error":"#N/A"},"51441-65-7",{"$error":"#N/A"},"CO[S]([O-])(=O)=O.CC(C[N+](C)(C)C)NC(=O)C(C)=C",true,"reach_annex_iii","QLBAQQCNCCHNEV-UHFFFAOYSA-O","InChI=1S/C10H20N2O/c1-8(2)10(13)11-9(3)7-12(4,5)6/h9H,1,7H2,2-6H3/p+1","CC(C[N+](C)(C)C)NC(=O)C(=C)C","QLBAQQCNCCHNEV-UHFFFAOYSA-O","InChI=1S/C10H20N2O/c1-8(2)10(13)11-9(3)7-12(4,5)6/h9H,1,7H2,2-6H3/p+1","CC(C[N+](C)(C)C)NC(=O)C(=C)C","C10H21N2O1",1,"185.165388312","186.172664764","208.154609392","203.19921387","184.15811186",244.179241228,0.305,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118978",{"$error":"#N/A"},"Propanamide","Propionamide","79-05-0",{"$error":"#N/A"},"CCC(N)=O",false,"kemimarket;reach_annex_iii","QLNJFJADRCOGBJ-UHFFFAOYSA-N","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","CCC(=O)N","QLNJFJADRCOGBJ-UHFFFAOYSA-N","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","CCC(=O)N","C3H7N1O1",0,"73.052763854","74.060040306","96.041984934","91.086589412","72.045487402",132.06661677,-0.555,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61091",{"$error":"#N/A"},"Methane, dichloro(methylsulfonyl)-","sulfon, 1,1-dichlorodimethyl-","37557-96-3",{"$error":"#N/A"},"CS(=O)(=O)C(Cl)Cl",false,"normanct15;norman","QMMFBGBMARGVFC-UHFFFAOYSA-N","InChI=1S/C2H4Cl2O2S/c1-7(5,6)2(3)4/h2H,1H3","ClC(S(=O)(=O)C)Cl","QMMFBGBMARGVFC-UHFFFAOYSA-N","InChI=1S/C2H4Cl2O2S/c1-7(5,6)2(3)4/h2H,1H3","ClC(S(=O)(=O)C)Cl","C2H4Cl2O2S1",0,"161.930905518","162.93818197","184.920126598","179.964731076","160.923629066",220.944758434,0.85,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56340",{"$error":"#N/A"},"(2-aminoethyl)trimethyl chloride hydrochloride",{"$error":"#N/A"},"3399-67-5",{"$error":"#N/A"},"[Cl-].C[N+](C)(C)CCN",false,"reach_annex_iii","QMRGNVUDLXOZPG-UHFFFAOYSA-N","InChI=1S/C5H15N2/c1-7(2,3)5-4-6/h4-6H2,1-3H3/q+1","NCC[N+](C)(C)C","QMRGNVUDLXOZPG-UHFFFAOYSA-N","InChI=1S/C5H15N2/c1-7(2,3)5-4-6/h4-6H2,1-3H3/q+1","NCC[N+](C)(C)C","C5H15N2",1,"103.1235235","104.130799952","126.11274458","121.157349058","102.116247048",162.137376416,-0.904,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118695","119554","Indoline-2-carboxylic acid","(S)-2,3-dihydro-1H-indole-2-carboxylic acid;1H-Indole-2-carboxylic acid, 2,3 dihydro [S];1H-Indole-2-carboxylic acid, 2,3-dihydro-, (2S)-","78348-24-0","79815-20-6","[O-]C(=O)[C@@H]1Cc2ccccc2N1;OC(=O)[C@@H]1Cc2ccccc2N1",false,"reach_annex_iii;norman","QNRXNRGSOJZINA-UHFFFAOYSA-N","InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)","OC(=O)C1Cc2c(N1)cccc2","QNRXNRGSOJZINA-QMMMGPOBSA-N","InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1","OC(=O)[C@@H]1Cc2c(N1)cccc2","C9H9N1O2",0,"163.063328538","164.07060499","186.052549618","181.097154096","162.056052086",222.077181454,0.999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71259","71260","2,3'-Dibromobiphenyl","1,1-Biphenyl, 2,3-dibromo-","49602-90-6",{"$error":"#N/A"},"BrC1=CC=CC(=C1)C1=CC=CC=C1Br;Brc1cccc(c1)c2ccccc2Br",false,"t3db;cp_cat","QNZTUODKOQEMNY-UHFFFAOYSA-N","InChI=1S/C12H8Br2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8H","Brc1cccc(c1)c1ccccc1Br","QNZTUODKOQEMNY-UHFFFAOYSA-N","InChI=1S/C12H8Br2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8H","Brc1cccc(c1)c1ccccc1Br","C12H8Br2",0,"309.899276056","310.906552508","332.888497136","327.933101614","308.891999604",368.913128972,5.558,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"automotive = 2; industrial_manufacturing_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["73738",{"$error":"#N/A"},"Mono-dodecyltin trichloride",{"$error":"#N/A"},"51375-45-2",{"$error":"#N/A"},"CCCCCCCCCCCC[Sn](Cl)(Cl)Cl",false,"efsa","QONBXEOLXRAITN-UHFFFAOYSA-K","InChI=1S/C12H25.3ClH.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;;;;/h1,3-12H2,2H3;3*1H;/q;;;;+3/p-3","CCCCCCCCCCCC[Sn](Cl)(Cl)Cl","QONBXEOLXRAITN-UHFFFAOYSA-K","InChI=1S/C12H25.3ClH.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;;;;/h1,3-12H2,2H3;3*1H;/q;;;;+3/p-3","CCCCCCCCCCCC[Sn](Cl)(Cl)Cl","C12H25Cl3Sn1",0,"394.00437863","395.011655082","416.99359971","412.038204188","392.997102178",453.018231546,8.312," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28973","28974","ethion monooxon","Ethion monooxon","17356-42-2",{"$error":"#N/A"},"CCO[P](=O)(OCC)SCS[P](=S)(OCC)OCC;CCOP(=O)(OCC)SCSP(=S)(OCC)OCC",false,"cp_cat;nemilist","QPNPEPLJFIUWDM-UHFFFAOYSA-N","InChI=1S/C9H22O5P2S3/c1-5-11-15(10,12-6-2)18-9-19-16(17,13-7-3)14-8-4/h5-9H2,1-4H3","CCOP(=O)(SCSP(=S)(OCC)OCC)OCC","QPNPEPLJFIUWDM-UHFFFAOYSA-N","InChI=1S/C9H22O5P2S3/c1-5-11-15(10,12-6-2)18-9-19-16(17,13-7-3)14-8-4/h5-9H2,1-4H3","CCOP(=O)(SCSP(=S)(OCC)OCC)OCC","C9H22O5P2S3",0,"368.010458974","369.017735426","390.999680054","386.044284532","367.003182522",427.02431189,3.027,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 38; food_residue = 24; detected = 10; drinking_water_contaminant = 10; food_additive = 2; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 62; ACToR UseDB = 1"]
["83989","83990","Diphenylmethyl [5S-(5a,6ß,7a)]-3-methoxy-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5-oxide","Diphenylmethyl [5R-(5a,6a,7ß)]-3-methoxy-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5-oxide","57562-02-4","57562-03-5","COC1=C(N2[C@@H](C(NC(=O)COc3ccccc3)C2=O)[S](=O)C1)C(=O)OC(c4ccccc4)c5ccccc5",false,"reach_annex_iii","QQAYRTHPIWQKCZ-UHFFFAOYSA-N","InChI=1S/C29H26N2O7S/c1-36-22-18-39(35)28-24(30-23(32)17-37-21-15-9-4-10-16-21)27(33)31(28)25(22)29(34)38-26(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)","COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(S(=O)C1)C(C2=O)NC(=O)COc1ccccc1","QQAYRTHPIWQKCZ-HNZQATFASA-N","InChI=1S/C29H26N2O7S/c1-36-22-18-39(35)28-24(30-23(32)17-37-21-15-9-4-10-16-21)27(33)31(28)25(22)29(34)38-26(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)/t24?,28-,39?/m1/s1","COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2[C@H](S(=O)C1)C(C2=O)NC(=O)COc1ccccc1","C29H26N2O7S1",0,"546.146071922","547.153348374","569.135293002","564.17989748","545.13879547",605.159924838,2.535,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28900",{"$error":"#N/A"},"2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (2E)-","ISOPROPYL TIGLATE;isopropyl 2-methylcrotonate;1-Methylethyl (E)-2-Methyl-2-butenoate;;Isopropyl 2-methylcrotonate","1733-25-1",{"$error":"#N/A"},"CC(C)OC(=O)C=C(C)C",false,"norman;cosing;reach_annex_iii;cp_cat","QQVQBUXUAZCLLZ-UHFFFAOYSA-N","InChI=1S/C8H14O2/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3","CC(OC(=O)C=C(C)C)C","QQVQBUXUAZCLLZ-UHFFFAOYSA-N","InChI=1S/C8H14O2/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3","CC(OC(=O)C=C(C)C)C","C8H14O2",0,"142.099379688","143.10665614","165.088600768","160.133205246","141.092103236",201.113232604,2.002,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95852",{"$error":"#N/A"},"Oxiconazole","(Z)-1-[2-(2,4-dichlorophenyl)-2-[[(2,4-dichlorophenyl)oxy]imino]ethyl]-1H-imidazole mononitrate","64211-46-7",{"$error":"#N/A"},"ClC1=CC(Cl)=C(CO\\N=C(\\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1",false,"t3db","QRJJEGAJXVEBNE-UHFFFAOYSA-N","InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2","Clc1ccc(c(c1)Cl)CON=C(c1ccc(cc1Cl)Cl)Cn1cncc1","QRJJEGAJXVEBNE-MOHJPFBDSA-N","InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-","Clc1ccc(c(c1)Cl)CO/N=C(\\c1ccc(cc1Cl)Cl)/Cn1cncc1","C18H13Cl4N3O1",0,"426.981272906","427.988549358","449.970493986","445.015098464","425.973996454",485.995125822,6.663,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144727",{"$error":"#N/A"},"Valiphenal metabolite (IR-5839)",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"Clc1ccc(cc1)C(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)CC(=O)O",false,"efsa","QRSGZUTWBYAKHI-UHFFFAOYSA-N","InChI=1S/C18H25ClN2O5/c1-10(2)16(21-18(25)26-11(3)4)17(24)20-14(9-15(22)23)12-5-7-13(19)8-6-12/h5-8,10-11,14,16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)","OC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C","QRSGZUTWBYAKHI-WMCAAGNKSA-N","InChI=1S/C18H25ClN2O5/c1-10(2)16(21-18(25)26-11(3)4)17(24)20-14(9-15(22)23)12-5-7-13(19)8-6-12/h5-8,10-11,14,16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)/t14?,16-/m0/s1","OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C","C18H25Cl1N2O5",0,"384.14519963","385.152476082","407.13442071","402.179025188","383.137923178",443.159052546,3.092,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69746",{"$error":"#N/A"},"2-(3-carboxycyclopentyl)-2-methylpropionic acid",{"$error":"#N/A"},"473-35-8",{"$error":"#N/A"},"CC(C)(C1CCC(C1)C(O)=O)C(O)=O",false,"reach_annex_iii","QSRHRQWRLFGZKS-UHFFFAOYSA-N","InChI=1S/C10H16O4/c1-10(2,9(13)14)7-4-3-6(5-7)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)","OC(=O)C1CCC(C1)C(C(=O)O)(C)C","QSRHRQWRLFGZKS-UHFFFAOYSA-N","InChI=1S/C10H16O4/c1-10(2,9(13)14)7-4-3-6(5-7)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)","OC(=O)C1CCC(C1)C(C(=O)O)(C)C","C10H16O4",0,"200.104858992","201.112135444","223.094080072","218.13868455","199.09758254",259.118711908,0.961,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11883","11884;58233;88050","Ethidium bromide","3,8-diamino-1-ethyl-6-phenylphenantridinium bromide;Ethidium;3,8-diamino-5-ethyl-6-phenylphenanthridinium chloride","1239-45-8","3546-21-2;602-52-8","[Br-].CC[N+]1=C(C2=CC=CC=C2)C2=CC(N)=CC=C2C2=CC=C(N)C=C12;[Br-].CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4;CC[N+]1=C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2;[Cl-].CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4",false,"kemimarket;nioshicsc;tox21sl;reach_annex_iii;cp_cat;mzclouddb","QTANTQQOYSUMLC-UHFFFAOYSA-O","InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1","CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2","QTANTQQOYSUMLC-UHFFFAOYSA-O","InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1","CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2","C21H20N3",1,"314.16572267","315.172999122","337.15494375","332.199548228","313.158446218",373.179575586,5.68,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136240",{"$error":"#N/A"},"Methyl octahydro-8,8-dimethyl-2-naphthoate",{"$error":"#N/A"},"93840-14-3",{"$error":"#N/A"},"COC(=O)C1CCC2=C(C1)C(C)(C)CCC2",false,"reach_annex_iii","QUDFFZGEPJMFBR-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-14(2)8-4-5-10-6-7-11(9-12(10)14)13(15)16-3/h11H,4-9H2,1-3H3","COC(=O)C1CCC2=C(C1)C(C)(C)CCC2","QUDFFZGEPJMFBR-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-14(2)8-4-5-10-6-7-11(9-12(10)14)13(15)16-3/h11H,4-9H2,1-3H3","COC(=O)C1CCC2=C(C1)C(C)(C)CCC2","C14H22O2",0,"222.161979944","223.169256396","245.151201024","240.195805502","221.154703492",281.17583286,3.266,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74063",{"$error":"#N/A"},"4,5-bis(1-phenylethyl)-o-xylene",{"$error":"#N/A"},"51580-93-9",{"$error":"#N/A"},"CC(c1ccccc1)c2cc(C)c(C)cc2C(C)c3ccccc3",false,"reach_annex_iii","QUJHQCRVGWYNKQ-UHFFFAOYSA-N","InChI=1S/C24H26/c1-17-15-23(19(3)21-11-7-5-8-12-21)24(16-18(17)2)20(4)22-13-9-6-10-14-22/h5-16,19-20H,1-4H3","Cc1cc(C(c2ccccc2)C)c(cc1C)C(c1ccccc1)C","QUJHQCRVGWYNKQ-UHFFFAOYSA-N","InChI=1S/C24H26/c1-17-15-23(19(3)21-11-7-5-8-12-21)24(16-18(17)2)20(4)22-13-9-6-10-14-22/h5-16,19-20H,1-4H3","Cc1cc(C(c2ccccc2)C)c(cc1C)C(c1ccccc1)C","C24H26",0,"314.203450832","315.210727284","337.192671912","332.23727639","313.19617438",373.217303748,7.678,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22683","22684","Phenol, 2,2'-sulfonylbis-","O,o'-sulphonylbisphenol","15038-67-2",{"$error":"#N/A"},"OC1=C(C=CC=C1)S(=O)(=O)C1=C(O)C=CC=C1;Oc1ccccc1[S](=O)(=O)c2ccccc2O",false,"kemimarket;reach_annex_iii","QUWAJPZDCZDTJS-UHFFFAOYSA-N","InChI=1S/C12H10O4S/c13-9-5-1-3-7-11(9)17(15,16)12-8-4-2-6-10(12)14/h1-8,13-14H","Oc1ccccc1S(=O)(=O)c1ccccc1O","QUWAJPZDCZDTJS-UHFFFAOYSA-N","InChI=1S/C12H10O4S/c13-9-5-1-3-7-11(9)17(15,16)12-8-4-2-6-10(12)14/h1-8,13-14H","Oc1ccccc1S(=O)(=O)c1ccccc1O","C12H10O4S1",0,"250.02997953","251.037255982","273.01920061","268.063805088","249.022703078",309.043832446,3.9,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["116023",{"$error":"#N/A"},"2,2,3-trichlorobutane-1,1-diol",{"$error":"#N/A"},"76-40-4",{"$error":"#N/A"},"CC(Cl)C(Cl)(Cl)C(O)O",false,"reach_annex_iii","QVYLNOUOIXTUGA-UHFFFAOYSA-N","InChI=1S/C4H7Cl3O2/c1-2(5)4(6,7)3(8)9/h2-3,8-9H,1H3","OC(C(C(Cl)C)(Cl)Cl)O","QVYLNOUOIXTUGA-UHFFFAOYSA-N","InChI=1S/C4H7Cl3O2/c1-2(5)4(6,7)3(8)9/h2-3,8-9H,1H3","OC(C(C(Cl)C)(Cl)Cl)O","C4H7Cl3O2",0,"191.951162594","192.958439046","214.940383674","209.984988152","190.943886142",250.96501551,1.183,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18809","18810;18811;18812","Amoxapine",{"$error":"#N/A"},"14028-44-5",{"$error":"#N/A"},"c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCNCC4;ClC1=CC=C2OC3=C(C=CC=C3)N=C(N3CCNCC3)C2=C1;ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1;Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1",false,"norman;kemimarket;mzclouddb;normanct15;oehha;stoffident;tox21sl;toxcast;t3db;reach_annex_iii;cp_cat","QWGDMFLQWFTERH-UHFFFAOYSA-N","InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2","Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCNCC1","QWGDMFLQWFTERH-UHFFFAOYSA-N","InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2","Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCNCC1","C17H16Cl1N3O1",0,"313.098189872","314.105466324","336.087410952","331.13201543","312.09091342",372.112042788,3.515,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 13; food = 2; adrenergic_uptake_inhibitor = 1; antidepressant = 1; discontinued = 1; dopamine_antagonist = 1; drug_ACToRUseDB = 1; neurotransmitter_uptake_inhibitor = 1; serotonin_uptake_inhibitor = 1","ACToR Assays and Lists = 10; Drugbank = 5; ACToR UseDB = 1"]
["6504",{"$error":"#N/A"},"N,N'-but-2-enylidenebis(methylamine)","2-Butene-1,4-diamine, N,N'-dimethyl-","111-72-8",{"$error":"#N/A"},"CNCC=CCNC",false,"kemimarket","QXDVFQAKOKIPCM-UHFFFAOYSA-N","InChI=1S/C6H14N2/c1-7-5-3-4-6-8-2/h3-4,7-8H,5-6H2,1-2H3","CNCC=CCNC","QXDVFQAKOKIPCM-UHFFFAOYSA-N","InChI=1S/C6H14N2/c1-7-5-3-4-6-8-2/h3-4,7-8H,5-6H2,1-2H3","CNCC=CCNC","C6H14N2",0,"114.115698468","115.12297492","137.104919548","132.149524026","113.108422016",173.129551384,0.038,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135014","135015","Quinoline, 2,7-dimethyl-","2,7-dimethylquinoline","93-37-8",{"$error":"#N/A"},"CC1=CC=C2C=CC(C)=NC2=C1;Cc1ccc2ccc(C)nc2c1",false,"kemimarket;reach_annex_iii","QXKPLNCZSFACPU-UHFFFAOYSA-N","InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3","Cc1ccc2c(c1)nc(cc2)C","QXKPLNCZSFACPU-UHFFFAOYSA-N","InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3","Cc1ccc2c(c1)nc(cc2)C","C11H11N1",0,"157.089149362","158.096425814","180.078370442","175.12297492","156.08187291",216.103002278,2.877,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98804","110615","Ethyl 5-oxo-DL-prolinate","ETHYL PCA;Ethyl 5-oxo-L-prolinate","66183-71-9","7149-65-7","CCOC(=O)C1CCC(=O)N1",false,"reach_annex_iii;norman;cosing","QYJOOVQLTTVTJY-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)","CCOC(=O)C1CCC(=O)N1","QYJOOVQLTTVTJY-UHFFFAOYSA-N","InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)","CCOC(=O)C1CCC(=O)N1","C7H11N1O3",0,"157.073893222","158.081169674","180.063114302","175.10771878","156.06661677",216.087746138,-0.0830000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108438",{"$error":"#N/A"},"Dimethyl (2,4,4-trimethylpentyl)succinate, didehydro derivative",{"$error":"#N/A"},"69929-08-4",{"$error":"#N/A"},"COC(=O)CC(\\C=C(C)/CC(C)(C)C)C(=O)OC",false,"reach_annex_iii","QYUHOAGZCHWQNR-UHFFFAOYSA-N","InChI=1S/C14H24O4/c1-10(9-14(2,3)4)7-11(13(16)18-6)8-12(15)17-5/h7,11H,8-9H2,1-6H3","COC(=O)C(C=C(CC(C)(C)C)C)CC(=O)OC","QYUHOAGZCHWQNR-YFHOEESVSA-N","InChI=1S/C14H24O4/c1-10(9-14(2,3)4)7-11(13(16)18-6)8-12(15)17-5/h7,11H,8-9H2,1-6H3/b10-7-","COC(=O)C(/C=C(\\CC(C)(C)C)/C)CC(=O)OC","C14H24O4",0,"256.167459248","257.1747357","279.156680328","274.201284806","255.160182796",315.181312164,3.271,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109418",{"$error":"#N/A"},"(E)-16-chlorohexadec-5-en-9-yne",{"$error":"#N/A"},"70682-66-5",{"$error":"#N/A"},"CCCC/C=C/CCC#CCCCCCCCl",false,"reach_annex_iii","QZOPJHLCHHFHTC-UHFFFAOYSA-N","InChI=1S/C16H27Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6H,2-4,7-8,11-16H2,1H3","CCCCC=CCCC#CCCCCCCCl","QZOPJHLCHHFHTC-AATRIKPKSA-N","InChI=1S/C16H27Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6H,2-4,7-8,11-16H2,1H3/b6-5+","CCCC/C=C/CCC#CCCCCCCCl","C16H27Cl1",0,"254.180128574","255.187405026","277.169349654","272.213954132","253.172852122",313.19398149,7.427,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97217","97218;109443","6-Benzothiazolesulfonic acid, 2-[[4-[[(2-chlorophenyl)methyl]ethylamino]-2-methylphenyl]azo]-","2-[[4-[[(2-chlorobenzyl)]ethylamino]-o-tolyl]azo]benzothiazole-6-sulphonic acid;Sodium 2-[[4-[(2-chlorobenzyl)ethylamino]-m-tolyl]azo]benzothiazole-6-sulphonate","65072-41-5","70693-60-6","CCN(CC1=C(Cl)C=CC=C1)C1=CC(C)=C(C=C1)N=NC1=NC2=CC=C(C=C2S1)S(O)(=O)=O;CCN(Cc1ccccc1Cl)c2ccc(N=Nc3sc4cc(ccc4n3)[S](O)(=O)=O)c(C)c2;[Na+].CCN(Cc1ccccc1Cl)c2ccc(N=Nc3sc4cc(ccc4n3)[S]([O-])(=O)=O)c(C)c2",false,"kemimarket;reach_annex_iii","RAEKJFJPNAEJQQ-UHFFFAOYSA-N","InChI=1S/C23H21ClN4O3S2/c1-3-28(14-16-6-4-5-7-19(16)24)17-8-10-20(15(2)12-17)26-27-23-25-21-11-9-18(33(29,30)31)13-22(21)32-23/h4-13H,3,14H2,1-2H3,(H,29,30,31)","CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)O)Cc1ccccc1Cl","RAEKJFJPNAEJQQ-UHFFFAOYSA-N","InChI=1S/C23H21ClN4O3S2/c1-3-28(14-16-6-4-5-7-19(16)24)17-8-10-20(15(2)12-17)26-27-23-25-21-11-9-18(33(29,30)31)13-22(21)32-23/h4-13H,3,14H2,1-2H3,(H,29,30,31)","CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)O)Cc1ccccc1Cl","C23H21Cl1N4O3S2",0,"500.074359742","501.081636194","523.063580822","518.1081853","499.06708329",559.088212658,5.836,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5957",{"$error":"#N/A"},"Tetrahydrothiophene","Thiophene, tetrahydro-;tetrahydrothiophene","110-01-0",{"$error":"#N/A"},"C1CCSC1",false,"heromap;kemimarket;nioshicsc;pprtvweb;stoffident;efsa;norman;cp_cat;oecd_hpv","RAOIDOHSFRTOEL-UHFFFAOYSA-N","InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2","C1CCCS1","RAOIDOHSFRTOEL-UHFFFAOYSA-N","InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2","C1CCCS1","C4H8S1",0,"88.034670986","89.041947438","111.023892066","106.068496544","87.027394534",147.048523902,1.687,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 15","flavorant = 15","manufacturing = 5; chemical = 3; flavor = 3; food_additive = 3; consumer_use = 2; fragrance = 2; food_additive_ACToRUseDB = 1; fuel = 1; gas = 1; industrial_manufacturing_ACToRUseDB = 1; oil = 1","ACToR Assays and Lists = 3; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 3; SPIN NACE = 3; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; SPIN UC62 = 1"]
["41114",{"$error":"#N/A"},"FOSCOLIC ACID",{"$error":"#N/A"},"2398-95-0",{"$error":"#N/A"},"CC(O)(C(O)=O)[P](O)(=O)C(C)(O)C(O)=O",false,"cp_cat","RBMHUYBJIYNRLY-UHFFFAOYSA-N","InChI=1S/C6H11O8P/c1-5(11,3(7)8)15(13,14)6(2,12)4(9)10/h11-12H,1-2H3,(H,7,8)(H,9,10)(H,13,14)","OC(=O)C(P(=O)(C(C(=O)O)(O)C)O)(O)C","RBMHUYBJIYNRLY-UHFFFAOYSA-N","InChI=1S/C6H11O8P/c1-5(11,3(7)8)15(13,14)6(2,12)4(9)10/h11-12H,1-2H3,(H,7,8)(H,9,10)(H,13,14)","OC(=O)C(P(=O)(C(C(=O)O)(O)C)O)(O)C","C6H11O8P1",0,"242.019153802","243.026430254","265.008374882","260.05297936","241.01187735",301.033006718,-3.331,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124836",{"$error":"#N/A"},"2,2',3,4',5,5',6-Heptabromobiphenyl",{"$error":"#N/A"},"84303-49-1",{"$error":"#N/A"},"BrC1=CC(Br)=C(C=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br",false,"t3db","RBWZYLZOKXWBII-UHFFFAOYSA-N","InChI=1S/C12H3Br7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H","Brc1cc(Br)c(cc1c1c(Br)c(Br)cc(c1Br)Br)Br","RBWZYLZOKXWBII-UHFFFAOYSA-N","InChI=1S/C12H3Br7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H","Brc1cc(Br)c(cc1c1c(Br)c(Br)cc(c1Br)Br)Br","C12H3Br7",0,"699.451840396","700.459116848","722.441061476","717.485665954","698.444563944",758.465693312,9.548,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55122","55123","Paclitaxel","paclitaxel;(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-Dodecahydro-4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate, 12-benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenylisoserine","33069-62-4",{"$error":"#N/A"},"CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1;CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C",false,"norman;reach_annex_iii;cp_cat","RCINICONZNJXQF-UHFFFAOYSA-N","InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)","CC(=O)OC1C(=O)C2(C)C(O)CC3C(C2C(C2(C(C1=C(C)C(OC(=O)C(C(c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C","RCINICONZNJXQF-VAZQATRQSA-N","InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1","CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C","C47H51N1O14",0,"853.330955322","854.338231774","876.320176402","871.36478088","852.32367887",912.344808238,2.962,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62738","62740","Cephradine","cefradine;Cefradine","38821-53-3",{"$error":"#N/A"},"CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O;O.O.CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O",false,"itnantibiotic;kemimarket;stoffident;tox21sl;reach_annex_iii;cp_cat","RDLPVSKMFDYCOR-UHFFFAOYSA-N","InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)","O=C(C(C1=CCC=CC1)N)NC1C(=O)N2C1SCC(=C2C(=O)O)C","RDLPVSKMFDYCOR-UEKVPHQBSA-N","InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","O=C([C@@H](C1=CCC=CC1)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C","C16H19N3O4S1",0,"349.109626848","350.1169033","372.098847928","367.143452406","348.102350396",408.123479764,-2.462,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 7; antibiotic = 1; cephalosporin = 1; discontinued = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 5; Drugbank = 2; ACToR UseDB = 1"]
["18666","18667","4-Chlorophenylurea","(4-chlorophenyl)urea","140-38-5",{"$error":"#N/A"},"NC(=O)NC1=CC=C(Cl)C=C1;NC(=O)Nc1ccc(Cl)cc1",false,"kemimarket;reach_annex_iii;cp_cat","RECCURWJDVZHIH-UHFFFAOYSA-N","InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)","NC(=O)Nc1ccc(cc1)Cl","RECCURWJDVZHIH-UHFFFAOYSA-N","InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)","NC(=O)Nc1ccc(cc1)Cl","C7H7Cl1N2O1",0,"170.024690574","171.031967026","193.013911654","188.058516132","169.017414122",229.03854349,1.02,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 4; food_additive = 2; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 5; ACToR UseDB = 1"]
["23728","43058;52954;133444;133445;133446","N-benzyl-4,5-dihydro-N-phenyl-1H-imidazole-2-methylamine monophosphate","Antazoline hydrochloride;Antazoline mesylate;Antazoline;antazoline","154-68-7","2508-72-7;3131-32-6;91-75-8","O[P](O)(O)=O.C1CN=C(CN(Cc2ccccc2)c3ccccc3)N1;[H+].[Cl-].C1CN=C(CN(Cc2ccccc2)c3ccccc3)N1;C[S](O)(=O)=O.C1CN=C(CN(Cc2ccccc2)c3ccccc3)N1;C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1;C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1",false,"reach_annex_iii;cp_cat;kemimarket;normanct15;stoffident;norman","REYFJDPCWQRWAA-UHFFFAOYSA-N","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1","REYFJDPCWQRWAA-UHFFFAOYSA-N","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1","C17H19N3",0,"265.157897638","266.16517409","288.147118718","283.191723196","264.150621186",324.171750554,3.373,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 7; antiallergic = 1; antihistamine = 1; drug_ACToRUseDB = 1; histamine_antagonist = 1","ACToR Assays and Lists = 4; Drugbank = 3; ACToR UseDB = 1"]
["138503",{"$error":"#N/A"},"(2E,6Z)-dodeca-2,6-dienoic acid",{"$error":"#N/A"},"94088-26-3",{"$error":"#N/A"},"CCCCC/C=C/CC/C=C/C(O)=O",false,"reach_annex_iii","RFHKVLKBWQIQDY-UHFFFAOYSA-N","InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)","CCCCCC=CCCC=CC(=O)O","RFHKVLKBWQIQDY-MVQNEBOGSA-N","InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6+,11-10+","CCCCC/C=C/CC/C=C/C(=O)O","C12H20O2",0,"196.14632988","197.153606332","219.13555096","214.180155438","195.139053428",255.160182796,4.667,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42837","42838","2'-deoxy-5-methylcytidine 5'-monophosphate","Deoxy-5-methylcytidylic acid","2498-41-1",{"$error":"#N/A"},"CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N;CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N=C1N",false,"reach_annex_iii;kemimarket","RGDVNLHBCKWZDA-UHFFFAOYSA-N","InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)","OC1CC(OC1COP(=O)(O)O)n1cc(C)c(nc1=O)N","RGDVNLHBCKWZDA-XLPZGREQSA-N","InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1","O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(nc1=O)N","C10H16N3O7P1",0,"321.072586372","322.079862824","344.061807452","339.10641193","320.06530992",380.086439288,-1.816,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129452","129453","Hexaflumuron","hexafluoron;1-(3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea/ Hexaflumuron;hexaflumuron","86479-06-3",{"$error":"#N/A"},"FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl;FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl",false,"dntscreen;kemimarket;nioshicsc;sfishfluoro;stoffident;swisspest;tox21sl;toxcast;ujibade;norman;reach_annex_iii;cp_cat;tedx2","RGNPBRKPHBKNKX-UHFFFAOYSA-N","InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)","O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F","RGNPBRKPHBKNKX-UHFFFAOYSA-N","InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)","O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F","C16H8Cl2F6N2O3",0,"459.981616756","460.988893208","482.970837836","478.015442314","458.974340304",518.995469672,6.61,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 26; active_ingredient = 6; biocide = 2; food_residue = 2; pesticide_ACToRUseDB = 1; pesticide_conventional = 1","ACToR Assays and Lists = 28; ACToR UseDB = 1"]
["4995",{"$error":"#N/A"},"Carbonazidic acid, 1,1-dimethylethyl ester","tert-butyl azidoformate","1070-19-5",{"$error":"#N/A"},"CC(C)(C)OC(=O)N=[N+]=[N-]",false,"kemimarket;reach_annex_iii","RGWZXAHEKPZXML-UHFFFAOYSA-N","InChI=1S/C5H10N3O2/c1-5(2,3)10-4(9)7-8-6/h6H,1-3H3/q+1","O=C(N=[N+]=N)OC(C)(C)C","RGWZXAHEKPZXML-UHFFFAOYSA-N","InChI=1S/C5H10N3O2/c1-5(2,3)10-4(9)7-8-6/h6H,1-3H3/q+1","O=C(N=[N+]=N)OC(C)(C)C","C5H10N3O2",1,"144.07730159","145.084578042","167.06652267","162.111127148","143.070025138",203.091154506,1.603,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115103","115104","4-Chlorodibenzofuran","4-monochlorodibenzofuran","74992-96-4",{"$error":"#N/A"},"ClC1=C2OC3=CC=CC=C3C2=CC=C1;Clc1cccc2c1oc3ccccc23",false,"t3db;tedx2","RHRYBWFAHXCUCR-UHFFFAOYSA-N","InChI=1S/C12H7ClO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H","Clc1cccc2c1oc1c2cccc1","RHRYBWFAHXCUCR-UHFFFAOYSA-N","InChI=1S/C12H7ClO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H","Clc1cccc2c1oc1c2cccc1","C12H7Cl1O1",0,"202.018542554","203.025819006","225.007763634","220.052368112","201.011266102",261.03239547,4.043,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138218",{"$error":"#N/A"},"Ethyl undec-10-ynoate",{"$error":"#N/A"},"94030-75-8",{"$error":"#N/A"},"CCOC(=O)CCCCCCCCC#C",false,"kemimarket;reach_annex_iii","RIINEWTVKLQWOS-UHFFFAOYSA-N","InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h1H,4-12H2,2H3","C#CCCCCCCCCC(=O)OCC","RIINEWTVKLQWOS-UHFFFAOYSA-N","InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h1H,4-12H2,2H3","C#CCCCCCCCCC(=O)OCC","C13H22O2",0,"210.161979944","211.169256396","233.151201024","228.195805502","209.154703492",269.17583286,4.334,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["131219",{"$error":"#N/A"},"N,N''-Hexane-1,6-diylbis(N'-hexylurea)","N,N''-hexane-1,6-diylbis[N'-hexylurea]","89307-23-3",{"$error":"#N/A"},"CCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCC",false,"kemimarket","RIQWMBYGUHQQOS-UHFFFAOYSA-N","InChI=1S/C20H42N4O2/c1-3-5-7-11-15-21-19(25)23-17-13-9-10-14-18-24-20(26)22-16-12-8-6-4-2/h3-18H2,1-2H3,(H2,21,23,25)(H2,22,24,26)","CCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCC","RIQWMBYGUHQQOS-UHFFFAOYSA-N","InChI=1S/C20H42N4O2/c1-3-5-7-11-15-21-19(25)23-17-13-9-10-14-18-24-20(26)22-16-12-8-6-4-2/h3-18H2,1-2H3,(H2,21,23,25)(H2,22,24,26)","CCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCC","C20H42N4O2",0,"370.330776624","371.338053076","393.319997704","388.364602182","369.323500172",429.34462954,4.898,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39489",{"$error":"#N/A"},"Decanamide, N-[3-(dimethylamino)propyl]-","N-[3-(dimethylamino)propyl]decan-1-amide","22890-11-5",{"$error":"#N/A"},"CCCCCCCCCC(=O)NCCCN(C)C",false,"kemimarket;reach_annex_iii;cp_cat","RJKMWJVKIHZOSU-UHFFFAOYSA-N","InChI=1S/C15H32N2O/c1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2)3/h4-14H2,1-3H3,(H,16,18)","CCCCCCCCCC(=O)NCCCN(C)C","RJKMWJVKIHZOSU-UHFFFAOYSA-N","InChI=1S/C15H32N2O/c1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2)3/h4-14H2,1-3H3,(H,16,18)","CCCCCCCCCC(=O)NCCCN(C)C","C15H32N2O1",0,"256.251463664","257.258740116","279.240684744","274.285289222","255.244187212",315.26531658,4.157,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; chemical = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["46190","46191","6:2 Fluorotelomer thiocyate","Thiocyanic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester","26650-09-9",{"$error":"#N/A"},"FC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)CCSC#N;FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC#N",false,"norman;pfastrier;sfishfluoro","RJSWEHLKQSQEHW-UHFFFAOYSA-N","InChI=1S/C9H4F13NS/c10-4(11,1-2-24-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2","N#CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","RJSWEHLKQSQEHW-UHFFFAOYSA-N","InChI=1S/C9H4F13NS/c10-4(11,1-2-24-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2","N#CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C9H4F13N1S1",0,"404.985686468","405.99296292","427.974907548","423.019512026","403.978410016",463.999539384,6.67,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33813",{"$error":"#N/A"},"ICOFUNGIPEN",{"$error":"#N/A"},"198022-65-0",{"$error":"#N/A"},"N[C@H]1CC(=C)C[C@H]1C(O)=O",false,"cp_cat","RKOUGZGFAYMUIO-UHFFFAOYSA-N","InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)","C=C1CC(C(C1)C(=O)O)N","RKOUGZGFAYMUIO-RITPCOANSA-N","InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1","C=C1C[C@@H]([C@@H](C1)C(=O)O)N","C7H11N1O2",0,"141.078978602","142.086255054","164.068199682","159.11280416","140.07170215",200.092831518,-0.235,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["52151",{"$error":"#N/A"},"ACRYLOYLOXYETHYL PHTHALATE","2-acryloyloxyethyl hydrogen phthalate","30697-40-6",{"$error":"#N/A"},"OC(=O)c1ccccc1C(=O)OCCOC(=O)C=C",false,"cosing;reach_annex_iii","RKYJPYDJNQXILT-UHFFFAOYSA-N","InChI=1S/C13H12O6/c1-2-11(14)18-7-8-19-13(17)10-6-4-3-5-9(10)12(15)16/h2-6H,1,7-8H2,(H,15,16)","C=CC(=O)OCCOC(=O)c1ccccc1C(=O)O","RKYJPYDJNQXILT-UHFFFAOYSA-N","InChI=1S/C13H12O6/c1-2-11(14)18-7-8-19-13(17)10-6-4-3-5-9(10)12(15)16/h2-6H,1,7-8H2,(H,15,16)","C=CC(=O)OCCOC(=O)c1ccccc1C(=O)O","C13H12O6",0,"264.063388104","265.070664556","287.052609184","282.097213662","263.056111652",323.07724102,1.896,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"monomer = 1","monomer = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["17229","17230","Trilostane",{"$error":"#N/A"},"13647-35-3",{"$error":"#N/A"},"C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=C(C[C@]35C)C#N)O)[C@@H]1CC[C@@H]2O;C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O",false,"reach_annex_iii;cp_cat;kemimarket;mzclouddb;oehha;tox21sl;toxcast","RLQVKDVIBJCQGE-UHFFFAOYSA-N","InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h11-15,17,22H,3-9H2,1-2H3","N#CC1CC2(C)C3CCC4(C(C3CCC32C(C1=O)O3)CCC4O)C","RLQVKDVIBJCQGE-WDUCDQOOSA-N","InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h11-15,17,22H,3-9H2,1-2H3/t11?,12-,13-,14-,15-,17+,18-,19+,20+/m0/s1","N#CC1C[C@]2(C)[C@H]3CC[C@]4([C@H]([C@@H]3CC[C@]32[C@@H](C1=O)O3)CC[C@@H]4O)C","C20H27N1O3",0,"329.199093734","330.206370186","352.188314814","347.232919292","328.191817282",388.21294665,2.06,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109171",{"$error":"#N/A"},"Aluminium monostearate","ALUMINUM STEARATE;dihydroxyaluminium stearate","7047-84-9",{"$error":"#N/A"},"O.O.CCCCCCCCCCCCCCCCCC(=O)O[Al]",false,"t3db","RMHMCAVBXYSACO-UHFFFAOYSA-M","InChI=1S/C18H36O2.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1","CCCCCCCCCCCCCCCCCC(=O)O[Al]\t|^3:20|","RMHMCAVBXYSACO-UHFFFAOYSA-M","InChI=1S/C18H36O2.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1","CCCCCCCCCCCCCCCCCC(=O)O[Al]\t|^3:19|","C18H35Al1O2",0,"310.24524399","311.252520442","333.23446507","328.279069548","309.237967538",369.259096906,9.061," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92354",{"$error":"#N/A"},"Isopropyl formate","isopropyl formate","625-55-8",{"$error":"#N/A"},"CC(C)OC=O",false,"kemimarket;tox21sl;toxcast;reach_annex_iii;cp_cat","RMOUBSOVHSONPZ-UHFFFAOYSA-N","InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3","O=COC(C)C","RMOUBSOVHSONPZ-UHFFFAOYSA-N","InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3","O=COC(C)C","C4H8O2",0,"88.052429496","89.059705948","111.041650576","106.086255054","87.045153044",147.066282412,0.888,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 5","flavorant = 5","food_additive = 2; food_contact = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["97078","102202","2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]trimethylammonium chloride","2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]trimethylammonium benzoate","64992-16-1","68072-51-5","[Cl-].CCN(CC)c1ccc(cc1)\\C=C(C#N)\\C(=O)OCC[N+](C)(C)C;CCN(CC)c1ccc(cc1)\\C=C(C#N)\\C(=O)OCC[N+](C)(C)C.[O-]C(=O)c2ccccc2",false,"reach_annex_iii","RNQCBSLDBJGGLP-UHFFFAOYSA-N","InChI=1S/C19H28N3O2/c1-6-21(7-2)18-10-8-16(9-11-18)14-17(15-20)19(23)24-13-12-22(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3/q+1","CCN(c1ccc(cc1)C=C(C(=O)OCC[N+](C)(C)C)C#N)CC","RNQCBSLDBJGGLP-SAPNQHFASA-N","InChI=1S/C19H28N3O2/c1-6-21(7-2)18-10-8-16(9-11-18)14-17(15-20)19(23)24-13-12-22(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3/q+1/b17-14+","CCN(c1ccc(cc1)/C=C(/C(=O)OCC[N+](C)(C)C)\\C#N)CC","C19H28N3O2",1,"330.218152166","331.225428618","353.207373246","348.251977724","329.210875714",389.232005082,2.588,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124285",{"$error":"#N/A"},"1-(2-nitrophenyl)ethyl acrylate",{"$error":"#N/A"},"84041-65-6",{"$error":"#N/A"},"CC(OC(=O)C=C)c1ccccc1[N+]([O-])=O",false,"reach_annex_iii","RNYPOUOIGJXNMU-UHFFFAOYSA-N","InChI=1S/C11H11NO4/c1-3-11(13)16-8(2)9-6-4-5-7-10(9)12(14)15/h3-8H,1H2,2H3","C=CC(=O)OC(c1ccccc1[N+](=O)[O-])C","RNYPOUOIGJXNMU-UHFFFAOYSA-N","InChI=1S/C11H11NO4/c1-3-11(13)16-8(2)9-6-4-5-7-10(9)12(14)15/h3-8H,1H2,2H3","C=CC(=O)OC(c1ccccc1[N+](=O)[O-])C","C11H11N1O4",0,"221.068807842","222.076084294","244.058028922","239.1026334","220.06153139",280.082660758,2.661,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124902","124903","Bithionoloxide","bithionoloxide","844-26-8",{"$error":"#N/A"},"OC1=C(Cl)C=C(Cl)C=C1S(=O)C1=CC(Cl)=CC(Cl)=C1O;Oc1c(Cl)cc(Cl)cc1[S](=O)c2cc(Cl)cc(Cl)c2O",false,"kemimarket;reach_annex_iii;cp_cat","RPAJWWXZIQJVJF-UHFFFAOYSA-N","InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H","Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O","RPAJWWXZIQJVJF-UHFFFAOYSA-N","InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H","Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O","C12H6Cl4O3S1",0,"369.879175622","370.886452074","392.868396702","387.91300118","368.87189917",428.893028538,4.722,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["78354",{"$error":"#N/A"},"3-hydroxy-1-methylindoline-5,6-dione",{"$error":"#N/A"},"54-06-8",{"$error":"#N/A"},"CN1CC(O)C2=CC(=O)C(=O)C=C12",false,"reach_annex_iii","RPHLQSHHTJORHI-UHFFFAOYSA-N","InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3","OC1CN(C2=CC(=O)C(=O)C=C12)C","RPHLQSHHTJORHI-UHFFFAOYSA-N","InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3","OC1CN(C2=CC(=O)C(=O)C=C12)C","C9H9N1O3",0,"179.058243158","180.06551961","202.047464238","197.092068716","178.050966706",238.072096074,-0.537,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28776",{"$error":"#N/A"},"16-hydroxyhexadec-9-enoic acid",{"$error":"#N/A"},"17278-80-7",{"$error":"#N/A"},"OCCCCCC/C=C/CCCCCCCC(O)=O",false,"reach_annex_iii","RPQJFAIEPUKQHK-UHFFFAOYSA-N","InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)","OCCCCCCC=CCCCCCCCC(=O)O","RPQJFAIEPUKQHK-HNQUOIGGSA-N","InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)/b3-1+","OCCCCCC/C=C/CCCCCCCC(=O)O","C16H30O3",0,"270.21949482","271.226771272","293.2087159","288.253320378","269.212218368",329.233347736,5.289,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42024","42025","4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile","4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile","24476-55-9",{"$error":"#N/A"},"CC1=CC=C(C=C1)S(=O)(=O)N1CCC(CC1)(C#N)C1=CC=CC=C1;Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)(C#N)c3ccccc3",false,"kemimarket;reach_annex_iii","RQTVIKMRXYJTDX-UHFFFAOYSA-N","InChI=1S/C19H20N2O2S/c1-16-7-9-18(10-8-16)24(22,23)21-13-11-19(15-20,12-14-21)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3","N#CC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1","RQTVIKMRXYJTDX-UHFFFAOYSA-N","InChI=1S/C19H20N2O2S/c1-16-7-9-18(10-8-16)24(22,23)21-13-11-19(15-20,12-14-21)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3","N#CC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1","C19H20N2O2S1",0,"340.12454863","341.131825082","363.11376971","358.158374188","339.117272178",399.138401546,3.481,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["19294","138691","Hydrazinoacetic acid","Sodium hydrazinoacetate","14150-64-2","94107-53-6","NNCC(O)=O;[Na+].NNCC([O-])=O",false,"kemimarket;reach_annex_iii","RRBZUCWNYQUCTR-UHFFFAOYSA-N","InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4H,1,3H2,(H,5,6)","NNCC(=O)O","RRBZUCWNYQUCTR-UHFFFAOYSA-N","InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4H,1,3H2,(H,5,6)","NNCC(=O)O","C2H6N2O2",0,"90.042927452","91.050203904","113.032148532","108.07675301","89.035651",149.056780368,-1.408,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71858","71859;78845","2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]-","N-(4-hydroxyphenyl)-p-benzoquinone monoimine;N-(4-sodiooxyphenyl)-p-benzoquinone monoimine","500-85-6","5418-32-6","OC1=CC=C(C=C1)N=C1C=CC(=O)C=C1;Oc1ccc(cc1)N=C2C=CC(=O)C=C2;[Na+].[O-]c1ccc(cc1)N=C2C=CC(=O)C=C2",false,"kemimarket;reach_annex_iii","RSAZYXZUJROYKR-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","O=C1C=CC(=Nc2ccc(cc2)O)C=C1","RSAZYXZUJROYKR-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","O=C1C=CC(=Nc2ccc(cc2)O)C=C1","C12H9N1O2",0,"199.063328538","200.07060499","222.052549618","217.097154096","198.056052086",258.077181454,1.024,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44671",{"$error":"#N/A"},"N-hydroxypropionamide","Propionohydroxamic acid","2580-63-4",{"$error":"#N/A"},"CCC(=O)NO",false,"kemimarket;reach_annex_iii","RSIPQHOWTCNEBI-UHFFFAOYSA-N","InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)","CCC(=O)NO","RSIPQHOWTCNEBI-UHFFFAOYSA-N","InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)","CCC(=O)NO","C3H7N1O2",0,"89.047678474","90.054954926","112.036899554","107.081504032","88.040402022",148.06153139,-0.475,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["120512",{"$error":"#N/A"},"Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1?,2?,4a?,4b?,10?)-, mixt. with (1?,2?,4a?,4b?,10?)-2,4a-dihydroxy-1-methyl-8-methylenegibbane-1,10-dicarboxylic acid 1,4a-lactone",{"$error":"#N/A"},"8030-53-3",{"$error":"#N/A"},"C[C@]12[C@@H](O)CC[C@@]3(OC1=O)[C@@H]4CC[C@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O.C[C@]67[C@@H](O)C=C[C@@]8(OC6=O)[C@@H]9CC[C@H]%10C[C@]9(CC%10=C)[C@H]([C@H]78)C(O)=O",true,"cp_cat","RSQSQJNRHICNNH-UHFFFAOYSA-N","InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)","C=C1CC23CC1CCC3C13C(C2C(=O)O)C(C)(C(CC1)O)C(=O)O3","RSQSQJNRHICNNH-OZGZIUBOSA-N","InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13+,14+,17+,18-,19+/m0/s1","C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)[C@@](C)([C@H](CC1)O)C(=O)O3","C19H24O5",0,"332.162373868","333.16965032","355.151594948","350.196199426","331.155097416",391.176226784,1.909,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84407",{"$error":"#N/A"},"Dodecylethyl[3-[(2-ethylhexyl)oxy]-3-oxopropyl]sulphonium tetrafluoroborate(1-)",{"$error":"#N/A"},"57876-06-9",{"$error":"#N/A"},"[B+3].[F-].[F-].[F-].[F-].CCCCCCCCCCCC[S+](CC)CCC(=O)OCC(CC)CCCC",false,"reach_annex_iii","RTRRBPLRQRFEMZ-UHFFFAOYSA-N","InChI=1S/C25H51O2S/c1-5-9-11-12-13-14-15-16-17-18-21-28(8-4)22-20-25(26)27-23-24(7-3)19-10-6-2/h24H,5-23H2,1-4H3/q+1","CCCCCCCCCCCC[S+](CCC(=O)OCC(CCCC)CC)CC","RTRRBPLRQRFEMZ-UHFFFAOYSA-N","InChI=1S/C25H51O2S/c1-5-9-11-12-13-14-15-16-17-18-21-28(8-4)22-20-25(26)27-23-24(7-3)19-10-6-2/h24H,5-23H2,1-4H3/q+1","CCCCCCCCCCCC[S+](CCC(=O)OCC(CCCC)CC)CC","C25H51O2S1",1,"415.360976602","416.368253054","438.350197682","433.39480216","414.35370015",474.374829518,10.929,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27159",{"$error":"#N/A"},"Benzyldimethyl(pentadecyl)ammonium chloride",{"$error":"#N/A"},"16576-96-8",{"$error":"#N/A"},"[Cl-].CCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",false,"reach_annex_iii","RUCNOJUDUJFCBD-UHFFFAOYSA-N","InChI=1S/C24H44N/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(2,3)23-24-20-17-16-18-21-24/h16-18,20-21H,4-15,19,22-23H2,1-3H3/q+1","CCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C","RUCNOJUDUJFCBD-UHFFFAOYSA-N","InChI=1S/C24H44N/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(2,3)23-24-20-17-16-18-21-24/h16-18,20-21H,4-15,19,22-23H2,1-3H3/q+1","CCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C","C24H44N1",1,"346.347375418","347.35465187","369.336596498","364.381200976","345.340098966",405.361228334,9.191,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25881",{"$error":"#N/A"},"2,2-dichloroethane-1,1-diol",{"$error":"#N/A"},"16086-14-9",{"$error":"#N/A"},"OC(O)C(Cl)Cl",false,"reach_annex_iii","RUUBIFVWPACNLY-UHFFFAOYSA-N","InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H","OC(C(Cl)Cl)O","RUUBIFVWPACNLY-UHFFFAOYSA-N","InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H","OC(C(Cl)Cl)O","C2H4Cl2O2",0,"129.958834788","130.96611124","152.948055868","147.992660346","128.951558336",188.972687704,0.149,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110931",{"$error":"#N/A"},"Cyclohexyl 4-methylvalerate",{"$error":"#N/A"},"71662-20-9",{"$error":"#N/A"},"CC(C)CCC(=O)OC1CCCCC1",false,"reach_annex_iii","RVFXIBIYHVOHKF-UHFFFAOYSA-N","InChI=1S/C12H22O2/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3","CC(CCC(=O)OC1CCCCC1)C","RVFXIBIYHVOHKF-UHFFFAOYSA-N","InChI=1S/C12H22O2/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3","CC(CCC(=O)OC1CCCCC1)C","C12H22O2",0,"198.161979944","199.169256396","221.151201024","216.195805502","197.154703492",257.17583286,3.968,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5985",{"$error":"#N/A"},"Acetone semicarbazone","Hydrazinecarboxamide, 2-(1-methylethylidene)-","110-20-3",{"$error":"#N/A"},"CC(C)=NNC(N)=O",false,"kemimarket;reach_annex_iii","RWIAUPLIYFCNBU-UHFFFAOYSA-N","InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h3H,1-2H3,(H2,5,8)","CC(N=NC(=O)N)C","RWIAUPLIYFCNBU-VOTSOKGWSA-N","InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h3H,1-2H3,(H2,5,8)/b7-6+","CC(/N=N/C(=O)N)C","C4H9N3O1",0,"115.074561938","116.08183839","138.063783018","133.108387496","114.067285486",174.088414854,0.005,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65407","65408;128188","2,4-Dichloro-5-isopropoxyaniline","2,4-dichloro-5-isopropoxyaniline;2,4-dichloro-5-isopropoxyanilinium chloride","41200-96-8","85554-76-3","CC(C)OC1=C(Cl)C=C(Cl)C(N)=C1;CC(C)Oc1cc(N)c(Cl)cc1Cl;[Cl-].CC(C)Oc1cc([NH3+])c(Cl)cc1Cl",false,"kemimarket;stoffident;norman;reach_annex_iii","RWRWIICNMOKBIQ-UHFFFAOYSA-N","InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3","CC(Oc1cc(N)c(cc1Cl)Cl)C","RWRWIICNMOKBIQ-UHFFFAOYSA-N","InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3","CC(Oc1cc(N)c(cc1Cl)Cl)C","C9H11Cl2N1O1",0,"219.021769402","220.029045854","242.010990482","237.05559496","218.01449295",278.035622318,3.247,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122361",{"$error":"#N/A"},"1-(4-trans-Pentylcyclohexyl)-4-propylbenzene",{"$error":"#N/A"},"82991-48-8",{"$error":"#N/A"},"CCCCCC1CCC(CC1)c2ccc(CCC)cc2",false,"reach_annex_iii","RXBBPIPXHBOXOU-UHFFFAOYSA-N","InChI=1S/C20H32/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h9-10,13-14,18,20H,3-8,11-12,15-16H2,1-2H3","CCCCCC1CCC(CC1)c1ccc(cc1)CCC","RXBBPIPXHBOXOU-UHFFFAOYSA-N","InChI=1S/C20H32/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h9-10,13-14,18,20H,3-8,11-12,15-16H2,1-2H3","CCCCCC1CCC(CC1)c1ccc(cc1)CCC","C20H32",0,"272.250401024","273.257677476","295.239622104","290.284226582","271.243124572",331.26425394,9.048,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54029","54030","Indan-4-amine",{"$error":"#N/A"},"32202-61-2",{"$error":"#N/A"},"NC1=CC=CC2=C1CCC2;Nc1cccc2CCCc12",false,"kemimarket;reach_annex_iii","RXTJLDXSGNEJIT-UHFFFAOYSA-N","InChI=1S/C9H11N/c10-9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5,10H2","Nc1cccc2c1CCC2","RXTJLDXSGNEJIT-UHFFFAOYSA-N","InChI=1S/C9H11N/c10-9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5,10H2","Nc1cccc2c1CCC2","C9H11N1",0,"133.089149362","134.096425814","156.078370442","151.12297492","132.08187291",192.103002278,1.887,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86075",{"$error":"#N/A"},"trichloro(hexadecyl)silane",{"$error":"#N/A"},"5894-60-0",{"$error":"#N/A"},"CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl",false,"norman","RYPYGDUZKOPBEL-UHFFFAOYSA-N","InChI=1S/C16H33Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3","CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl","RYPYGDUZKOPBEL-UHFFFAOYSA-N","InChI=1S/C16H33Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3","CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl","C16H33Cl3Si1",0,"358.141710676","359.148987128","381.130931756","376.175536234","357.134434224",417.155563592,10.588,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93345",{"$error":"#N/A"},"1,4-dibromobutane-2,3-dione","2,3-Butanedione, 1,4-dibromo-","6305-43-7",{"$error":"#N/A"},"BrCC(=O)C(=O)CBr",false,"kemimarket;reach_annex_iii","RZMOICJDRADLCT-UHFFFAOYSA-N","InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2","BrCC(=O)C(=O)CBr","RZMOICJDRADLCT-UHFFFAOYSA-N","InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2","BrCC(=O)C(=O)CBr","C4H4Br2O2",0,"241.857805168","242.86508162","264.847026248","259.891630726","240.850528716",300.871658084,0.986,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90552",{"$error":"#N/A"},"Propyl 2-methylcrotonate",{"$error":"#N/A"},"61692-83-9",{"$error":"#N/A"},"CCCOC(=O)C(/C)=C/C",false,"reach_annex_iii","RZWMDOQSXWAAMC-UHFFFAOYSA-N","InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3","CCCOC(=O)C(=CC)C","RZWMDOQSXWAAMC-FNORWQNLSA-N","InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5+","CCCOC(=O)/C(=C/C)/C","C8H14O2",0,"142.099379688","143.10665614","165.088600768","160.133205246","141.092103236",201.113232604,2.019,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52999","53000","Dioctadecyl [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate","Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, dioctadecyl ester","3135-18-0",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCO[P](=O)(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)OCCCCCCCCCCCCCCCCCC;CCCCCCCCCCCCCCCCCCOP(=O)(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)OCCCCCCCCCCCCCCCCCC",false,"reach_annex_iii;kemimarket","SAJFQHPVIYPPEY-UHFFFAOYSA-N","InChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-54-56(53,45-46-43-47(50(3,4)5)49(52)48(44-46)51(6,7)8)55-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,52H,9-42,45H2,1-8H3","CCCCCCCCCCCCCCCCCCOP(=O)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCCCCCCCCCCCCCCCCCC","SAJFQHPVIYPPEY-UHFFFAOYSA-N","InChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-54-56(53,45-46-43-47(50(3,4)5)49(52)48(44-46)51(6,7)8)55-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,52H,9-42,45H2,1-8H3","CCCCCCCCCCCCCCCCCCOP(=O)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCCCCCCCCCCCCCCCCCC","C51H97O4P1",0,"804.712448074","805.719724526","827.701669154","822.746273632","803.705171622",863.72630099,22.669,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44307",{"$error":"#N/A"},"methyl 9-decenoate","methyl 9-decenoate\r","25601-41-6",{"$error":"#N/A"},"COC(=O)CCCCCCCC=C",false,"kemimarket;stoffident;norman","SBIGSHCJXYGFMX-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3H,1,4-10H2,2H3","C=CCCCCCCCC(=O)OC","SBIGSHCJXYGFMX-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3H,1,4-10H2,2H3","C=CCCCCCCCC(=O)OC","C11H20O2",0,"184.14632988","185.153606332","207.13555096","202.180155438","183.139053428",243.160182796,4.111,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27105",{"$error":"#N/A"},"N-(2,4-dinitrophenyl)-L-serine",{"$error":"#N/A"},"1655-64-7",{"$error":"#N/A"},"OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O",false,"reach_annex_iii","SBQZBOCQYMVLTC-UHFFFAOYSA-N","InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)","OCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]","SBQZBOCQYMVLTC-UHFFFAOYSA-N","InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)","OCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]","C9H9N3O7",0,"271.044049658","272.05132611","294.033270738","289.077875216","270.036773206",330.057902574,1.086,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57942",{"$error":"#N/A"},"Ethyl(1-phenylethyl)benzene",{"$error":"#N/A"},"35254-73-0",{"$error":"#N/A"},"CCc1ccccc1C(C)c2ccccc2",false,"reach_annex_iii","SCKLXKXVABYWRC-UHFFFAOYSA-N","InChI=1S/C16H18/c1-3-14-9-7-8-12-16(14)13(2)15-10-5-4-6-11-15/h4-13H,3H2,1-2H3","CCc1ccccc1C(c1ccccc1)C","SCKLXKXVABYWRC-UHFFFAOYSA-N","InChI=1S/C16H18/c1-3-14-9-7-8-12-16(14)13(2)15-10-5-4-6-11-15/h4-13H,3H2,1-2H3","CCc1ccccc1C(c1ccccc1)C","C16H18",0,"210.140850576","211.148127028","233.130071656","228.174676134","209.133574124",269.154703492,5.314,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["20868","39029;67646;67647;76720;129591;129592","2-methylisothiouronium hydrogen sulphate","Bis(S-methylthiouronium) sulphate;S-methylthiouronium iodide;Methylthiouronium iodide;2-methylisothiouronium chloride;Bis(2-methylisothiouronium) sulphate;Carbamimidothioic acid, methyl ester, sulfate (2:1)","14527-26-5","2260-00-6;4338-95-8;53114-57-1;867-44-7","CSC(N)=N.O[S](O)(=O)=O;[H+].[I-].CSC(N)=N;I.CSC(N)=N;CSC(N)=N;CSC(N)=N.CSC(N)=N.O[S](O)(=O)=O;CSC(N)=N.CSC(N)=N.OS(O)(=O)=O",false,"reach_annex_iii;kemimarket","SDDKIZNHOCEXTF-UHFFFAOYSA-N","InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)","CSC(=N)N","SDDKIZNHOCEXTF-UHFFFAOYSA-N","InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)","CSC(=N)N","C2H6N2S1",0,"90.025168942","91.032445394","113.014390022","108.0589945","89.01789249",149.039021858,0.431,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27919",{"$error":"#N/A"},"4-[[4-chloro-6-[(4-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulphophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonic acid",{"$error":"#N/A"},"16893-48-4",{"$error":"#N/A"},"CC1=NN(C(=O)C1N=Nc2cc(Nc3nc(Cl)nc(Nc4ccc(cc4)[S](O)(=O)=O)n3)ccc2[S](O)(=O)=O)c5cc(Cl)c(cc5Cl)[S](O)(=O)=O",false,"reach_annex_iii","SDNMRBNQFIJFSV-UHFFFAOYSA-N","InChI=1S/C25H18Cl3N9O10S3/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)","Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)O)Nc1ccc(c(c1)N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C)S(=O)(=O)O","SDNMRBNQFIJFSV-UHFFFAOYSA-N","InChI=1S/C25H18Cl3N9O10S3/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)","Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)O)Nc1ccc(c(c1)N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C)S(=O)(=O)O","C25H18Cl3N9O10S3",0,"804.940433186","805.947709638","827.929654266","822.974258744","803.933156734",863.954286102,2.061,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82163","82164","Tris(heptafluorobutyl) phosphate","Tris(1H,1H-heptafluorobutyl)phosphate","563-09-7",{"$error":"#N/A"},"FC(F)(F)C(F)(F)C(F)(F)CO[P](=O)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F;FC(F)(F)C(F)(F)C(F)(F)COP(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F",false,"norman;pfastrier","SEKXXYCKRMKLQG-UHFFFAOYSA-N","InChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2","FC(C(C(F)(F)F)(F)F)(COP(=O)(OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F)F","SEKXXYCKRMKLQG-UHFFFAOYSA-N","InChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2","FC(C(C(F)(F)F)(F)F)(COP(=O)(OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F)F","C12H6F21O4P1",0,"643.966837362","644.974113814","666.956058442","662.00066292","642.95956091",702.980690278,8.871,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73485",{"$error":"#N/A"},"methyl N-(2{[1-(4-chlorophenyl)-1H-pyrazol-3-yl] oxymethyl} phenyl)carbamate",{"$error":"#N/A"},"512165-96-7",{"$error":"#N/A"},"COC(=O)Nc1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1",false,"norman","SEUOYURJKYLAPC-UHFFFAOYSA-N","InChI=1S/C18H16ClN3O3/c1-24-18(23)20-16-5-3-2-4-13(16)12-25-17-10-11-22(21-17)15-8-6-14(19)7-9-15/h2-11H,12H2,1H3,(H,20,23)","COC(=O)Nc1ccccc1COc1ccn(n1)c1ccc(cc1)Cl","SEUOYURJKYLAPC-UHFFFAOYSA-N","InChI=1S/C18H16ClN3O3/c1-24-18(23)20-16-5-3-2-4-13(16)12-25-17-10-11-22(21-17)15-8-6-14(19)7-9-15/h2-11H,12H2,1H3,(H,20,23)","COC(=O)Nc1ccccc1COc1ccn(n1)c1ccc(cc1)Cl","C18H16Cl1N3O3",0,"357.088019112","358.095295564","380.077240192","375.12184467","356.08074266",416.101872028,4.16,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106255",{"$error":"#N/A"},"2-hydroxy-4-undecylcyclopent-2-en-1-one",{"$error":"#N/A"},"68892-11-5",{"$error":"#N/A"},"CCCCCCCCCCCC1CC(=O)C(=C1)O",false,"reach_annex_iii","SFRWECISGLBCNV-UHFFFAOYSA-N","InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(17)16(18)13-14/h14H,2-13H2,1H3","CCCCCCCCCCCC1CC(=O)C(=O)C1","SFRWECISGLBCNV-UHFFFAOYSA-N","InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(17)16(18)13-14/h14H,2-13H2,1H3","CCCCCCCCCCCC1CC(=O)C(=O)C1","C16H28O2",0,"252.208930136","253.216206588","275.198151216","270.242755694","251.201653684",311.222783052,5.842,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99426","99427","13-Phenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane","13-phenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane","66750-10-5",{"$error":"#N/A"},"C1COCCOCCN(CCOCCO1)C1=CC=CC=C1;C1COCCOCCN(CCOCCO1)c2ccccc2",false,"kemimarket;reach_annex_iii","SGDQOAKAHLFKBV-UHFFFAOYSA-N","InChI=1S/C16H25NO4/c1-2-4-16(5-3-1)17-6-8-18-10-12-20-14-15-21-13-11-19-9-7-17/h1-5H,6-15H2","C1COCCN(CCOCCOCCO1)c1ccccc1","SGDQOAKAHLFKBV-UHFFFAOYSA-N","InChI=1S/C16H25NO4/c1-2-4-16(5-3-1)17-6-8-18-10-12-20-14-15-21-13-11-19-9-7-17/h1-5H,6-15H2","C1COCCN(CCOCCOCCO1)c1ccccc1","C16H25N1O4",0,"295.17835829","296.185634742","318.16757937","313.212183848","294.171081838",354.192211206,1.381,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["128319",{"$error":"#N/A"},"8-hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid",{"$error":"#N/A"},"85589-24-8",{"$error":"#N/A"},"CCCCC/C=C/CC1OC1\\C=C\\C(O)C\\C=C\\CCCC(O)=O",false,"cp_cat","SGTUOBURCVMACZ-UHFFFAOYSA-N","InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)","CCCCCC=CCC1OC1C=CC(CC=CCCCC(=O)O)O","SGTUOBURCVMACZ-LMIMMGIZSA-N","InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7+,10-6+,16-15+","CCCCC/C=C/CC1OC1/C=C/C(C/C=C/CCCC(=O)O)O","C20H32O4",0,"336.230059504","337.237335956","359.219280584","354.263885062","335.222783052",395.24391242,4.859,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118683",{"$error":"#N/A"},"Alcohols, C7-9-iso-, C8-rich, ethoxylated",{"$error":"#N/A"},"78330-19-5",{"$error":"#N/A"},"CCCC[C@H](OCC)C(C)C",false,"cp_cat","SHOABYXXWTXNAJ-UHFFFAOYSA-N","InChI=1S/C10H22O/c1-5-7-8-10(9(3)4)11-6-2/h9-10H,5-8H2,1-4H3","CCCCC(C(C)C)OCC","SHOABYXXWTXNAJ-JTQLQIEISA-N","InChI=1S/C10H22O/c1-5-7-8-10(9(3)4)11-6-2/h9-10H,5-8H2,1-4H3/t10-/m0/s1","CCCC[C@@H](C(C)C)OCC","C10H22O1",0,"158.167065324","159.174341776","181.156286404","176.200890882","157.159788872",217.18091824,3.477,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65593",{"$error":"#N/A"},"2-(3,3-dimethylcyclohexylidene)ethanol",{"$error":"#N/A"},"41370-29-0",{"$error":"#N/A"},"CC1(C)CCCC(/C1)=C\\CO",false,"reach_annex_iii","SHYLMMBHTKLAJS-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,11H,3-4,6-8H2,1-2H3","OCC=C1CCCC(C1)(C)C","SHYLMMBHTKLAJS-WEVVVXLNSA-N","InChI=1S/C10H18O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,11H,3-4,6-8H2,1-2H3/b9-5+","OC/C=C/1\\CCCC(C1)(C)C","C10H18O1",0,"154.135765196","155.143041648","177.124986276","172.169590754","153.128488744",213.149618112,2.973,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47119",{"$error":"#N/A"},"3-(ethylthio)butyraldehyde",{"$error":"#N/A"},"27205-24-9",{"$error":"#N/A"},"CCSC(C)CC=O",false,"reach_annex_iii","SIWPVNYSXLWJNM-UHFFFAOYSA-N","InChI=1S/C6H12OS/c1-3-8-6(2)4-5-7/h5-6H,3-4H2,1-2H3","CC(SCC)CC=O","SIWPVNYSXLWJNM-UHFFFAOYSA-N","InChI=1S/C6H12OS/c1-3-8-6(2)4-5-7/h5-6H,3-4H2,1-2H3","CC(SCC)CC=O","C6H12O1S1",0,"132.060885734","133.068162186","155.050106814","150.094711292","131.053609282",191.07473865,1.855,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83352",{"$error":"#N/A"},"(1R,2S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodec-1-yl acetate","[1R-(1?,2?,5?,8?)]-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-yl acetate;[1R-(1a,2a,5ß,8ß)]-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-yl acetate;TRIMETHYLTRICYCLODODECANYL ACETATE;(1R-(1a,2a,5b,8b))-4,4,8 –Trimethyltricyclo[6.3.1. 02,5]dodecanyl Acetate.","57082-24-3",{"$error":"#N/A"},"CC(=O)O[C@]12CCC[C@](C)(C1)CC[C@@H]1[C@@H]2CC1(C)C",false,"eucosmetics;kemimarket","SJDDHMSVZMBJPH-UHFFFAOYSA-N","InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3","CC(=O)OC12CCCC(C1)(C)CCC1C2CC1(C)C","SJDDHMSVZMBJPH-YQFWSFKMSA-N","InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1","CC(=O)O[C@]12CCC[C@@](C1)(C)CC[C@@H]1[C@@H]2CC1(C)C","C17H28O2",0,"264.208930136","265.216206588","287.198151216","282.242755694","263.201653684",323.222783052,5.766,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 3","perfuming = 2; fragrance = 1","cleaning_washing = 4; paint = 2; consumer_use = 1; flooring = 1; food_additive = 1; food_additive_ACToRUseDB = 1; fragrance = 1; industrial_manufacturing_ACToRUseDB = 1","SPIN detpcat = 4; ACToR Assays and Lists = 2; ACToR UseDB = 2; SPIN UC62 = 2"]
["134201",{"$error":"#N/A"},"3-(N-ethyl-m-toluidino)propane-1,2-diol",{"$error":"#N/A"},"92-11-5",{"$error":"#N/A"},"CCN(CC(O)CO)c1cccc(C)c1",false,"reach_annex_iii","SJLAXYZNPAEOOM-UHFFFAOYSA-N","InChI=1S/C12H19NO2/c1-3-13(8-12(15)9-14)11-6-4-5-10(2)7-11/h4-7,12,14-15H,3,8-9H2,1-2H3","OCC(CN(c1cccc(c1)C)CC)O","SJLAXYZNPAEOOM-UHFFFAOYSA-N","InChI=1S/C12H19NO2/c1-3-13(8-12(15)9-14)11-6-4-5-10(2)7-11/h4-7,12,14-15H,3,8-9H2,1-2H3","OCC(CN(c1cccc(c1)C)CC)O","C12H19N1O2",0,"209.141578858","210.14885531","232.130799938","227.175404416","208.134302406",268.155431774,1.71,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108369",{"$error":"#N/A"},"2,2',3,3',4,5',6,6'-Octabromobiphenyl",{"$error":"#N/A"},"69887-11-2",{"$error":"#N/A"},"BrC1=CC(=C(Br)C(Br)=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br",false,"t3db","SKGYJIOAIRCMIC-UHFFFAOYSA-N","InChI=1S/C12H2Br8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H","Brc1c(Br)cc(c(c1Br)Br)c1c(Br)c(Br)cc(c1Br)Br","SKGYJIOAIRCMIC-UHFFFAOYSA-N","InChI=1S/C12H2Br8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H","Brc1c(Br)cc(c(c1Br)Br)c1c(Br)c(Br)cc(c1Br)Br","C12H2Br8",0,"777.362353264","778.369629716","800.351574344","795.396178822","776.355076812",836.37620618,10.346,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123895","123896","[4-[[4-(diethylamino)phenyl][4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]ethyl(2-hydroxyethyl)ammonium chloride","[4-[[4-(diethylamino)phenyl][4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]ethyl(2-hydroxyethyl)ammonium acetate","83950-29-2","83950-31-6","[Cl-].CCN(CC)c1ccc(cc1)C(/c2ccc(cc2C)N(CC)CCO)=C\\3C=CC(/C=C3C)=C(\\C)[NH2+]CCO;CCN(CC)c1ccc(cc1)C(/c2ccc(cc2C)N(CC)CCO)=C\\3C=CC(/C=C3C)=C(\\C)[NH2+]CCO.CC([O-])=O",false,"reach_annex_iii","SLCQIIIKTMPGNM-UHFFFAOYSA-N","InChI=1S/C33H45N3O2/c1-7-35(8-2)29-13-10-27(11-14-29)33(31-16-12-28(22-24(31)4)26(6)34-18-20-37)32-17-15-30(23-25(32)5)36(9-3)19-21-38/h10-17,22-23,28,37-38H,7-9,18-21H2,1-6H3","OCCN=C(C1C=CC(=C(c2ccc(cc2C)N(CCO)CC)c2ccc(cc2)N(CC)CC)C(=C1)C)C","SLCQIIIKTMPGNM-BUGMAJOJSA-N","InChI=1S/C33H45N3O2/c1-7-35(8-2)29-13-10-27(11-14-29)33(31-16-12-28(22-24(31)4)26(6)34-18-20-37)32-17-15-30(23-25(32)5)36(9-3)19-21-38/h10-17,22-23,28,37-38H,7-9,18-21H2,1-6H3/b33-31+,34-26-","OCC/N=C(\\C1C=C/C(=C(\\c2ccc(cc2C)N(CCO)CC)/c2ccc(cc2)N(CC)CC)/C(=C1)C)/C","C33H45N3O2",0,"515.35117771","516.358454162","538.34039879","533.385003268","514.343901258",574.365030626,6.761,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87746",{"$error":"#N/A"},"6-Aminocaproic acid","Aminocaproic acid;Aminocaproic Acid","60-32-2",{"$error":"#N/A"},"NCCCCCC(O)=O",false,"kemimarket;mzclouddb;tox21sl;reach_annex_iii;cp_cat","SLXKOJJOQWFEFD-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","NCCCCCC(=O)O","SLXKOJJOQWFEFD-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","NCCCCCC(=O)O","C6H13N1O2",0,"131.094628666","132.101905118","154.083849746","149.128454224","130.087352214",190.108481582,0.0479999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 7; cosmetics = 2; human_metabolite = 2; personal_care = 2; prohibited_ASEAN = 2; antifibrinolytic = 1; discontinued = 1; drug_ACToRUseDB = 1; orphan = 1","ACToR Assays and Lists = 10; ACToR UseDB = 1; Drugbank = 1"]
["67599","67600","m,p'-DDD",{"$error":"#N/A"},"4329-12-8",{"$error":"#N/A"},"ClC(Cl)C(c1ccc(Cl)cc1)c1cccc(Cl)c1;ClC(Cl)C(c1ccc(Cl)cc1)c2cccc(Cl)c2",false,"norman;ec_eds","SMFZKOLFXRQOIX-UHFFFAOYSA-N","InChI=1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H","Clc1ccc(cc1)C(c1cccc(c1)Cl)C(Cl)Cl","SMFZKOLFXRQOIX-UHFFFAOYSA-N","InChI=1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H","Clc1ccc(cc1)C(c1cccc(c1)Cl)C(Cl)Cl","C14H10Cl4",0,"317.95366116","318.960937612","340.94288224","335.987486718","316.946384708",376.967514076,5.995,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36772",{"$error":"#N/A"},"9-fluoro-11ß,17,21-trihydroxy-16ß-methylpregna-1,4-diene-3,20-dione 17-valerate","Betamethasone 17-valerate;9-fluoro-11?,17,21-trihydroxy-16?-methylpregna-1,4-diene-3,20-dione 17-valerate;Betamethasone valerate","2152-44-5",{"$error":"#N/A"},"CCCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO",false,"kemimarket;mzclouddb;stoffident;tox21sl;toxcast;norman;reach_annex_iii;cp_cat","SNHRLVCMMWUAJD-UHFFFAOYSA-N","InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3","CCCCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F)C(=O)CO","SNHRLVCMMWUAJD-SUYDQAKGSA-N","InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1","CCCCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CO","C27H37F1O6",0,"476.257417104","477.264693556","499.246638184","494.291242662","475.250140652",535.27127002,2.84,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 7; food = 2; manufacturing = 2; active_ingredient = 1; chemical = 1; discontinued = 1; drug_ACToRUseDB = 1; industrial_manufacturing_ACToRUseDB = 1; pesticide = 1","ACToR Assays and Lists = 8; ACToR UseDB = 2; SPIN NACE = 2; SPIN UC62 = 1"]
["101467",{"$error":"#N/A"},"Cyclododeca-4,8-dien-1-yl acetate",{"$error":"#N/A"},"67923-54-0",{"$error":"#N/A"},"CC(=O)OC1CCC\\C=C\\CC\\C=C/CC1",false,"reach_annex_iii","SNNVDGLEOWNXND-NIOMPZRHSA-N","InChI=1S/C14H22O2/c1-13(15)16-14-11-9-7-5-3-2-4-6-8-10-12-14/h3,5-6,8,14H,2,4,7,9-12H2,1H3/b5-3-,8-6-","CC(=O)OC1CCCC=CCCC=CCC1","SNNVDGLEOWNXND-NIOMPZRHSA-N","InChI=1S/C14H22O2/c1-13(15)16-14-11-9-7-5-3-2-4-6-8-10-12-14/h3,5-6,8,14H,2,4,7,9-12H2,1H3/b5-3-,8-6-","CC(=O)OC1CCCC=CCCC=CCC1\t|c:6,t:10|","C14H22O2",0,"222.161979944","223.169256396","245.151201024","240.195805502","221.154703492",281.17583286,4.451,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18896",{"$error":"#N/A"},"3,3',4,4'-Tetrachloroazobenzene",{"$error":"#N/A"},"14047-09-7",{"$error":"#N/A"},"ClC1=CC=C(C=C1Cl)\\N=N\\C1=CC(Cl)=C(Cl)C=C1",false,"oehha","SOBGIMQKWDUEPY-UHFFFAOYSA-N","InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H","Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl","SOBGIMQKWDUEPY-ISLYRVAYSA-N","InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H/b18-17+","Clc1ccc(cc1Cl)/N=N/c1ccc(c(c1)Cl)Cl","C12H6Cl4N2",0,"317.928509052","318.935785504","340.917730132","335.96233461","316.9212326",376.942361968,6.628,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71551","71552","2-(4-Hydroxyanilino)ethanol","2-(4-hydroxyanilino)ethanol","49865-92-1",{"$error":"#N/A"},"OCCNC1=CC=C(O)C=C1;OCCNc1ccc(O)cc1",false,"kemimarket;reach_annex_iii","SOVXTYUYJRFSOG-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c10-6-5-9-7-1-3-8(11)4-2-7/h1-4,9-11H,5-6H2","OCCNc1ccc(cc1)O","SOVXTYUYJRFSOG-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c10-6-5-9-7-1-3-8(11)4-2-7/h1-4,9-11H,5-6H2","OCCNc1ccc(cc1)O","C8H11N1O2",0,"153.078978602","154.086255054","176.068199682","171.11280416","152.07170215",212.092831518,0.553,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["23464","23465;23466;60516;60517","Flavoxate","flavoxate hydrochloride;Flavoxate hydrochloride","15301-69-6","3717-88-2","CC1=C(OC2=C(C=CC=C2C1=O)C(=O)OCCN1CCCCC1)C1=CC=CC=C1;CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4;Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1;[H+].[Cl-].CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4;Cl.CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1",false,"stoffident;swisspharma;cp_cat;norman;kemimarket","SPIUTQOUKAMGCX-UHFFFAOYSA-N","InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3","O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1","SPIUTQOUKAMGCX-UHFFFAOYSA-N","InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3","O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1","C24H25N1O4",0,"391.17835829","392.185634742","414.16757937","409.212183848","390.171081838",450.192211206,5.765,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 5; drug_ACToRUseDB = 1; parasympatholytic = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1; Drugbank = 1"]
["80771",{"$error":"#N/A"},"glucosulfone",{"$error":"#N/A"},"554-18-7",{"$error":"#N/A"},"[Na+].[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](Nc1ccc(cc1)[S](=O)(=O)c2ccc(N[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[S]([O-])(=O)=O)cc2)[S]([O-])(=O)=O",false,"cp_cat","SQQCWHCJRWYRLB-UHFFFAOYSA-N","InChI=1S/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)","OCC(C(C(C(C(S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(S(=O)(=O)O)C(C(C(C(CO)O)O)O)O)O)O)O)O","SQQCWHCJRWYRLB-GCDIXUMDSA-N","InChI=1S/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)/t15-,16-,17-,18-,19+,20+,21-,22-,23+,24+/m1/s1","OC[C@H]([C@H]([C@@H]([C@H]([C@H](S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N[C@@H](S(=O)(=O)O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O","C24H36N2O18S3",0,"736.112524522","737.119800974","759.101745602","754.14635008","735.10524807",795.126377438,-7.015,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36523",{"$error":"#N/A"},"Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, monohydrochloride (S)-","Nicotine met 11-325;Nicotine met 4-176;Nicotine met 6-180;Nicotine met 21-485;Nicotine met 8-194;Nicotine met 7-192;Nicotine met 15-354;Nicotine met 12-326;Nicotine met 10-258;Nicotine met 9-196;Nicotine met 17-357;Nicotine met 20-468;Nicotine met 18-396;Nicotine met 13-337;Nicotine met 16-355;Nicotine met 14-339;Nicotine met 24-517;Nicotine met 23-515;Nicotine met 22-487;Nicotine met 19-419;Nicotine met 3-166;Nicotine met 2-164","21361-93-3",{"$error":"#N/A"},"N1(C3C(C(C(C(O3)C(O)=O)O)O)O)(C(c2cnccc2)CCC1)(Cl)C",false,"norman","SRBHJBCFXALJKG-UHFFFAOYSA-N","InChI=1S/C16H23ClN2O6/c1-19(17,7-3-5-10(19)9-4-2-6-18-8-9)15-13(22)11(20)12(21)14(25-15)16(23)24/h2,4,6,8,10-15,20-22H,3,5,7H2,1H3,(H,23,24)","OC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1","SRBHJBCFXALJKG-UHFFFAOYSA-N","InChI=1S/C16H23ClN2O6/c1-19(17,7-3-5-10(19)9-4-2-6-18-8-9)15-13(22)11(20)12(21)14(25-15)16(23)24/h2,4,6,8,10-15,20-22H,3,5,7H2,1H3,(H,23,24)","OC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1","C16H23Cl1N2O6",0,"374.124464186","375.131740638","397.113685266","392.158289744","373.117187734",433.138317102,-0.0189999999999998,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114813","114814","2-Methyl-1-naphthol","2-METHYL-1-NAPHTHOL;2-methyl-1-naphthol","7469-77-4",{"$error":"#N/A"},"CC1=C(O)C2=CC=CC=C2C=C1;Cc1ccc2ccccc2c1O",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat","SRJCJJKWVSSELL-UHFFFAOYSA-N","InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7,12H,1H3","Cc1ccc2c(c1O)cccc2","SRJCJJKWVSSELL-UHFFFAOYSA-N","InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7,12H,1H3","Cc1ccc2c(c1O)cccc2","C11H10O1",0,"158.07316494","159.080441392","181.06238602","176.106990498","157.065888488",217.087017856,3.108,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"hair dye = 2","hairdyeing = 2","cosmetics = 2; hair_dye = 2; personal_care = 2","ACToR Assays and Lists = 2"]
["70448",{"$error":"#N/A"},"Dodec-2-en-1-al","Dodec-2-en-1-al.;dodec-2-en-1-al;2-DODECENAL;2-Dodecenal","4826-62-4",{"$error":"#N/A"},"CCCCCCCCC\\C=C/C=O",false,"norman;cosing;reach_annex_iii;cp_cat","SSNZFFBDIMUILS-UHFFFAOYSA-N","InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3","CCCCCCCCCC=CC=O","SSNZFFBDIMUILS-KHPPLWFESA-N","InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10-","CCCCCCCCC/C=C\\C=O","C12H22O1",0,"182.167065324","183.174341776","205.156286404","200.200890882","181.159788872",241.18091824,5.264,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30351","30352","9H-Purin-6-amine, N,9-bis(trimethylsilyl)-","N,9-bis(trimethylsilyl)-9H-purin-6-amine","17995-04-9",{"$error":"#N/A"},"C[Si](C)(C)NC1=C2N=CN(C2=NC=N1)[Si](C)(C)C;C[Si](C)(C)Nc1ncnc2n(cnc12)[Si](C)(C)C",false,"kemimarket;reach_annex_iii","SSWSPDDXHGZYTL-UHFFFAOYSA-N","InChI=1S/C11H21N5Si2/c1-17(2,3)15-10-9-11(13-7-12-10)16(8-14-9)18(4,5)6/h7-8H,1-6H3,(H,12,13,15)","C[Si](Nc1ncnc2c1ncn2[Si](C)(C)C)(C)C","SSWSPDDXHGZYTL-UHFFFAOYSA-N","InChI=1S/C11H21N5Si2/c1-17(2,3)15-10-9-11(13-7-12-10)16(8-14-9)18(4,5)6/h7-8H,1-6H3,(H,12,13,15)","C[Si](Nc1ncnc2c1ncn2[Si](C)(C)C)(C)C","C11H21N5Si2",0,"279.133548702","280.140825154","302.122769782","297.16737426","278.12627225",338.147401618,3.662,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6090","55678;144274","Capreomycin","Capreomycin IB;(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide","11003-38-6","33490-33-4","C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O)=C/NC(N)=O)[C@H]2CCN=C(N)N2.NCCC[C@H](N)CC(=O)NC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\\C(NC3=O)=C/NC(N)=O)[C@H]4CCN=C(N)N4;[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C\\NC(N)=O;C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O)=C/NC(N)=O)[C@H]1CCN=C(N)N1",true,"cp_cat;itnantibiotic;norman","STZAGDQAZSBJDK-UHFFFAOYSA-N","InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h11-15,18H,2-10,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,39,44)(H3,29,31,38)(H3,30,34,46)","NCCCC(CC(=O)NCC1NC(=O)C(C)NC(=O)C(N)CNC(=O)C(NC(=O)C(=NC1=O)CNC(=O)N)C1CCN=C(N1)N)N","STZAGDQAZSBJDK-ZOTZHQQFSA-N","InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h11-15,18H,2-10,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,39,44)(H3,29,31,38)(H3,30,34,46)/t11-,12-,13-,14+,15-,18-/m0/s1","NCCC[C@@H](CC(=O)NC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)C(=NC1=O)CNC(=O)N)[C@H]1CCN=C(N1)N)N\t|t:24|","C25H44N14O7",0,"652.351739888","653.35901634","675.340960968","670.385565446","651.344463436",711.365592804,-4.288,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87352","87353","Benzoic acid, 4-butyl-, 4'-propyl[1,1'-biphenyl]-4-yl ester","4'-propyl[1,1'-biphenyl]-4-yl 4-butylbenzoate","59748-32-2",{"$error":"#N/A"},"CCCCC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C1=CC=C(CCC)C=C1;CCCCc1ccc(cc1)C(=O)Oc2ccc(cc2)c3ccc(CCC)cc3",false,"kemimarket;reach_annex_iii","SUHTWRQMBLXNFP-UHFFFAOYSA-N","InChI=1S/C26H28O2/c1-3-5-7-21-10-14-24(15-11-21)26(27)28-25-18-16-23(17-19-25)22-12-8-20(6-4-2)9-13-22/h8-19H,3-7H2,1-2H3","CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)CCC","SUHTWRQMBLXNFP-UHFFFAOYSA-N","InChI=1S/C26H28O2/c1-3-5-7-21-10-14-24(15-11-21)26(27)28-25-18-16-23(17-19-25)22-12-8-20(6-4-2)9-13-22/h8-19H,3-7H2,1-2H3","CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)CCC","C26H28O2",0,"372.208930136","373.216206588","395.198151216","390.242755694","371.201653684",431.222783052,8.973,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137794",{"$error":"#N/A"},"m-phenylene dibenzoate",{"$error":"#N/A"},"94-01-9",{"$error":"#N/A"},"O=C(Oc1cccc(OC(=O)c2ccccc2)c1)c3ccccc3",false,"reach_annex_iii","SUQGLJRNDJRARS-UHFFFAOYSA-N","InChI=1S/C20H14O4/c21-19(15-8-3-1-4-9-15)23-17-12-7-13-18(14-17)24-20(22)16-10-5-2-6-11-16/h1-14H","O=C(c1ccccc1)Oc1cccc(c1)OC(=O)c1ccccc1","SUQGLJRNDJRARS-UHFFFAOYSA-N","InChI=1S/C20H14O4/c21-19(15-8-3-1-4-9-15)23-17-12-7-13-18(14-17)24-20(22)16-10-5-2-6-11-16/h1-14H","O=C(c1ccccc1)Oc1cccc(c1)OC(=O)c1ccccc1","C20H14O4",0,"318.089208928","319.09648538","341.078430008","336.123034486","317.081932476",377.103061844,5.026,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77056",{"$error":"#N/A"},"3,4-bis(4-methoxyphenyl)hexan-3-ol",{"$error":"#N/A"},"5331-23-7",{"$error":"#N/A"},"CCC(c1ccc(OC)cc1)C(O)(CC)c2ccc(OC)cc2",false,"reach_annex_iii","SVTHZCYFDSJXPQ-UHFFFAOYSA-N","InChI=1S/C20H26O3/c1-5-19(15-7-11-17(22-3)12-8-15)20(21,6-2)16-9-13-18(23-4)14-10-16/h7-14,19,21H,5-6H2,1-4H3","COc1ccc(cc1)C(C(c1ccc(cc1)OC)(CC)O)CC","SVTHZCYFDSJXPQ-UHFFFAOYSA-N","InChI=1S/C20H26O3/c1-5-19(15-7-11-17(22-3)12-8-15)20(21,6-2)16-9-13-18(23-4)14-10-16/h7-14,19,21H,5-6H2,1-4H3","COc1ccc(cc1)C(C(c1ccc(cc1)OC)(CC)O)CC","C20H26O3",0,"314.188194692","315.195471144","337.177415772","332.22202025","313.18091824",373.202047608,4.342,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40990","40991","Hetolin","1-methyl-4-[3,3,3-tris(4-chlorophenyl)propionyl]piperazine","2390-22-9",{"$error":"#N/A"},"CN1CCN(CC1)C(=O)CC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1;CN1CCN(CC1)C(=O)CC(c2ccc(Cl)cc2)(c3ccc(Cl)cc3)c4ccc(Cl)cc4",false,"kemimarket;reach_annex_iii","SWDPECKACXBPCX-UHFFFAOYSA-N","InChI=1S/C26H25Cl3N2O/c1-30-14-16-31(17-15-30)25(32)18-26(19-2-8-22(27)9-3-19,20-4-10-23(28)11-5-20)21-6-12-24(29)13-7-21/h2-13H,14-18H2,1H3","CN1CCN(CC1)C(=O)CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl","SWDPECKACXBPCX-UHFFFAOYSA-N","InChI=1S/C26H25Cl3N2O/c1-30-14-16-31(17-15-30)25(32)18-26(19-2-8-22(27)9-3-19,20-4-10-23(28)11-5-20)21-6-12-24(29)13-7-21/h2-13H,14-18H2,1H3","CN1CCN(CC1)C(=O)CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl","C26H25Cl3N2O1",0,"486.10324657","487.110523022","509.09246765","504.137072128","485.095970118",545.117099486,6.712,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["125581",{"$error":"#N/A"},"N-(4,4'-Dinitro(1,1'-biphenyl)-2-yl)benzamide","N-(4,4'-dinitro[1,1'-biphenyl]-2-yl)benzamide","84682-33-7",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=C(C=C1)C1=C(NC(=O)C2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O",false,"kemimarket","SXHSXUJZDOVNJP-UHFFFAOYSA-N","InChI=1S/C19H13N3O5/c23-19(14-4-2-1-3-5-14)20-18-12-16(22(26)27)10-11-17(18)13-6-8-15(9-7-13)21(24)25/h1-12H,(H,20,23)","[O-][N+](=O)c1ccc(c(c1)NC(=O)c1ccccc1)c1ccc(cc1)[N+](=O)[O-]","SXHSXUJZDOVNJP-UHFFFAOYSA-N","InChI=1S/C19H13N3O5/c23-19(14-4-2-1-3-5-14)20-18-12-16(22(26)27)10-11-17(18)13-6-8-15(9-7-13)21(24)25/h1-12H,(H,20,23)","[O-][N+](=O)c1ccc(c(c1)NC(=O)c1ccccc1)c1ccc(cc1)[N+](=O)[O-]","C19H13N3O5",0,"363.085520546","364.092796998","386.074741626","381.119346104","362.078244094",422.099373462,4.717,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117227",{"$error":"#N/A"},"2,3,4,5,6-pentafluorotoluene",{"$error":"#N/A"},"771-56-2",{"$error":"#N/A"},"Cc1c(F)c(F)c(F)c(F)c1F",false,"reach_annex_iii","SXPRVMIZFRCAGC-UHFFFAOYSA-N","InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3","Fc1c(C)c(F)c(c(c1F)F)F","SXPRVMIZFRCAGC-UHFFFAOYSA-N","InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3","Fc1c(C)c(F)c(c(c1F)F)F","C7H3F5",0,"182.015491096","183.022767548","205.004712176","200.049316654","181.008214644",241.029344012,3.053,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62796","62797;62798","4-[3-[(9,10-dihydro-4-hydroxy-9,10-dioxoanthryl)amino]propyl]-4-methylmorpholinium methyl sulphate","HYDROXYANTHRAQUINONE-AMINOPROPYL METHYL MORPHOLINIUM METHOSULFATE;HYDROXYANTHRAQUI- NONEAMINOPROPYL METHYL MORPHOLINIUM METHOSULFATE;4-(3-((9,10-Dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino)prop- yl)-4-methyl morpholinium methyl sulfate","38866-20-5",{"$error":"#N/A"},"CO[S]([O-])(=O)=O.C[N+]1(CCCNc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)CCOCC1;COS([O-])(=O)=O.C[N+]1(CCCNC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(O)C=C2)CCOCC1",true,"norman;cosing;reach_annex_iii;cp_cat;eucosmetics;kemimarket","SYCPNQVSWYADQU-UHFFFAOYSA-O","InChI=1S/C22H24N2O4/c1-24(11-13-28-14-12-24)10-4-9-23-17-7-8-18(25)20-19(17)21(26)15-5-2-3-6-16(15)22(20)27/h2-3,5-8H,4,9-14H2,1H3,(H-,23,25,26,27)/p+1","Oc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCC[N+]1(C)CCOCC1","SYCPNQVSWYADQU-UHFFFAOYSA-O","InChI=1S/C22H24N2O4/c1-24(11-13-28-14-12-24)10-4-9-23-17-7-8-18(25)20-19(17)21(26)15-5-2-3-6-16(15)22(20)27/h2-3,5-8H,4,9-14H2,1H3,(H-,23,25,26,27)/p+1","Oc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCC[N+]1(C)CCOCC1","C22H25N2O4",1,"381.1814323","382.188708752","404.17065338","399.215257858","380.174155848",440.195285216,1.968,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["45731",{"$error":"#N/A"},"[Name confidential or not available]","13-Docosen-1-amine, (13Z)-","26398-95-8",{"$error":"#N/A"},"CCCCCCCC/C=C/CCCCCCCCCCCCN",false,"reach_annex_iii;cp_cat","SYWDPPFYAMFYQQ-UHFFFAOYSA-N","InChI=1S/C22H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h9-10H,2-8,11-23H2,1H3","CCCCCCCCC=CCCCCCCCCCCCCN","SYWDPPFYAMFYQQ-MDZDMXLPSA-N","InChI=1S/C22H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h9-10H,2-8,11-23H2,1H3/b10-9+","CCCCCCCC/C=C/CCCCCCCCCCCCN","C22H45N1",0,"323.35520045","324.362476902","346.34442153","341.389026008","322.347923998",382.369053366,10.51,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25034",{"$error":"#N/A"},"PERIFOSINE",{"$error":"#N/A"},"157716-52-4",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCO[P]([O-])(=O)OC1CC[N+](C)(C)CC1",false,"cp_cat","SZFPYBIJACMNJV-UHFFFAOYSA-O","InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3/p+1","CCCCCCCCCCCCCCCCCCOP(=O)(OC1CC[N+](CC1)(C)C)O","SZFPYBIJACMNJV-UHFFFAOYSA-O","InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3/p+1","CCCCCCCCCCCCCCCCCCOP(=O)(OC1CC[N+](CC1)(C)C)O","C25H53N1O4P1",1,"462.371220676","463.378497128","485.360441756","480.405046234","461.363944224",521.385073592,8.312,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89495",{"$error":"#N/A"},"5-nitrouracil","5-Nitrouracil","611-08-5",{"$error":"#N/A"},"OC1=NC(O)=C(C=N1)[N+]([O-])=O",false,"kemimarket","TUARVSWVPPVUGS-UHFFFAOYSA-N","InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)","Oc1ncc(c(n1)O)[N+](=O)[O-]","TUARVSWVPPVUGS-UHFFFAOYSA-N","InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)","Oc1ncc(c(n1)O)[N+](=O)[O-]","C4H3N3O4",0,"157.012355606","158.019632058","180.001576686","175.046181164","156.005079154",216.026208522,1.123,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1862","16205;23385;24497;26380;27052;34824;34967;53566;53942;64599;65094;65949;77273;79289;79290;79291;121880;122816","cadmium myristate","Potassium myristate;potassium myristate;POTASSIUM MYRISTATE;CALCIUM MYRISTATE;calcium myristate;tetrachloro-?-hydroxy[?-myristato-O:O)]dichromium;ZINC MYRISTATE;ammonium myristate;Lithium myristate;TETRADECANOIC ACID, LITHIUM SALT;LITHIUM MYRISTATE;Tetradecanoic acid, lithium salt;myristic acid, lead salt;myristic acid, compound with 2-aminoethanol (1:1);lead dimyristate;Lead dimyristate;aluminium myristate;ALUMINUM MYRISTATE;magnesium myristate;MAGNESIUM MYRISTATE;tris(2-hydroxyethyl)ammonium myristate;TEA-MYRISTATE;Bis(2-hydroxyethyl)ammonium myristate;Bisphenol A;Myristic acid;MYRISTIC ACID;myristic acid;Tetradecanoic acid;SODIUM MYRISTATE;Sodium myristate;sodium myristate;Tetradecanoic acid, sodium salt;MYRISTAMIDE DIPA","10196-67-5","13429-27-1;15284-51-2;15659-56-0;16260-27-8;16530-71-5;20336-96-3;20403-41-2;31756-97-5;32112-52-0;4040-50-0;4086-70-8;41669-40-3;53404-39-0;544-63-8;822-12-8;83270-36-4","[Cd++].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O;[K+].CCCCCCCCCCCCCC([O-])=O;[Ca++].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O;[OH-].[Cl-].[Cl-].[Cl-].[Cl-].[Cr+3].[Cr+3].CCCCCCCCCCCCCC([O-])=O;[Zn++].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O;[NH4+].CCCCCCCCCCCCCC([O-])=O;[Li+].CCCCCCCCCCCCCC([O-])=O;[Pb].CCCCCCCCCCCCCC([O-])=O;CCCCCCCCCCCCCC(O)=O.NCCO;CCCCCCCCCCCCCC(O)=O;[Al+3].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O;[Mg++].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O;CCCCCCCCCCCCCC(O)=O.OCCN(CCO)CCO;CCCCCCCCCCCCCC(O)=O.OCCNCCO;CCCCCCCCCCCCCC(=O)O;[Na+].CCCCCCCCCCCCCC([O-])=O;CCCCCCCCCCCCCC([O-])=O.CC(O)C[NH2+]CC(C)O",true,"cp_cat;kemimarket;cosing;reach_annex_iii;efsa;norman;eucosmetics;normanct15;stoffident;tox21sl;toxcast;t3db;oecd_hpv","TUNFSRHWOTWDNC-UHFFFAOYSA-N","InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)","CCCCCCCCCCCCCC(=O)O","TUNFSRHWOTWDNC-UHFFFAOYSA-N","InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)","CCCCCCCCCCCCCC(=O)O","C14H28O2",0,"228.208930136","229.216206588","251.198151216","246.242755694","227.201653684",287.222783052,6.432,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"surfactant = 553","cleansing = 110; emulsifying = 110; fragrance = 110; lubricant = 110; perfuming = 110; flavorant = 1; supporting compound = 1; surfactant = 1","manufacturing = 95; personal_care = 90; cosmetics = 55; pesticide = 35; cleaning_washing = 30; inert_ingredient = 30; detected = 25; fragrance = 25; machines = 25; paint = 25; arts_crafts = 20; building_construction = 20; chemical = 20; filler = 20; automotive_care = 15; building_material = 15; child_use = 15; cigarettes = 15; consumer_use = 15; metals = 15; raw_material = 15; toys = 15; adhesive = 10; baby_use = 10; bath = 10; beverage = 10; clay = 10; detergent = 10; fluid_property_modulator = 10; food_additive = 10; food_contact = 10; human_metabolite = 10; lotion = 10; lubricant = 10; paper = 10; perfume = 10; soap = 10; surface_treatment = 10; wash = 10; active_ingredient = 5; agricultural = 5; biocide = 5; body = 5; construction = 5; consumer_use_ACToRUseDB = 5; cream = 5; disinfectant_byproduct = 5; drawing = 5; drinking_water_contaminant = 5; drug = 5; electronics = 5; eye = 5; face = 5; flavor = 5; flooring = 5; food = 5; food_additive_ACToRUseDB = 5; fragrance_ACToRUseDB = 5; hand = 5; inactive_ingredient = 5; industrial_fluid = 5; industrial_manufacturing_ACToRUseDB = 5; inert_ACToRUseDB = 5; insulation = 5; juice = 5; plastics = 5; polish = 5; surfactant = 5; volatile_organic = 5","ACToR Assays and Lists = 120; SPIN detpcat = 85; Retail Product Categories/Walmart = 65; SPIN Industrial sector = 65; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 40; SPIN NACE = 40; SPIN UC62 = 40; ACToR UseDB = 25; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 25; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 25; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 10; EPA Design for the Environment (DfE) = 5; Human Toxome Project (HTP) = 5"]
["55103",{"$error":"#N/A"},"9-allyl-2-chlorothioxanthen-9-ol",{"$error":"#N/A"},"33049-88-6",{"$error":"#N/A"},"OC1(CC=C)c2ccccc2Sc3ccc(Cl)cc13",false,"reach_annex_iii","TVKIVQFMOWEWHQ-UHFFFAOYSA-N","InChI=1S/C16H13ClOS/c1-2-9-16(18)12-5-3-4-6-14(12)19-15-8-7-11(17)10-13(15)16/h2-8,10,18H,1,9H2","C=CCC1(O)c2cc(Cl)ccc2Sc2c1cccc2","TVKIVQFMOWEWHQ-UHFFFAOYSA-N","InChI=1S/C16H13ClOS/c1-2-9-16(18)12-5-3-4-6-14(12)19-15-8-7-11(17)10-13(15)16/h2-8,10,18H,1,9H2","C=CCC1(O)c2cc(Cl)ccc2Sc2c1cccc2","C16H13Cl1O1S1",0,"288.037563476","289.044839928","311.026784556","306.071389034","287.030287024",347.051416392,4.656,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["48030","48031","2-Hydroxy-4-methoxy-2'-methylbenzophenone","2-hydroxy-4-methoxy-2'-methylbenzophenone","27847-83-2",{"$error":"#N/A"},"COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1C;COc1ccc(c(O)c1)C(=O)c2ccccc2C",false,"kemimarket;reach_annex_iii","TVTDRMGBCRLHSY-UHFFFAOYSA-N","InChI=1S/C15H14O3/c1-10-5-3-4-6-12(10)15(17)13-8-7-11(18-2)9-14(13)16/h3-9,16H,1-2H3","COc1ccc(c(c1)O)C(=O)c1ccccc1C","TVTDRMGBCRLHSY-UHFFFAOYSA-N","InChI=1S/C15H14O3/c1-10-5-3-4-6-12(10)15(17)13-8-7-11(18-2)9-14(13)16/h3-9,16H,1-2H3","COc1ccc(c(c1)O)C(=O)c1ccccc1C","C15H14O3",0,"242.094294308","243.10157076","265.083515388","260.128119866","241.087017856",301.108147224,3.951,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43637",{"$error":"#N/A"},"Disodium 4,4'-bis[[4-amino-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",{"$error":"#N/A"},"25295-51-6",{"$error":"#N/A"},"[Na+].[Na+].Nc1nc(NCCO)nc(Nc2ccc(\\C=C\\c3ccc(Nc4nc(N)nc(NCCO)n4)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)n1",false,"reach_annex_iii","TWCLNPUAJFHKLX-UHFFFAOYSA-N","InChI=1S/C24H28N12O8S2/c25-19-31-21(27-7-9-37)35-23(33-19)29-15-5-3-13(17(11-15)45(39,40)41)1-2-14-4-6-16(12-18(14)46(42,43)44)30-24-34-20(26)32-22(36-24)28-8-10-38/h1-6,11-12,37-38H,7-10H2,(H,39,40,41)(H,42,43,44)(H4,25,27,29,31,33,35)(H4,26,28,30,32,34,36)","OCCNc1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(N)nc(n2)NCCO)nc(n1)N","TWCLNPUAJFHKLX-OWOJBTEDSA-N","InChI=1S/C24H28N12O8S2/c25-19-31-21(27-7-9-37)35-23(33-19)29-15-5-3-13(17(11-15)45(39,40)41)1-2-14-4-6-16(12-18(14)46(42,43)44)30-24-34-20(26)32-22(36-24)28-8-10-38/h1-6,11-12,37-38H,7-10H2,(H,39,40,41)(H,42,43,44)(H4,25,27,29,31,33,35)(H4,26,28,30,32,34,36)/b2-1+","OCCNc1nc(Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)Nc2nc(N)nc(n2)NCCO)nc(n1)N","C24H28N12O8S2",0,"676.159447436","677.166723888","699.148668516","694.193272994","675.152170984",735.173300352,-1.792,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["22760",{"$error":"#N/A"},"5-Methoxycanthine-6-on",{"$error":"#N/A"},"15071-56-4",{"$error":"#N/A"},"COC1=Cc2nccc3c4ccccc4n(C1=O)c23",false,"cp_cat","TXEFUSAHPIYZHD-UHFFFAOYSA-N","InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3","COc1cc2nccc3c2n(c1=O)c1ccccc31","TXEFUSAHPIYZHD-UHFFFAOYSA-N","InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3","COc1cc2nccc3c2n(c1=O)c1ccccc31","C15H10N2O2",0,"250.07422758","251.081504032","273.06344866","268.108053138","249.066951128",309.088080496,2.874,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"child_use = 1; consumer_use_ACToRUseDB = 1; detected = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["33431","33432","1,4-Benzenediol, 2,6-diiodo-","2,6-diiodohydroquinone","1955-21-1",{"$error":"#N/A"},"OC1=CC(I)=C(O)C(I)=C1;Oc1cc(I)c(O)c(I)c1",false,"kemimarket;reach_annex_iii","TXLWEPPRCDCHRB-UHFFFAOYSA-N","InChI=1S/C6H4I2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H","Oc1cc(I)c(c(c1)I)O","TXLWEPPRCDCHRB-UHFFFAOYSA-N","InChI=1S/C6H4I2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H","Oc1cc(I)c(c(c1)I)O","C6H4I2O2",0,"361.830075368","362.83735182","384.819296448","379.863900926","360.822798916",420.843928284,3.346,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6891","58880","cis,cis-Muconic acid","(E,E)-Muconic acid;trans,trans-buta-1,3-diene-1,4-dicarboxylic acid","1119-72-8","3588-17-8","OC(=O)\\C=C\\C=C\\C(O)=O",false,"cp_cat;kemimarket;mzclouddb;reach_annex_iii","TXXHDPDFNKHHGW-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)","OC(=O)C=CC=CC(=O)O","TXXHDPDFNKHHGW-ZPUQHVIOSA-N","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+","OC(=O)/C=C/C=C/C(=O)O","C6H6O4",0,"142.026608672","143.033885124","165.015829752","160.06043423","141.01933222",201.040461588,-0.144,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["105127",{"$error":"#N/A"},"1,2-dimethyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl)propen-1-yl acetate",{"$error":"#N/A"},"68555-61-3",{"$error":"#N/A"},"CC(OC(C)=O)C(/C)=C/C1C(=CCCC1(C)C)C",false,"reach_annex_iii;cp_cat","TYUPZTIJMKMYHL-UHFFFAOYSA-N","InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3","CC(=O)OC(C(=CC1C(=CCCC1(C)C)C)C)C","TYUPZTIJMKMYHL-ZRDIBKRKSA-N","InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+","CC(=O)OC(/C(=C/C1C(=CCCC1(C)C)C)/C)C","C16H26O2",0,"250.193280072","251.200556524","273.182501152","268.22710563","249.18600362",309.207132988,4.862,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58159",{"$error":"#N/A"},"11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-methanesulphonate","11ß,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-methanesulphonate","35410-28-7",{"$error":"#N/A"},"CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COS(C)(=O)=O",false,"norman","TZEYKLAAPSZABE-UHFFFAOYSA-N","InChI=1S/C22H30O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h6,8,10,15-17,19,24,26H,4-5,7,9,11-12H2,1-3H3","O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C","TZEYKLAAPSZABE-UHFFFAOYSA-N","InChI=1S/C22H30O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h6,8,10,15-17,19,24,26H,4-5,7,9,11-12H2,1-3H3","O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C","C22H30O7S1",0,"438.17122403","439.178500482","461.16044511","456.205049588","437.163947578",497.185076946,0.651,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69914","69915","1,3-Dioxolo[4,5-b]acridin-10(5H)-one, 4,11-dimethoxy-5-methyl-","4,11-dimethoxy-5-methyl-1,3-dioxolo[4,5-b]acridin-10(5H)-one","475-91-2",{"$error":"#N/A"},"COC1=C2N(C)C3=CC=CC=C3C(=O)C2=C(OC)C2=C1OCO2;COc1c2OCOc2c(OC)c3C(=O)c4ccccc4N(C)c13",false,"kemimarket;mzclouddb;reach_annex_iii","TZZNUDMEMFBPQI-UHFFFAOYSA-N","InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15(21-3)17-16(14(11)20-2)22-8-23-17/h4-7H,8H2,1-3H3","COc1c2OCOc2c(c2c1n(C)c1c(c2=O)cccc1)OC","TZZNUDMEMFBPQI-UHFFFAOYSA-N","InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15(21-3)17-16(14(11)20-2)22-8-23-17/h4-7H,8H2,1-3H3","COc1c2OCOc2c(c2c1n(C)c1c(c2=O)cccc1)OC","C17H15N1O5",0,"313.09502259","314.102299042","336.08424367","331.128848148","312.087746138",372.108875506,4.261,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10284","37522","N-benzoyl-DL-alanine","N-Benzoylalanine;N-benzoylalanine","1205-02-3","2198-64-3","CC(NC(=O)c1ccccc1)C(O)=O",false,"reach_annex_iii","UAQVHNZEONHPQG-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)","CC(C(=O)O)NC(=O)c1ccccc1","UAQVHNZEONHPQG-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)","CC(C(=O)O)NC(=O)c1ccccc1","C10H11N1O3",0,"193.073893222","194.081169674","216.063114302","211.10771878","192.06661677",252.087746138,1.335,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["17813","17814;33346;108546","deferoxamine mesilate","Deferoxamine mesilate;Deferoxamine mesylate;N'-[5-[[4-[[5-(acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxysuccinamide monohydrochloride;Deferoxamine;deferoxamine","138-14-7","1950-39-6;70-51-9","CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.C[S](O)(=O)=O;CS(O)(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN;[H+].[Cl-].CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN;CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN",true,"reach_annex_iii;cp_cat;kemimarket;tox21sl;stoffident;swisspharma;norman","UBQYURCVBFRUQT-UHFFFAOYSA-N","InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)","NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O","UBQYURCVBFRUQT-UHFFFAOYSA-N","InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)","NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O","C25H48N6O8",0,"560.353362556","561.360639008","583.342583636","578.387188114","559.346086104",619.367215472,-2.156,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 8; chelator = 2; drug_ACToRUseDB = 1; iron = 1; siderophore = 1","ACToR Assays and Lists = 4; Drugbank = 4; ACToR UseDB = 1"]
["135376",{"$error":"#N/A"},"a-methylpiperidine-1-ethanol",{"$error":"#N/A"},"934-90-7",{"$error":"#N/A"},"C[C@H](O)C[NH+]1CCCCC1",false,"reach_annex_iii","UCASFSAKVJTSET-UHFFFAOYSA-N","InChI=1S/C8H17NO/c1-8(10)7-9-5-3-2-4-6-9/h8,10H,2-7H2,1H3","CC(CN1CCCCC1)O","UCASFSAKVJTSET-QMMMGPOBSA-N","InChI=1S/C8H17NO/c1-8(10)7-9-5-3-2-4-6-9/h8,10H,2-7H2,1H3/t8-/m0/s1","C[C@@H](CN1CCCCC1)O","C8H17N1O1",0,"143.131014174","144.138290626","166.120235254","161.164839732","142.123737722",202.14486709,0.678,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118781",{"$error":"#N/A"},"Diethyl (3-fluoro-4-nitrophenyl)methylmalonate",{"$error":"#N/A"},"78543-06-3",{"$error":"#N/A"},"CCOC(=O)C(Cc1ccc(c(F)c1)[N+]([O-])=O)C(=O)OCC",false,"reach_annex_iii","UCKZYHWFZVLWKL-UHFFFAOYSA-N","InChI=1S/C14H16FNO6/c1-3-21-13(17)10(14(18)22-4-2)7-9-5-6-12(16(19)20)11(15)8-9/h5-6,8,10H,3-4,7H2,1-2H3","CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)F)[N+](=O)[O-]","UCKZYHWFZVLWKL-UHFFFAOYSA-N","InChI=1S/C14H16FNO6/c1-3-21-13(17)10(14(18)22-4-2)7-9-5-6-12(16(19)20)11(15)8-9/h5-6,8,10H,3-4,7H2,1-2H3","CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)F)[N+](=O)[O-]","C14H16F1N1O6",0,"313.096165442","314.103441894","336.085386522","331.129991","312.08888899",372.110018358,2.901,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92192","92193","Benzene, 1-iodo-4-methyl-","4-iodotoluene","624-31-7",{"$error":"#N/A"},"CC1=CC=C(I)C=C1;Cc1ccc(I)cc1",false,"kemimarket;reach_annex_iii","UDHAWRUAECEBHC-UHFFFAOYSA-N","InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","Cc1ccc(cc1)I","UDHAWRUAECEBHC-UHFFFAOYSA-N","InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","Cc1ccc(cc1)I","C7H7I1",0,"217.959248224","218.966524676","240.948469304","235.993073782","216.951971772",276.97310114,3.527,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8058","8059;8060","Bromophenol blue","3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione;Tetrabromophenol blue;BROMPHENOL BLUE;tetrabromophenol blue","115-39-9",{"$error":"#N/A"},"OC1=C(Br)C=C(C=C1Br)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(Br)=C(O)C(Br)=C1;Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1;Oc1c(Br)cc(cc1Br)C2(O[S](=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4",false,"kemimarket;stoffident;norman;cosing;reach_annex_iii;cp_cat","UDSAIICHUKSCKT-UHFFFAOYSA-N","InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H","Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O","UDSAIICHUKSCKT-UHFFFAOYSA-N","InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H","Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O","C19H10Br4O5S1",0,"665.69824575","666.705522202","688.68746683","683.732071308","664.690969298",724.712098666,6.194,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"antioxidant = 2","antimicrobial = 1; antioxidant = 1","inert_ingredient = 4; pesticide = 4; chemical = 1; child_use = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; laboratory = 1; lawn_garden = 1; toys = 1","ACToR Assays and Lists = 4; ACToR UseDB = 2; Retail Product Categories/Walmart = 1; SPIN UC62 = 1"]
["77750",{"$error":"#N/A"},"3-amino-1H-pyrazol-5-ol",{"$error":"#N/A"},"53666-79-8",{"$error":"#N/A"},"NC1=CC(=O)NN1",false,"reach_annex_iii","UELIBMUMKLRTKJ-UHFFFAOYSA-N","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)","N=C1NNC(=O)C1","UELIBMUMKLRTKJ-UHFFFAOYSA-N","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)","N=C1NNC(=O)C1","C3H5N3O1",0,"99.04326181","100.050538262","122.03248289","117.077087368","98.035985358",158.057114726,-0.099,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["125114",{"$error":"#N/A"},"Methyl 3-amino-4-(4-chlorobenzene-1-sulfonyl)-5-(methylsulfanyl)thiophene-2-carboxylate",{"$error":"#N/A"},"845266-18-4",{"$error":"#N/A"},"COC(=O)C1=C(N)C(=C(SC)S1)S(=O)(=O)C1=CC=C(Cl)C=C1",false,"mzclouddb","UFELMQAESMNOAN-UHFFFAOYSA-N","InChI=1S/C13H12ClNO4S3/c1-19-12(16)10-9(15)11(13(20-2)21-10)22(17,18)8-5-3-7(14)4-6-8/h3-6H,15H2,1-2H3","COC(=O)c1sc(c(c1N)S(=O)(=O)c1ccc(cc1)Cl)SC","UFELMQAESMNOAN-UHFFFAOYSA-N","InChI=1S/C13H12ClNO4S3/c1-19-12(16)10-9(15)11(13(20-2)21-10)22(17,18)8-5-3-7(14)4-6-8/h3-6H,15H2,1-2H3","COC(=O)c1sc(c(c1N)S(=O)(=O)c1ccc(cc1)Cl)SC","C13H12Cl1N1O4S3",0,"376.961697774","377.968974226","399.950918854","394.995523332","375.954421322",435.97555069,3.733,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138983",{"$error":"#N/A"},"(2E,6Z)-dodeca-2,6-dienol",{"$error":"#N/A"},"94133-54-7",{"$error":"#N/A"},"CCCCC/C=C/CC/C=C/CO",false,"reach_annex_iii","UFPCISMLRCAWMQ-UHFFFAOYSA-N","InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3","CCCCCC=CCCC=CCO","UFPCISMLRCAWMQ-MVQNEBOGSA-N","InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3/b7-6+,11-10+","CCCCC/C=C/CC/C=C/CO","C12H22O1",0,"182.167065324","183.174341776","205.156286404","200.200890882","181.159788872",241.18091824,4.571,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71291","71292","Naphthalene-1,5-disulphonamide","1,5-Naphthalenedisulfonamide","49650-84-2",{"$error":"#N/A"},"N[S](=O)(=O)c1cccc2c1cccc2[S](N)(=O)=O;NS(=O)(=O)C1=CC=CC2=C(C=CC=C12)S(N)(=O)=O",false,"reach_annex_iii;kemimarket","UGTLNJSCSSEXDI-UHFFFAOYSA-N","InChI=1S/C10H10N2O4S2/c11-17(13,14)9-5-1-3-7-8(9)4-2-6-10(7)18(12,15)16/h1-6H,(H2,11,13,14)(H2,12,15,16)","NS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)N","UGTLNJSCSSEXDI-UHFFFAOYSA-N","InChI=1S/C10H10N2O4S2/c11-17(13,14)9-5-1-3-7-8(9)4-2-6-10(7)18(12,15)16/h1-6H,(H2,11,13,14)(H2,12,15,16)","NS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)N","C10H10N2O4S2",0,"286.00819828","287.015474732","308.99741936","304.042023838","285.000921828",345.022051196,0.206,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91235","91236","Benzamide, 4-methyl-","p-toluamide","619-55-6",{"$error":"#N/A"},"CC1=CC=C(C=C1)C(N)=O;Cc1ccc(cc1)C(N)=O",false,"kemimarket;reach_annex_iii","UHBGYFCCKRAEHA-UHFFFAOYSA-N","InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)","NC(=O)c1ccc(cc1)C","UHBGYFCCKRAEHA-UHFFFAOYSA-N","InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)","NC(=O)c1ccc(cc1)C","C8H9N1O1",0,"135.068413918","136.07569037","158.057634998","153.102239476","134.061137466",194.082266834,1.346,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11355",{"$error":"#N/A"},"2-Naphthalenecarboxamide, N-[4-(acetylamino)phenyl]-4-[[5-(aminocarbonyl)-2-chlorophenyl]azo]-3-hydroxy-","N-[4-(acetylamino)phenyl]-4-[[5-(aminocarbonyl)-2-chlorophenyl]azo]-3-hydroxynaphthalene-2-carboxamide","12236-64-5",{"$error":"#N/A"},"CC(=O)NC1=CC=C(NC(=O)C2=CC3=CC=CC=C3C(N=NC3=CC(=CC=C3Cl)C(N)=O)=C2O)C=C1",false,"stoffident","UHZVOVCIPHZPEI-UHFFFAOYSA-N","InChI=1S/C26H20ClN5O4/c1-14(33)29-17-7-9-18(10-8-17)30-26(36)20-12-15-4-2-3-5-19(15)23(24(20)34)32-31-22-13-16(25(28)35)6-11-21(22)27/h2-13,34H,1H3,(H2,28,35)(H,29,33)(H,30,36)","CC(=O)Nc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(=O)N","UHZVOVCIPHZPEI-UHFFFAOYSA-N","InChI=1S/C26H20ClN5O4/c1-14(33)29-17-7-9-18(10-8-17)30-26(36)20-12-15-4-2-3-5-19(15)23(24(20)34)32-31-22-13-16(25(28)35)6-11-21(22)27/h2-13,34H,1H3,(H2,28,35)(H,29,33)(H,30,36)","CC(=O)Nc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(=O)N","C26H20Cl1N5O4",0,"501.12038188","502.127658332","524.10960296","519.154207438","500.113105428",560.134234796,5.163,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"organic pigment = 4","liquid color = 1; organic pigment = 1; paste = 1; pigment = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["66121",{"$error":"#N/A"},"1-phenylprop-2-yn-1-ol",{"$error":"#N/A"},"4187-87-5",{"$error":"#N/A"},"OC(C#C)c1ccccc1",false,"reach_annex_iii","UIGLAZDLBZDVBL-UHFFFAOYSA-N","InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H","OC(c1ccccc1)C#C","UIGLAZDLBZDVBL-UHFFFAOYSA-N","InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H","OC(c1ccccc1)C#C","C9H8O1",0,"132.057514876","133.064791328","155.046735956","150.091340434","131.050238424",191.071367792,1.344,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66250",{"$error":"#N/A"},"pros-methylimidazoleacetic acid",{"$error":"#N/A"},"4200-48-0",{"$error":"#N/A"},"Cn1cncc1CC(O)=O",false,"cp_cat","UJCGYTCAMOHYCG-UHFFFAOYSA-N","InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)","Cn1cncc1CC(=O)O","UJCGYTCAMOHYCG-UHFFFAOYSA-N","InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)","Cn1cncc1CC(=O)O","C6H8N2O2",0,"140.058577516","141.065853968","163.047798596","158.092403074","139.051301064",199.072430432,-0.297,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["12171",{"$error":"#N/A"},"Morphine methylbromide",{"$error":"#N/A"},"125-23-5",{"$error":"#N/A"},"[Br-].C[N+]1(C)CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35",false,"cp_cat","UJSDOZFJXZOOGN-UHFFFAOYSA-O","InChI=1S/C18H21NO3/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,21H,7-9H2,1-2H3/p+1","OC1C=CC2C34C1Oc1c4c(CC2[N+](CC3)(C)C)ccc1O","UJSDOZFJXZOOGN-XSSYPUMDSA-O","InChI=1S/C18H21NO3/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,21H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1","O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)(C)C)ccc1O","C18H22N1O3",1,"300.159968574","301.167245026","323.149189654","318.193794132","299.152692122",359.17382149,0.299,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36767",{"$error":"#N/A"},"Niflumic acid met 12 -298",{"$error":"#N/A"},"215182-89-1",{"$error":"#N/A"},"FC(F)(C1=CC(CC(Nc2ncccc2C(O)=O)=C1)=O)F",false,"norman","UKAUNWOUVFXPJY-UHFFFAOYSA-N","InChI=1S/C13H9F3N2O3/c14-13(15,16)7-4-8(6-9(19)5-7)18-11-10(12(20)21)2-1-3-17-11/h1-3,5H,4,6H2,(H,20,21)","O=C1CC(=Nc2ncccc2C(=O)O)CC(=C1)C(F)(F)F","UKAUNWOUVFXPJY-QGMBQPNBSA-N","InChI=1S/C13H9F3N2O3/c14-13(15,16)7-4-8(6-9(19)5-7)18-11-10(12(20)21)2-1-3-17-11/h1-3,5H,4,6H2,(H,20,21)/b18-8+","O=C1C/C(=N/c2ncccc2C(=O)O)/CC(=C1)C(F)(F)F","C13H9F3N2O3",0,"298.056526768","299.06380322","321.045747848","316.090352326","297.049250316",357.070379684,0.833,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41517",{"$error":"#N/A"},"triflumidate",{"$error":"#N/A"},"24243-89-8",{"$error":"#N/A"},"CCOC(=O)N(c1cccc(c1)C(=O)c2ccccc2)[S](=O)(=O)C(F)(F)F",false,"cp_cat","ULANGSAJTINEBA-UHFFFAOYSA-N","InChI=1S/C17H14F3NO5S/c1-2-26-16(23)21(27(24,25)17(18,19)20)14-10-6-9-13(11-14)15(22)12-7-4-3-5-8-12/h3-11H,2H2,1H3","CCOC(=O)N(S(=O)(=O)C(F)(F)F)c1cccc(c1)C(=O)c1ccccc1","ULANGSAJTINEBA-UHFFFAOYSA-N","InChI=1S/C17H14F3NO5S/c1-2-26-16(23)21(27(24,25)17(18,19)20)14-10-6-9-13(11-14)15(22)12-7-4-3-5-8-12/h3-11H,2H2,1H3","CCOC(=O)N(S(=O)(=O)C(F)(F)F)c1cccc(c1)C(=O)c1ccccc1","C17H14F3N1O5S1",0,"401.054477888","402.06175434","424.043698968","419.088303446","400.047201436",460.068330804,4.162,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["128094",{"$error":"#N/A"},"1,1'-(Decane-1,10-diyl)bis(2-amino-1,5-dihydro-4H-imidazol-4-one)","1,1'-(decane-1,10-diyl)bis[2-amino-1,5-dihydro-4H-imidazol-4-one]","85508-21-0",{"$error":"#N/A"},"NC1=NC(=O)CN1CCCCCCCCCCN1CC(=O)N=C1N",false,"kemimarket","ULIKHNRXJNYEIK-UHFFFAOYSA-N","InChI=1S/C16H28N6O2/c17-15-19-13(23)11-21(15)9-7-5-3-1-2-4-6-8-10-22-12-14(24)20-16(22)18/h1-12H2,(H2,17,19,23)(H2,18,20,24)","NC1=NC(=O)CN1CCCCCCCCCCN1CC(=O)N=C1N","ULIKHNRXJNYEIK-UHFFFAOYSA-N","InChI=1S/C16H28N6O2/c17-15-19-13(23)11-21(15)9-7-5-3-1-2-4-6-8-10-22-12-14(24)20-16(22)18/h1-12H2,(H2,17,19,23)(H2,18,20,24)","NC1=NC(=O)CN1CCCCCCCCCCN1CC(=O)N=C1N","C16H28N6O2",0,"336.227374196","337.234650648","359.216595276","354.261199754","335.220097744",395.241227112,3.246,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74907",{"$error":"#N/A"},"2,2-Dipropylpentanoic acid","2,2-dipropylvaleric acid","52061-75-3",{"$error":"#N/A"},"CCCC(CCC)(CCC)C(O)=O",false,"kemimarket;reach_annex_iii","UMJGAWHIMHSGMU-UHFFFAOYSA-N","InChI=1S/C11H22O2/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H,12,13)","CCCC(C(=O)O)(CCC)CCC","UMJGAWHIMHSGMU-UHFFFAOYSA-N","InChI=1S/C11H22O2/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H,12,13)","CCCC(C(=O)O)(CCC)CCC","C11H22O2",0,"186.161979944","187.169256396","209.151201024","204.195805502","185.154703492",245.17583286,4.081,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25543",{"$error":"#N/A"},"IBUTAMOREN",{"$error":"#N/A"},"159634-47-6",{"$error":"#N/A"},"CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=O",false,"cp_cat","UMUPQWIGCOZEOY-UHFFFAOYSA-N","InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)","O=C(C(NC(=O)C(N)(C)C)COCc1ccccc1)N1CCC2(CC1)CN(c1c2cccc1)S(=O)(=O)C","UMUPQWIGCOZEOY-JOCHJYFZSA-N","InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1","O=C([C@H](NC(=O)C(N)(C)C)COCc1ccccc1)N1CCC2(CC1)CN(c1c2cccc1)S(=O)(=O)C","C27H36N4O5S1",0,"528.240641022","529.247917474","551.229862102","546.27446658","527.23336457",587.254493938,1.914,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["131572",{"$error":"#N/A"},"2-phenylbutyramide",{"$error":"#N/A"},"90-26-6",{"$error":"#N/A"},"CCC(C(N)=O)c1ccccc1",false,"reach_annex_iii","UNFGQCCHVMMMRF-UHFFFAOYSA-N","InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)","CCC(c1ccccc1)C(=O)N","UNFGQCCHVMMMRF-UHFFFAOYSA-N","InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)","CCC(c1ccccc1)C(=O)N","C10H13N1O1",0,"163.099714046","164.106990498","186.088935126","181.133539604","162.092437594",222.113566962,1.504,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43999",{"$error":"#N/A"},"N-methylpentylamine","N-Methylpentylamine","25419-06-1",{"$error":"#N/A"},"CCCCCNC",false,"kemimarket;reach_annex_iii","UOIWOHLIGKIYFE-UHFFFAOYSA-N","InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3","CCCCCNC","UOIWOHLIGKIYFE-UHFFFAOYSA-N","InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3","CCCCCNC","C6H15N1",0,"101.12044949","102.127725942","124.10967057","119.154275048","100.113173038",160.134302406,1.743,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["984","39703","1,4-Chrysenedione","1,4-Chrysenequinone|chrysene-1,4-dione;Chrysene-1,2-quinone","100900-16-1","2304-83-8","O=C1C=CC(=O)C2=C1C=CC1=C2C=CC2=CC=CC=C12;O=C\\4c3c(ccc2c1ccccc1ccc23)C(=O)/C=C/4",false,"massbankeusp;norman","UORKIKBNUWJNJF-UHFFFAOYSA-N","InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H","O=C1C=CC(=O)c2c1ccc1c2ccc2c1cccc2","UORKIKBNUWJNJF-UHFFFAOYSA-N","InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H","O=C1C=CC(=O)c2c1ccc1c2ccc2c1cccc2","C18H10O2",0,"258.06807956","259.075356012","281.05730064","276.101905118","257.060803108",317.081932476,3.972,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["131566","131567","Diethyl(methyl)(2-(3-methyl-2-phenylvaleryloxy)ethyl)ammonium bromide","valethamate","90-22-2",{"$error":"#N/A"},"[Br-].CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1;CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1",false,"reach_annex_iii;norman","UPPMZCXMQRVMME-UHFFFAOYSA-N","InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1","CCC(C(c1ccccc1)C(=O)OCC[N+](CC)(CC)C)C","UPPMZCXMQRVMME-UHFFFAOYSA-N","InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1","CCC(C(c1ccccc1)C(=O)OCC[N+](CC)(CC)C)C","C19H32N1O2",1,"306.243304274","307.250580726","329.232525354","324.277129832","305.236027822",365.25715719,4.138,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["12498",{"$error":"#N/A"},"2-ethyl-2-methyl-1,3-dioxolane","2-Ethyl-2-methyl-1,3-dioxolane","126-39-6",{"$error":"#N/A"},"CCC1(C)OCCO1",false,"kemimarket;reach_annex_iii","UPZFLZYXYGBAPL-UHFFFAOYSA-N","InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3","CCC1(C)OCCO1","UPZFLZYXYGBAPL-UHFFFAOYSA-N","InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3","CCC1(C)OCCO1","C6H12O2",0,"116.083729624","117.091006076","139.072950704","134.117555182","115.076453172",175.09758254,0.992,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65142",{"$error":"#N/A"},"16-a-chloro-3-methoxyoestra-1,3,5(10)-trien-17-one",{"$error":"#N/A"},"4091-75-2",{"$error":"#N/A"},"COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](Cl)C4=O)[C@@H]3CCc2c1",false,"reach_annex_iii","UQIPVSBPFZSWGD-UHFFFAOYSA-N","InChI=1S/C19H23ClO2/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-17H,3,5,7-8,10H2,1-2H3","COc1ccc2c(c1)CCC1C2CCC2(C1CC(C2=O)Cl)C","UQIPVSBPFZSWGD-ILYVXUQDSA-N","InChI=1S/C19H23ClO2/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-17H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,19+/m1/s1","COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)Cl)C","C19H23Cl1O2",0,"318.138657686","319.145934138","341.127878766","336.172483244","317.131381234",377.152510602,4.223,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53526",{"$error":"#N/A"},"Naphthalene, butyl-",{"$error":"#N/A"},"31711-50-9",{"$error":"#N/A"},"CCCCc1cccc2ccccc12",false,"cp_cat","URGSMJLDEFDWNX-UHFFFAOYSA-N","InChI=1S/C14H16/c1-2-3-7-12-9-6-10-13-8-4-5-11-14(12)13/h4-6,8-11H,2-3,7H2,1H3","CCCCc1cccc2c1cccc2","URGSMJLDEFDWNX-UHFFFAOYSA-N","InChI=1S/C14H16/c1-2-3-7-12-9-6-10-13-8-4-5-11-14(12)13/h4-6,8-11H,2-3,7H2,1H3","CCCCc1cccc2c1cccc2","C14H16",0,"184.125200512","185.132476964","207.114421592","202.15902607","183.11792406",243.139053428,5.327,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 2; inert_ingredient = 1","ACToR Assays and Lists = 2"]
["80085","80086","SULISATIN","Disodium 1,3-dihydro-7-methyl-2-oxo-2H-indole-3,3-diylbis(p-phenylene) bis(sulphate)","54935-03-4","54935-04-5","Cc1cccc2c1NC(=O)C2(c3ccc(O[S](O)(=O)=O)cc3)c4ccc(O[S](O)(=O)=O)cc4;[Na+].[Na+].Cc1cccc2c1NC(=O)C2(c3ccc(O[S]([O-])(=O)=O)cc3)c4ccc(O[S]([O-])(=O)=O)cc4",false,"cp_cat;reach_annex_iii","URNFTLVCQLRCMN-UHFFFAOYSA-N","InChI=1S/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)","Cc1cccc2c1NC(=O)C2(c1ccc(cc1)OS(=O)(=O)O)c1ccc(cc1)OS(=O)(=O)O","URNFTLVCQLRCMN-UHFFFAOYSA-N","InChI=1S/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)","Cc1cccc2c1NC(=O)C2(c1ccc(cc1)OS(=O)(=O)O)c1ccc(cc1)OS(=O)(=O)O","C21H17N1O9S2",0,"491.034472594","492.041749046","514.023693674","509.068298152","490.027196142",550.04832551,0.335,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["33927",{"$error":"#N/A"},"Nicotinamide N-oxide","nicotinamide N-oxide","1986-81-8",{"$error":"#N/A"},"NC(=O)C1=C[N+]([O-])=CC=C1",false,"kemimarket;mzclouddb","USSFUVKEHXDAPM-UHFFFAOYSA-N","InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)","[O-][n+]1cccc(c1)C(=O)N","USSFUVKEHXDAPM-UHFFFAOYSA-N","InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)","[O-][n+]1cccc(c1)C(=O)N","C6H6N2O2",0,"138.042927452","139.050203904","161.032148532","156.07675301","137.035651",197.056780368,0.222,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"human_metabolite = 2","ACToR Assays and Lists = 2"]
["31762","31763","o-Tolyl cyclohexanecarboxylate","o-tolyl cyclohexanecarboxylate","18731-58-3",{"$error":"#N/A"},"CC1=CC=CC=C1OC(=O)C1CCCCC1;Cc1ccccc1OC(=O)C2CCCCC2",false,"kemimarket;reach_annex_iii","UTBUSXPYYDGYGA-UHFFFAOYSA-N","InChI=1S/C14H18O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3","O=C(C1CCCCC1)Oc1ccccc1C","UTBUSXPYYDGYGA-UHFFFAOYSA-N","InChI=1S/C14H18O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3","O=C(C1CCCCC1)Oc1ccccc1C","C14H18O2",0,"218.130679816","219.137956268","241.119900896","236.164505374","217.123403364",277.144532732,3.946,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4404",{"$error":"#N/A"},"Ditridecyl succinate",{"$error":"#N/A"},"10595-83-2",{"$error":"#N/A"},"CCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCC",false,"kemimarket;reach_annex_iii","UTLUBBFIVPRZFF-UHFFFAOYSA-N","InChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3","CCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCC","UTLUBBFIVPRZFF-UHFFFAOYSA-N","InChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3","CCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCC","C30H58O4",0,"482.433510336","483.440786788","505.422731416","500.467335894","481.426233884",541.447363252,12.874,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71577",{"$error":"#N/A"},"3-Fluorobenzoic hydrazide",{"$error":"#N/A"},"499-55-8",{"$error":"#N/A"},"NNC(=O)c1cccc(F)c1",false,"reach_annex_iii","UUISEXNUHLZEDB-UHFFFAOYSA-N","InChI=1S/C7H7FN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)","NNC(=O)c1cccc(c1)F","UUISEXNUHLZEDB-UHFFFAOYSA-N","InChI=1S/C7H7FN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)","NNC(=O)c1cccc(c1)F","C7H7F1N2O1",0,"154.054241064","155.061517516","177.043462144","172.088066622","153.046964612",213.06809398,0.59,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33608","114278","Dec-5-ene","trans-dec-5-ene","19689-19-1","7433-56-9","CCCC\\C=C\\CCCC",false,"reach_annex_iii;cp_cat","UURSXESKOOOTOV-UHFFFAOYSA-N","InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3","CCCCC=CCCCC","UURSXESKOOOTOV-MDZDMXLPSA-N","InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3/b10-9+","CCCC/C=C/CCCC","C10H20",0,"140.15650064","141.163777092","163.14572172","158.190326198","139.149224188",199.170353556,5.514,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"consumer_use_ACToRUseDB = 1","ACToR UseDB = 1"]
["96130",{"$error":"#N/A"},"4-hydroxy-1-methyl-3-[(3-nitrophenyl)azo]-2-quinolone","2(1H)-Quinolinone, 4-hydroxy-1-methyl-3-[(3-nitrophenyl)azo]-","6439-53-8",{"$error":"#N/A"},"CN1C(=O)C(N=NC2=CC=CC(=C2)[N+]([O-])=O)=C(O)C2=CC=CC=C12",false,"kemimarket","UVIQGZHNZXMSAP-UHFFFAOYSA-N","InChI=1S/C16H12N4O4/c1-19-13-8-3-2-7-12(13)15(21)14(16(19)22)18-17-10-5-4-6-11(9-10)20(23)24/h2-9,14H,1H3","CN1C(=O)C(N=Nc2cccc(c2)[N+](=O)[O-])C(=O)c2c1cccc2","UVIQGZHNZXMSAP-UHFFFAOYSA-N","InChI=1S/C16H12N4O4/c1-19-13-8-3-2-7-12(13)15(21)14(16(19)22)18-17-10-5-4-6-11(9-10)20(23)24/h2-9,14H,1H3","CN1C(=O)C(N=Nc2cccc(c2)[N+](=O)[O-])C(=O)c2c1cccc2","C16H12N4O4",0,"324.085854904","325.093131356","347.075075984","342.119680462","323.078578452",383.09970782,2.55,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127284",{"$error":"#N/A"},"(S)-N,N-diethyl-1-(4-fluorobenzoyl)-5-oxopyrrolidine-2-carboxamide",{"$error":"#N/A"},"85187-26-4",{"$error":"#N/A"},"CCN(CC)C(=O)C1CCC(=O)N1C(=O)c2ccc(F)cc2",false,"reach_annex_iii","UWCLQNOADLPZHJ-UHFFFAOYSA-N","InChI=1S/C16H19FN2O3/c1-3-18(4-2)16(22)13-9-10-14(20)19(13)15(21)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3","CCN(C(=O)C1CCC(=O)N1C(=O)c1ccc(cc1)F)CC","UWCLQNOADLPZHJ-UHFFFAOYSA-N","InChI=1S/C16H19FN2O3/c1-3-18(4-2)16(22)13-9-10-14(20)19(13)15(21)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3","CCN(C(=O)C1CCC(=O)N1C(=O)c1ccc(cc1)F)CC","C16H19F1N2O3",0,"306.137970688","307.14524714","329.127191768","324.171796246","305.130694236",365.151823604,1.841,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101746",{"$error":"#N/A"},"[1R-(1a,4aß,10aa)]-[1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthryl]methyl methacrylate",{"$error":"#N/A"},"67989-99-5",{"$error":"#N/A"},"CC(C)c1ccc2c(CCC3C(C)(CCCC23C)COC(=O)C(C)=C)c1",false,"reach_annex_iii","UWLWNCBJWXHVRS-UHFFFAOYSA-N","InChI=1S/C24H34O2/c1-16(2)18-8-10-20-19(14-18)9-11-21-23(5,12-7-13-24(20,21)6)15-26-22(25)17(3)4/h8,10,14,16,21H,3,7,9,11-13,15H2,1-2,4-6H3","CC(=C)C(=O)OCC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C","UWLWNCBJWXHVRS-UHFFFAOYSA-N","InChI=1S/C24H34O2/c1-16(2)18-8-10-20-19(14-18)9-11-21-23(5,12-7-13-24(20,21)6)15-26-22(25)17(3)4/h8,10,14,16,21H,3,7,9,11-13,15H2,1-2,4-6H3","CC(=C)C(=O)OCC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C","C24H34O2",0,"354.255880328","355.26315678","377.245101408","372.289705886","353.248603876",413.269733244,7.251,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138055",{"$error":"#N/A"},"5,5,7-trimethylocta-3,7-dien-2-one",{"$error":"#N/A"},"94021-45-1",{"$error":"#N/A"},"CC(=C)CC(C)(C)\\C=C\\C(C)=O",false,"reach_annex_iii","UXHQEWRXRXZPBE-UHFFFAOYSA-N","InChI=1S/C11H18O/c1-9(2)8-11(4,5)7-6-10(3)12/h6-7H,1,8H2,2-5H3","CC(=O)C=CC(CC(=C)C)(C)C","UXHQEWRXRXZPBE-VOTSOKGWSA-N","InChI=1S/C11H18O/c1-9(2)8-11(4,5)7-6-10(3)12/h6-7H,1,8H2,2-5H3/b7-6+","CC(=O)/C=C/C(CC(=C)C)(C)C","C11H18O1",0,"166.135765196","167.143041648","189.124986276","184.169590754","165.128488744",225.149618112,3.212,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7931",{"$error":"#N/A"},"fosquidone",{"$error":"#N/A"},"114517-02-1",{"$error":"#N/A"},"CC1c2ccccc2Cn3cc4C(=O)c5c(O[P](O)(=O)OCc6ccccc6)cccc5C(=O)c4c13",false,"cp_cat","UXTSQCOOUJTIAC-UHFFFAOYSA-N","InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33)","O=C1c2c(cccc2C(=O)c2c1cn1c2C(C)c2c(C1)cccc2)OP(=O)(OCc1ccccc1)O","UXTSQCOOUJTIAC-UHFFFAOYSA-N","InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33)","O=C1c2c(cccc2C(=O)c2c1cn1c2C(C)c2c(C1)cccc2)OP(=O)(OCc1ccccc1)O","C28H22N1O6P1",0,"499.118473924","500.125750376","522.107695004","517.152299482","498.111197472",558.13232684,5.638,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37217","37218","1H-2,3-benzothiazin-4(3H)-one 2,2-dioxide","1H-2,3-Benzothiazin-4(3H)-one 2,2-dioxide","21784-53-2",{"$error":"#N/A"},"O=C1N[S](=O)(=O)Cc2ccccc12;O=C1NS(=O)(=O)CC2=CC=CC=C12",false,"reach_annex_iii;kemimarket","UYXCSOAMZMOWRY-UHFFFAOYSA-N","InChI=1S/C8H7NO3S/c10-8-7-4-2-1-3-6(7)5-13(11,12)9-8/h1-4H,5H2,(H,9,10)","O=C1NS(=O)(=O)Cc2c1cccc2","UYXCSOAMZMOWRY-UHFFFAOYSA-N","InChI=1S/C8H7NO3S/c10-8-7-4-2-1-3-6(7)5-13(11,12)9-8/h1-4H,5H2,(H,9,10)","O=C1NS(=O)(=O)Cc2c1cccc2","C8H7N1O3S1",0,"197.014663824","198.021940276","220.003884904","215.048489382","196.007387372",256.02851674,0.444,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["38090",{"$error":"#N/A"},"Dioctylbis(stearoyloxy)stannane",{"$error":"#N/A"},"22205-26-1",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC",false,"kemimarket","UZFVQGTYOXJWTF-UHFFFAOYSA-L","InChI=1S/2C18H36O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-7-8-6-4-2;/h2*2-17H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2","CCCCCCCC[Sn](OC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC","UZFVQGTYOXJWTF-UHFFFAOYSA-L","InChI=1S/2C18H36O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-7-8-6-4-2;/h2*2-17H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2","CCCCCCCC[Sn](OC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC","C52H104O4Sn1",0,"912.695656508","913.70293296","935.684877588","930.729482066","911.688380056",971.709509424,26.3," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34219","34220","Decoyinine","Angustmycin A","2004-04-8",{"$error":"#N/A"},"C=C1[C@H]([C@H]([C@](O1)(CO)n2cnc3c2ncnc3N)O)O;NC1=C2N=CN(C2=NC=N1)[C@]1(CO)OC(=C)[C@@H](O)[C@H]1O",false,"norman;itnantibiotic","UZSSGAOAYPICBZ-UHFFFAOYSA-N","InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)","OCC1(OC(=C)C(C1O)O)n1cnc2c1ncnc2N","UZSSGAOAYPICBZ-SOCHQFKDSA-N","InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1","OC[C@]1(OC(=C)[C@H]([C@H]1O)O)n1cnc2c1ncnc2N","C11H13N5O4",0,"279.096753946","280.104030398","302.085975026","297.130579504","278.089477494",338.110606862,-0.682,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["145117",{"$error":"#N/A"},"1-[2-[2-chloro-4-(4-chloro-phenoxy)-phenyl]-2-1H-[1,2,4]triazol-yl]-ethanol",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"OC(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2O)cc1Cl",false,"norman","VAQPXEJTEHKUJV-UHFFFAOYSA-N","InChI=1S/C16H13Cl2N3O3/c17-10-1-4-16(14(22)5-10)24-11-2-3-12(13(18)6-11)15(23)7-21-9-19-8-20-21/h1-6,8-9,15,22-23H,7H2","Clc1ccc(c(c1)O)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O","VAQPXEJTEHKUJV-UHFFFAOYSA-N","InChI=1S/C16H13Cl2N3O3/c17-10-1-4-16(14(22)5-10)24-11-2-3-12(13(18)6-11)15(23)7-21-9-19-8-20-21/h1-6,8-9,15,22-23H,7H2","Clc1ccc(c(c1)O)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O","C16H13Cl2N3O3",0,"365.033396726","366.040673178","388.022617806","383.067222284","364.026120274",424.047249642,2.895,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54224","54225","5-Methylhex-5-en-2-one","5-Hexen-2-one, 5-methyl-;5-methylhex-5-en-2-one","3240-09-3",{"$error":"#N/A"},"CC(=C)CCC(=O)C;CC(=C)CCC(C)=O",false,"efsa;kemimarket;cp_cat","VBCIOOKAKHGVMI-UHFFFAOYSA-N","InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3","CC(=C)CCC(=O)C","VBCIOOKAKHGVMI-UHFFFAOYSA-N","InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3","CC(=C)CCC(=O)C","C7H12O1",0,"112.088815004","113.096091456","135.078036084","130.122640562","111.081538552",171.10266792,1.272,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 3","flavorant = 3","food_additive = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["133827","133828","3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-octacosafluoro-15-(trifluoromethyl)hexadecyl acrylate (EINECS)","3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-octacosafluoro-15-(trifluoromethyl)hexadecyl acrylate;3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-Octacosafluoro-15-(trifluoromethyl)hexadecyl acrylate","91615-22-4",{"$error":"#N/A"},"C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)COC(=O)C=C;FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C",false,"norman;kemimarket;pfastrier;sfishfluoro;reach_annex_iii","VCEPSAITQNAZCU-UHFFFAOYSA-N","InChI=1S/C20H7F31O2/c1-2-5(52)53-4-3-6(21,22)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(23,19(46,47)48)20(49,50)51/h2H,1,3-4H2","C=CC(=O)OCCC(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","VCEPSAITQNAZCU-UHFFFAOYSA-N","InChI=1S/C20H7F31O2/c1-2-5(52)53-4-3-6(21,22)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(23,19(46,47)48)20(49,50)51/h2H,1,3-4H2","C=CC(=O)OCCC(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C20H7F31O2",0,"867.995103664","869.002380116","890.984324744","886.028929222","866.987827212",927.00895658,14.787,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103290",{"$error":"#N/A"},"dibutyl[N-(carboxymethyl)-N-(2-hydroxyethyl)glycinato(2-)]tin",{"$error":"#N/A"},"68239-46-3",{"$error":"#N/A"},"CCCC[Sn]|1(|[O]C(=O)CN(CCO)CC([O]|1)=O)CCCC",false,"cp_cat","VCLJYKDNLQXFRL-UHFFFAOYSA-L","InChI=1S/C6H11NO5.2C4H9.Sn/c8-2-1-7(3-5(9)10)4-6(11)12;2*1-3-4-2;/h8H,1-4H2,(H,9,10)(H,11,12);2*1,3-4H2,2H3;/q;;;+2/p-2","CCCC[Sn]1(CCCC)OC(=O)CN(CC(=O)O1)CCO","VCLJYKDNLQXFRL-UHFFFAOYSA-L","InChI=1S/C6H11NO5.2C4H9.Sn/c8-2-1-7(3-5(9)10)4-6(11)12;2*1-3-4-2;/h8H,1-4H2,(H,9,10)(H,11,12);2*1,3-4H2,2H3;/q;;;+2/p-2","CCCC[Sn]1(CCCC)OC(=O)CN(CC(=O)O1)CCO","C14H27N1O5Sn1",0,"409.091117674","410.098394126","432.080338754","427.124943232","408.083841222",468.10497059,2.45," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["12722","12723;12724;12725","Fenhexamid","N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide;fenhexamid","126833-17-8",{"$error":"#N/A"},"CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1;CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl;CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl;CC1(CCCCC1)C(=O)Nc2ccc(O)c(Cl)c2Cl",false,"dntscreen;frenchlist;kemimarket;massbankref;mzclouddb;stoffident;swisspest;tox21sl;toxcast;ujibade;t3db;norman;efsa;reach_annex_iii;cp_cat;tedx2","VDLGAVXLJYLFDH-UHFFFAOYSA-N","InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)","O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O","VDLGAVXLJYLFDH-UHFFFAOYSA-N","InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)","O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O","C14H17Cl2N1O2",0,"301.063634214","302.070910666","324.052855294","319.097459772","300.056357762",360.07748713,4.228,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 51; food_residue = 17; crop = 7; agrochemical = 6; active_ingredient = 5; fruit = 4; agricultural = 3; pesticide_conventional = 3; food_additive = 2; animal = 1; flowers = 1; hunting = 1; industrial_manufacturing_ACToRUseDB = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 73; SPIN NACE = 4; ACToR UseDB = 2; SPIN UC62 = 1"]
["12983",{"$error":"#N/A"},"2,3,-Dihydroxybenzoylserine",{"$error":"#N/A"},"127658-43-9",{"$error":"#N/A"},"OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O",false,"cp_cat","VDTYHTVHFIIEIL-UHFFFAOYSA-N","InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)","OCC(C(=O)O)NC(=O)c1cccc(c1O)O","VDTYHTVHFIIEIL-LURJTMIESA-N","InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1","OC[C@@H](C(=O)O)NC(=O)c1cccc(c1O)O","C10H11N1O6",0,"241.058637082","242.065913534","264.047858162","259.09246264","240.05136063",300.072489998,0.41,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["143366","143367","Benzamide, N-(4-amino-5-methoxy-2-methylphenyl)-","4'-amino-5'-methoxy-2'-methylbenzanilide","99-21-8",{"$error":"#N/A"},"COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N;COc1cc(NC(=O)c2ccccc2)c(C)cc1N",false,"kemimarket;reach_annex_iii","VENDXQNWODZJGB-UHFFFAOYSA-N","InChI=1S/C15H16N2O2/c1-10-8-12(16)14(19-2)9-13(10)17-15(18)11-6-4-3-5-7-11/h3-9H,16H2,1-2H3,(H,17,18)","COc1cc(NC(=O)c2ccccc2)c(cc1N)C","VENDXQNWODZJGB-UHFFFAOYSA-N","InChI=1S/C15H16N2O2/c1-10-8-12(16)14(19-2)9-13(10)17-15(18)11-6-4-3-5-7-11/h3-9H,16H2,1-2H3,(H,17,18)","COc1cc(NC(=O)c2ccccc2)c(cc1N)C","C15H16N2O2",0,"256.121177772","257.128454224","279.110398852","274.15500333","255.11390132",315.135030688,2.317,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52398",{"$error":"#N/A"},"(trichloromethyl)oxirane","1,2-Epoxy-3,3,3-trichloropropane","3083-23-6",{"$error":"#N/A"},"ClC(Cl)(Cl)C1CO1",false,"kemimarket;reach_annex_iii","VFEXYZINKMLLAK-UHFFFAOYSA-N","InChI=1S/C3H3Cl3O/c4-3(5,6)2-1-7-2/h2H,1H2","ClC(C1OC1)(Cl)Cl","VFEXYZINKMLLAK-UHFFFAOYSA-N","InChI=1S/C3H3Cl3O/c4-3(5,6)2-1-7-2/h2H,1H2","ClC(C1OC1)(Cl)Cl","C3H3Cl3O1",0,"159.924947846","160.932224298","182.914168926","177.958773404","158.917671394",218.938800762,1.683,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88351",{"$error":"#N/A"},"2-phenylbenzo[h]chromen-4-one","alpha-naphthoflavone","604-59-1",{"$error":"#N/A"},"O=C1C=C(Oc2c1ccc3ccccc23)c4ccccc4",false,"cp_cat;tedx2","VFMMPHCGEFXGIP-UHFFFAOYSA-N","InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H","O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1","VFMMPHCGEFXGIP-UHFFFAOYSA-N","InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H","O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1","C19H12O2",0,"272.083729624","273.091006076","295.072950704","290.117555182","271.076453172",331.09758254,6.152,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug_ACToRUseDB = 1","ACToR UseDB = 1"]
["80417","80418;143142","Bitertanol","bitertanol;ß-([1,1'-biphenyl]-4-yloxy)-a-tert-butyl-1H-1,2,4-triazol-1-ethanol;?-([1,1-biphenyl]-4-yloxy)-?-tert-butyl-1H-1,2,4-triazol-1-ethanol","55179-31-2","98169-49-4","CC(C)(C)C(O)C(OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1;CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3;CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O",false,"frenchlist;kemimarket;stoffident;tox21sl;toxcast;ujibade;efsa;reach_annex_iii;cp_cat;ec_eds;tedx2;norman","VGPIBGGRCVEHQZ-UHFFFAOYSA-N","InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3","OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1","VGPIBGGRCVEHQZ-UHFFFAOYSA-N","InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3","OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1","C20H23N3O2",0,"337.179027006","338.186303458","360.168248086","355.212852564","336.171750554",396.192879922,4.382,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 27; food_residue = 12; active_ingredient = 3; agricultural = 3; animal = 1; crop = 1; hunting = 1; industrial_manufacturing_ACToRUseDB = 1; pesticide_ACToRUseDB = 1; pesticide_conventional = 1","ACToR Assays and Lists = 37; SPIN NACE = 4; ACToR UseDB = 2; SPIN detpcat = 1; SPIN UC62 = 1"]
["77389",{"$error":"#N/A"},"1,2-bis(4-fluorophenyl)-2-hydroxyethan-1-one",{"$error":"#N/A"},"53458-16-5",{"$error":"#N/A"},"OC(c1ccc(F)cc1)C(=O)c2ccc(F)cc2",false,"reach_annex_iii","VGZHWXAFILGMSR-UHFFFAOYSA-N","InChI=1S/C14H10F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13,17H","Fc1ccc(cc1)C(=O)C(c1ccc(cc1)F)O","VGZHWXAFILGMSR-UHFFFAOYSA-N","InChI=1S/C14H10F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13,17H","Fc1ccc(cc1)C(=O)C(c1ccc(cc1)F)O","C14H10F2O2",0,"248.06488596","249.072162412","271.05410704","266.098711518","247.057609508",307.078738876,2.759,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1012",{"$error":"#N/A"},"2-butyloctyl methacrylate",{"$error":"#N/A"},"10097-26-4",{"$error":"#N/A"},"CCCCCCC(CCCC)COC(=O)C(C)=C",false,"reach_annex_iii","VHGQXSVGGOZFAO-UHFFFAOYSA-N","InChI=1S/C16H30O2/c1-5-7-9-10-12-15(11-8-6-2)13-18-16(17)14(3)4/h15H,3,5-13H2,1-2,4H3","CCCCC(COC(=O)C(=C)C)CCCCCC","VHGQXSVGGOZFAO-UHFFFAOYSA-N","InChI=1S/C16H30O2/c1-5-7-9-10-12-15(11-8-6-2)13-18-16(17)14(3)4/h15H,3,5-13H2,1-2,4H3","CCCCC(COC(=O)C(=C)C)CCCCCC","C16H30O2",0,"254.2245802","255.231856652","277.21380128","272.258405758","253.217303748",313.238433116,6.344,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136242",{"$error":"#N/A"},"Methyl octahydro-8,8-dimethyl-1-naphthoate",{"$error":"#N/A"},"93840-18-7",{"$error":"#N/A"},"COC(=O)C1CCCC2=C1C(C)(C)CCC2",false,"reach_annex_iii","VIDBKIOLSDNNGH-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-14(2)9-5-7-10-6-4-8-11(12(10)14)13(15)16-3/h11H,4-9H2,1-3H3","COC(=O)C1CCCC2=C1C(C)(C)CCC2","VIDBKIOLSDNNGH-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-14(2)9-5-7-10-6-4-8-11(12(10)14)13(15)16-3/h11H,4-9H2,1-3H3","COC(=O)C1CCCC2=C1C(C)(C)CCC2","C14H22O2",0,"222.161979944","223.169256396","245.151201024","240.195805502","221.154703492",281.17583286,3.376,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101807","101808","Norethindrone","norethisterone","68-22-4",{"$error":"#N/A"},"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H];C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C",false,"t3db;dntscreen;frenchlist;kemimarket;massbankref;nemilist;oehha;stoffident;swisspharma;tox21sl;toxcast;norman;cp_cat","VIKNJXKGJWUCNN-UHFFFAOYSA-N","InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3","C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12","VIKNJXKGJWUCNN-XGXHKTLJSA-N","InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1","C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12","C20H26O2",0,"298.193280072","299.200556524","321.182501152","316.22710563","297.18600362",357.207132988,3.244,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 15; detected = 2; drinking_water_contaminant = 2; food = 2; contraceptive = 1; drug_ACToRUseDB = 1; progestin = 1","ACToR Assays and Lists = 15; Drugbank = 2; ACToR UseDB = 1"]
["87000",{"$error":"#N/A"},"(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid",{"$error":"#N/A"},"5947-49-9",{"$error":"#N/A"},"C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc23)C(O)=O",false,"reach_annex_iii","VJILEYKNALCDDV-UHFFFAOYSA-N","InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)","Oc1ccc2c(c1)C1(C)CCCC(C1CC2)(C)C(=O)O","VJILEYKNALCDDV-OIISXLGYSA-N","InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1","Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O","C17H22O3",0,"274.156894564","275.164171016","297.146115644","292.190720122","273.149618112",333.17074748,3.92,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50273",{"$error":"#N/A"},"8-bromoadenosine",{"$error":"#N/A"},"2946-39-6",{"$error":"#N/A"},"Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12",false,"reach_annex_iii","VJUPMOPLUQHMLE-UHFFFAOYSA-N","InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)","OCC1OC(C(C1O)O)n1c(Br)nc2c1ncnc2N","VJUPMOPLUQHMLE-UUOKFMHZSA-N","InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1","OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Br)nc2c1ncnc2N","C10H12Br1N5O4",0,"345.007266814","346.014543266","367.996487894","363.041092372","343.999990362",404.02111973,-0.609,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138686",{"$error":"#N/A"},"Dodecyl cyclohexanecarboxylate",{"$error":"#N/A"},"94107-45-6",{"$error":"#N/A"},"CCCCCCCCCCCCOC(=O)C1CCCCC1",false,"kemimarket;reach_annex_iii","VKXPLQQDMIORSG-UHFFFAOYSA-N","InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2-17H2,1H3","CCCCCCCCCCCCOC(=O)C1CCCCC1","VKXPLQQDMIORSG-UHFFFAOYSA-N","InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2-17H2,1H3","CCCCCCCCCCCCOC(=O)C1CCCCC1","C19H36O2",0,"296.271530392","297.278806844","319.260751472","314.30535595","295.26425394",355.285383308,8.056,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40332",{"$error":"#N/A"},"4,4-dimethyl-3-oxovaleraldehyde","4,4-Dimethyl-3-oxovaleraldehyde","23459-13-4",{"$error":"#N/A"},"CC(C)(C)C(=O)CC=O",false,"kemimarket;reach_annex_iii","VLJKEQYDVMCGHW-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-7(2,3)6(9)4-5-8/h5H,4H2,1-3H3","O=CCC(=O)C(C)(C)C","VLJKEQYDVMCGHW-UHFFFAOYSA-N","InChI=1S/C7H12O2/c1-7(2,3)6(9)4-5-8/h5H,4H2,1-3H3","O=CCC(=O)C(C)(C)C","C7H12O2",0,"128.083729624","129.091006076","151.072950704","146.117555182","127.076453172",187.09758254,1.127,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["128019",{"$error":"#N/A"},"Trisodium 7-[[4-chloro-6-[phenyl(sulphonatomethyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulphonatophenyl)azo]naphthalene-2-sulphonate",{"$error":"#N/A"},"85455-59-0",{"$error":"#N/A"},"[Na+].[Na+].[Na+].COc1ccc(N\\N=C\\2C(=O)c3ccc(Nc4nc(Cl)nc(n4)N(C[S]([O-])(=O)=O)c5ccccc5)cc3C=C2[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O",false,"reach_annex_iii","VLQATCDMOQTNQJ-UHFFFAOYSA-N","InChI=1S/C27H22ClN7O11S3/c1-46-18-8-10-20(21(13-18)48(40,41)42)33-34-23-22(49(43,44)45)12-15-11-16(7-9-19(15)24(23)36)29-26-30-25(28)31-27(32-26)35(14-47(37,38)39)17-5-3-2-4-6-17/h2-13,23H,14H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)","COc1ccc(c(c1)S(=O)(=O)O)N=NC1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)Nc1nc(Cl)nc(n1)N(c1ccccc1)CS(=O)(=O)O","VLQATCDMOQTNQJ-JEIPZWNWSA-N","InChI=1S/C27H22ClN7O11S3/c1-46-18-8-10-20(21(13-18)48(40,41)42)33-34-23-22(49(43,44)45)12-15-11-16(7-9-19(15)24(23)36)29-26-30-25(28)31-27(32-26)35(14-47(37,38)39)17-5-3-2-4-6-17/h2-13,23H,14H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)/b34-33+","COc1ccc(c(c1)S(=O)(=O)O)/N=N/C1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)Nc1nc(Cl)nc(n1)N(c1ccccc1)CS(=O)(=O)O","C27H22Cl1N7O11S3",0,"751.022794494","752.030070946","774.012015574","769.056620052","750.015518042",810.03664741,1.379,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78301","78302","5-Amino-2,4-dichlorophenoxyacetic acid","5-amino-2,4-dichlorophenoxyacetic acid","5397-71-7",{"$error":"#N/A"},"NC1=CC(OCC(O)=O)=C(Cl)C=C1Cl;Nc1cc(OCC(O)=O)c(Cl)cc1Cl",false,"kemimarket;reach_annex_iii","VMNPETQUBQUXAP-UHFFFAOYSA-N","InChI=1S/C8H7Cl2NO3/c9-4-1-5(10)7(2-6(4)11)14-3-8(12)13/h1-2H,3,11H2,(H,12,13)","Nc1cc(OCC(=O)O)c(cc1Cl)Cl","VMNPETQUBQUXAP-UHFFFAOYSA-N","InChI=1S/C8H7Cl2NO3/c9-4-1-5(10)7(2-6(4)11)14-3-8(12)13/h1-2H,3,11H2,(H,12,13)","Nc1cc(OCC(=O)O)c(cc1Cl)Cl","C8H7Cl2N1O3",0,"234.980298514","235.987574966","257.969519594","253.014124072","233.973022062",293.99415143,1.746,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54137",{"$error":"#N/A"},"2-Naphthalenecarboxamide, 4-[(2,5-dichlorophenyl)azo]-3-hydroxy-N-(2-methylphenyl)-","4-[(2,5-dichlorophenyl)azo]-3-hydroxy-2-naphtho-o-toluidide","32332-65-3",{"$error":"#N/A"},"CC1=C(NC(=O)C2=C(O)C(N=NC3=C(Cl)C=CC(Cl)=C3)=C3C=CC=CC3=C2)C=CC=C1",false,"kemimarket","VMZHEMAZGRUVNX-UHFFFAOYSA-N","InChI=1S/C24H17Cl2N3O2/c1-14-6-2-5-9-20(14)27-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)29-28-21-13-16(25)10-11-19(21)26/h2-13,30H,1H3,(H,27,31)","Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1C)Cl","VMZHEMAZGRUVNX-UHFFFAOYSA-N","InChI=1S/C24H17Cl2N3O2/c1-14-6-2-5-9-20(14)27-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)29-28-21-13-16(25)10-11-19(21)26/h2-13,30H,1H3,(H,27,31)","Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1C)Cl","C24H17Cl2N3O2",0,"449.069782234","450.077058686","472.059003314","467.103607792","448.062505782",508.08363515,7.87,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83526",{"$error":"#N/A"},"Benzeneboronic acid, p-methoxy-",{"$error":"#N/A"},"5720-07-0",{"$error":"#N/A"},"COC1=CC=C(C=C1)B(O)O",false,"kemimarket","VOAAEKKFGLPLLU-UHFFFAOYSA-N","InChI=1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3","COc1ccc(cc1)B(O)O","VOAAEKKFGLPLLU-UHFFFAOYSA-N","InChI=1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3","COc1ccc(cc1)B(O)O","C7H9B1O3",0,"152.064474648","153.0717511","175.053695728","170.098300206","151.057198196",211.078327564,0.962,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["38812",{"$error":"#N/A"},"1-(trifluoromethyl)vinyl acetate",{"$error":"#N/A"},"2247-91-8",{"$error":"#N/A"},"CC(=O)OC(=C)C(F)(F)F",false,"reach_annex_iii","VOKGSDIHTCTXDS-UHFFFAOYSA-N","InChI=1S/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3","C=C(C(F)(F)F)OC(=O)C","VOKGSDIHTCTXDS-UHFFFAOYSA-N","InChI=1S/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3","C=C(C(F)(F)F)OC(=O)C","C5H5F3O2",0,"154.024164","155.031440452","177.01338508","172.057989558","153.016887548",213.038016916,1.629,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30046","30047","Triallyl trimesate","Triallyl benzene-1,3,5-tricarboxylate","17832-16-5",{"$error":"#N/A"},"C=CCOC(=O)C1=CC(=CC(=C1)C(=O)OCC=C)C(=O)OCC=C;C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C",false,"kemimarket;reach_annex_iii","VOSUIKFOFHZNED-UHFFFAOYSA-N","InChI=1S/C18H18O6/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3/h4-6,10-12H,1-3,7-9H2","C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C","VOSUIKFOFHZNED-UHFFFAOYSA-N","InChI=1S/C18H18O6/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3/h4-6,10-12H,1-3,7-9H2","C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C","C18H18O6",0,"330.110338296","331.117614748","353.099559376","348.144163854","329.103061844",389.124191212,3.675,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139904",{"$error":"#N/A"},"(2,3-epoxypropyl)ethylbis(2-hydroxyethyl)ammonium chloride",{"$error":"#N/A"},"94213-21-5",{"$error":"#N/A"},"[Cl-].CC(CC1CO1)[NH+](CCO)CCO",false,"reach_annex_iii","VPOKQGHKLYOSKW-UHFFFAOYSA-N","InChI=1S/C9H19NO3/c1-8(6-9-7-13-9)10(2-4-11)3-5-12/h8-9,11-12H,2-7H2,1H3","OCCN(C(CC1CO1)C)CCO","VPOKQGHKLYOSKW-UHFFFAOYSA-N","InChI=1S/C9H19NO3/c1-8(6-9-7-13-9)10(2-4-11)3-5-12/h8-9,11-12H,2-7H2,1H3","OCCN(C(CC1CO1)C)CCO","C9H19N1O3",0,"189.136493478","190.14376993","212.125714558","207.170319036","188.129217026",248.150346394,-0.9,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["24198","24199","Phenyl 2-mercaptobenzoate",{"$error":"#N/A"},"15570-18-0",{"$error":"#N/A"},"SC1=CC=CC=C1C(=O)OC1=CC=CC=C1;Sc1ccccc1C(=O)Oc2ccccc2",false,"kemimarket;reach_annex_iii","VPYKTMHVSTXCMB-UHFFFAOYSA-N","InChI=1S/C13H10O2S/c14-13(11-8-4-5-9-12(11)16)15-10-6-2-1-3-7-10/h1-9,16H","O=C(c1ccccc1S)Oc1ccccc1","VPYKTMHVSTXCMB-UHFFFAOYSA-N","InChI=1S/C13H10O2S/c14-13(11-8-4-5-9-12(11)16)15-10-6-2-1-3-7-10/h1-9,16H","O=C(c1ccccc1S)Oc1ccccc1","C13H10O2S1",0,"230.04015029","231.047426742","253.02937137","248.073975848","229.032873838",289.054003206,3.902,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76290","76291","4-Carboxyphenyl 4-(hexyloxy)benzoate","4-carboxyphenyl 4-(hexyloxy)benzoate","52899-68-0",{"$error":"#N/A"},"CCCCCCOC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C(O)=O;CCCCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C(O)=O",false,"kemimarket;reach_annex_iii","VQLWORYWCJWAAP-UHFFFAOYSA-N","InChI=1S/C20H22O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h6-13H,2-5,14H2,1H3,(H,21,22)","CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O","VQLWORYWCJWAAP-UHFFFAOYSA-N","InChI=1S/C20H22O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h6-13H,2-5,14H2,1H3,(H,21,22)","CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O","C20H22O5",0,"342.146723804","343.154000256","365.135944884","360.180549362","341.139447352",401.16057672,5.542,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64214","65943;66204","4,4-piperidinediol, hydrochloride","4-piperidone;4-Piperidone;4-oxopiperidinium chloride","40064-34-4","41661-47-6;41979-39-9","[H+].O.[Cl-].O=C1CCNCC1;O=C1CCNCC1;[H+].[Cl-].O=C1CCNCC1",false,"reach_annex_iii;kemimarket","VRJHQPZVIGNGMX-UHFFFAOYSA-N","InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2","O=C1CCNCC1","VRJHQPZVIGNGMX-UHFFFAOYSA-N","InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2","O=C1CCNCC1","C5H9N1O1",0,"99.068413918","100.07569037","122.057634998","117.102239476","98.061137466",158.082266834,-0.751,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108892",{"$error":"#N/A"},"Hexasodium 4,4'-bis[[4-chloro-6-[[3-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-4-sulphonatophenyl]amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",{"$error":"#N/A"},"70224-83-8",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2cc(Nc3nc(Cl)nc(Nc4ccc(\\C=C\\c5ccc(Nc6nc(Cl)nc(Nc7ccc(c(c7)N=NC8C(=NN(C8=O)c9cc(Cl)c(cc9Cl)[S]([O-])(=O)=O)C)[S]([O-])(=O)=O)n6)cc5[S]([O-])(=O)=O)c(c4)[S]([O-])(=O)=O)n3)ccc2[S]([O-])(=O)=O)c%10cc(Cl)c(cc%10Cl)[S]([O-])(=O)=O",false,"reach_annex_iii","VRTLGYSFTMMHSY-UHFFFAOYSA-N","InChI=1S/C52H36Cl6N18O20S6/c1-21-43(45(77)75(73-21)35-17-31(55)41(19-29(35)53)101(91,92)93)71-69-33-13-25(9-11-37(33)97(79,80)81)59-49-63-47(57)65-51(67-49)61-27-7-5-23(39(15-27)99(85,86)87)3-4-24-6-8-28(16-40(24)100(88,89)90)62-52-66-48(58)64-50(68-52)60-26-10-12-38(98(82,83)84)34(14-26)70-72-44-22(2)74-76(46(44)78)36-18-32(56)42(20-30(36)54)102(94,95)96/h3-20,43-44H,1-2H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68)","OS(=O)(=O)c1ccc(cc1N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2cc(Cl)c(cc2Cl)S(=O)(=O)O)C)S(=O)(=O)O)nc(n1)Cl","VRTLGYSFTMMHSY-HKIYBFNZSA-N","InChI=1S/C52H36Cl6N18O20S6/c1-21-43(45(77)75(73-21)35-17-31(55)41(19-29(35)53)101(91,92)93)71-69-33-13-25(9-11-37(33)97(79,80)81)59-49-63-47(57)65-51(67-49)61-27-7-5-23(39(15-27)99(85,86)87)3-4-24-6-8-28(16-40(24)100(88,89)90)62-52-66-48(58)64-50(68-52)60-26-10-12-38(98(82,83)84)34(14-26)70-72-44-22(2)74-76(46(44)78)36-18-32(56)42(20-30(36)54)102(94,95)96/h3-20,43-44H,1-2H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68)/b4-3+,71-69?,72-70?","OS(=O)(=O)c1ccc(cc1N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2cc(Cl)c(cc2Cl)S(=O)(=O)O)C)S(=O)(=O)O)nc(n1)Cl","C52H36Cl6N18O20S6",0,"1633.880866372","1634.888142824","1656.870087452","1651.91469193","1632.87358992",1692.894719288,4.312,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69447",{"$error":"#N/A"},"SALETAMIDE",{"$error":"#N/A"},"46803-81-0",{"$error":"#N/A"},"CCN(CC)CCNC(=O)c1ccccc1O",false,"cp_cat","VSSAPBSVPUSKPK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2/c1-3-15(4-2)10-9-14-13(17)11-7-5-6-8-12(11)16/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)","CCN(CCNC(=O)c1ccccc1O)CC","VSSAPBSVPUSKPK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2/c1-3-15(4-2)10-9-14-13(17)11-7-5-6-8-12(11)16/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)","CCN(CCNC(=O)c1ccccc1O)CC","C13H20N2O2",0,"236.1524779","237.159754352","259.14169898","254.186303458","235.145201448",295.166330816,2.578,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["50297",{"$error":"#N/A"},"2,6-bis(1-methylpropyl)-m-cresol",{"$error":"#N/A"},"29472-96-6",{"$error":"#N/A"},"CCC(C)c1ccc(C)c(C(C)CC)c1O",false,"reach_annex_iii","VTCAMIHYZSBDHC-UHFFFAOYSA-N","InChI=1S/C15H24O/c1-6-10(3)13-9-8-12(5)14(15(13)16)11(4)7-2/h8-11,16H,6-7H2,1-5H3","CCC(c1ccc(c(c1O)C(CC)C)C)C","VTCAMIHYZSBDHC-UHFFFAOYSA-N","InChI=1S/C15H24O/c1-6-10(3)13-9-8-12(5)14(15(13)16)11(4)7-2/h8-11,16H,6-7H2,1-5H3","CCC(c1ccc(c(c1O)C(CC)C)C)C","C15H24O1",0,"220.182715388","221.18999184","243.171936468","238.216540946","219.175438936",279.196568304,5.579,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36419",{"$error":"#N/A"},"N-(carboxymethyl)-DL-cysteine",{"$error":"#N/A"},"21301-10-0",{"$error":"#N/A"},"OC(=O)CNC(CS)C(O)=O",false,"reach_annex_iii","VUCDIRJQEQYQRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)","SCC(C(=O)O)NCC(=O)O","VUCDIRJQEQYQRN-UHFFFAOYSA-N","InChI=1S/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)","SCC(C(=O)O)NCC(=O)O","C5H9N1O4S1",0,"179.025228508","180.03250496","202.014449588","197.059054066","178.017952056",238.039081424,-0.637,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33497",{"$error":"#N/A"},"Chlormadinone","Chlormadinon;chlormadinone","1961-77-9",{"$error":"#N/A"},"CC(=O)[C@@]1(O)CC[C@H]2C3C=C(Cl)C4=CC(=O)CCC4(C)[C@H]3CCC12C",false,"norman;reach_annex_iii;cp_cat","VUHJZBBCZGVNDZ-UHFFFAOYSA-N","InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3","O=C1CCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(O)C(=O)C)C)Cl)C","VUHJZBBCZGVNDZ-RVIHVPCJSA-N","InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14?,15-,16-,19?,20?,21-/m0/s1","O=C1CCC2(C(=C1)C(=CC1[C@@H]2CCC2([C@H]1CC[C@]2(O)C(=O)C)C)Cl)C","C21H27Cl1O3",0,"362.164872434","363.172148886","385.154093514","380.198697992","361.157595982",421.17872535,2.65,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144773",{"$error":"#N/A"},"metabolite 505M08 of Dimoxystrobin",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CNC(=O)C(=N\\OC)\\c1ccccc1COc1cc(C)ccc1C(O)=O",false,"norman","VVBFFEYXSJKVET-UHFFFAOYSA-N","InChI=1S/C19H20N2O5/c1-12-8-9-15(19(23)24)16(10-12)26-11-13-6-4-5-7-14(13)17(21-25-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)","CON=C(c1ccccc1COc1cc(C)ccc1C(=O)O)C(=O)NC","VVBFFEYXSJKVET-HEHNFIMWSA-N","InChI=1S/C19H20N2O5/c1-12-8-9-15(19(23)24)16(10-12)26-11-13-6-4-5-7-14(13)17(21-25-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)/b21-17+","CO/N=C(\\c1ccccc1COc1cc(C)ccc1C(=O)O)/C(=O)NC","C19H20N2O5",0,"356.13722176","357.144498212","379.12644284","374.171047318","355.129945308",415.151074676,3.556,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114269",{"$error":"#N/A"},"N-L-?-glutamyl-L-tyrosine",{"$error":"#N/A"},"7432-23-7",{"$error":"#N/A"},"N[C@@H](CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(O)=O",false,"reach_annex_iii","VVLXCWVSSLFQDS-UHFFFAOYSA-N","InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)","O=C(NC(C(=O)O)Cc1ccc(cc1)O)CCC(C(=O)O)N","VVLXCWVSSLFQDS-QWRGUYRKSA-N","InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1","O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CC[C@@H](C(=O)O)N","C14H18N2O6",0,"310.116486316","311.123762768","333.105707396","328.150311874","309.109209864",369.130339232,-2.612,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39931",{"$error":"#N/A"},"Propane, 1,1,1,3,3-pentachloro-",{"$error":"#N/A"},"23153-23-3",{"$error":"#N/A"},"ClC(Cl)CC(Cl)(Cl)Cl",false,"cp_cat;oecd_hpv","VVWFZKBKXPXGBH-UHFFFAOYSA-N","InChI=1S/C3H3Cl5/c4-2(5)1-3(6,7)8/h2H,1H2","ClC(CC(Cl)(Cl)Cl)Cl","VVWFZKBKXPXGBH-UHFFFAOYSA-N","InChI=1S/C3H3Cl5/c4-2(5)1-3(6,7)8/h2H,1H2","ClC(CC(Cl)(Cl)Cl)Cl","C3H3Cl5",0,"213.867738646","214.875015098","236.856959726","231.901564204","212.860462194",272.881591562,3.587,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1"]
["44071","44072","1,3,5-Tribenzylhexahydro-1,3,5-triazine","1,3,5-tribenzylhexahydro-1,3,5-triazine","2547-66-2",{"$error":"#N/A"},"C(N1CN(CC2=CC=CC=C2)CN(CC2=CC=CC=C2)C1)C1=CC=CC=C1;C1N(CN(CN1Cc2ccccc2)Cc3ccccc3)Cc4ccccc4",false,"kemimarket;reach_annex_iii","VWVZIRPJPFJGFE-UHFFFAOYSA-N","InChI=1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2","c1ccc(cc1)CN1CN(CN(C1)Cc1ccccc1)Cc1ccccc1","VWVZIRPJPFJGFE-UHFFFAOYSA-N","InChI=1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2","c1ccc(cc1)CN1CN(CN(C1)Cc1ccccc1)Cc1ccccc1","C24H27N3",0,"357.220497894","358.227774346","380.209718974","375.254323452","356.213221442",416.23435081,5.1,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114926","114927","Benzenamine, 4-(4-(4-methoxyphenyl)-1-piperazinyl)-","1-(4-Aminophenyl)-4-(4-methoxyphenyl)piperazine","74852-62-3",{"$error":"#N/A"},"COC1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(N)C=C1;COc1ccc(cc1)N2CCN(CC2)c3ccc(N)cc3",false,"kemimarket;reach_annex_iii","VXEGSRKPIUDPQT-UHFFFAOYSA-N","InChI=1S/C17H21N3O/c1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15/h2-9H,10-13,18H2,1H3","COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N","VXEGSRKPIUDPQT-UHFFFAOYSA-N","InChI=1S/C17H21N3O/c1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15/h2-9H,10-13,18H2,1H3","COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N","C17H21N3O1",0,"283.168462322","284.175738774","306.157683402","301.20228788","282.16118587",342.182315238,3.38,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28523","28524","2-(2-Naphthalenyl)benzothiophene","2-(2-Naphthyl)-1-thiaindene","17164-77-1",{"$error":"#N/A"},"c1c(sc2ccccc12)-c1ccc2ccccc2c1;S1C2=CC=CC=C2C=C1C1=CC2=CC=CC=C2C=C1",false,"norman;frenchlist;normanpri;stoffident","VXNMJAGOXHIGRF-UHFFFAOYSA-N","InChI=1S/C18H12S/c1-2-6-14-11-16(10-9-13(14)5-1)18-12-15-7-3-4-8-17(15)19-18/h1-12H","c1ccc2c(c1)cc(cc2)c1cc2c(s1)cccc2","VXNMJAGOXHIGRF-UHFFFAOYSA-N","InChI=1S/C18H12S/c1-2-6-14-11-16(10-9-13(14)5-1)18-12-15-7-3-4-8-17(15)19-18/h1-12H","c1ccc2c(c1)cc(cc2)c1cc2c(s1)cccc2","C18H12S1",0,"260.065971114","261.073247566","283.055192194","278.099796672","259.058694662",319.07982403,5.628,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78439",{"$error":"#N/A"},"Ethane-1,2-dithiol","ethane-1,2-dithiol","540-63-6",{"$error":"#N/A"},"SCCS",false,"kemimarket;reach_annex_iii;cp_cat","VYMPLPIFKRHAAC-UHFFFAOYSA-N","InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2","SCCS","VYMPLPIFKRHAAC-UHFFFAOYSA-N","InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2","SCCS","C2H6S2",0,"93.991091652","94.998368104","116.980312732","112.02491721","92.9838152",153.004944568,1.554,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["42843","42844","Benz(a)anthracene, 3-methyl-","3-METHYLBENZ(A)ANTHRACENE","2498-75-1",{"$error":"#N/A"},"CC1=CC2=C(C=C1)C1=CC3=CC=CC=C3C=C1C=C2;Cc1ccc2c(ccc3cc4ccccc4cc23)c1",false,"nistsrm2585;reach_annex_iii","VYZKVUIQCRWXJH-UHFFFAOYSA-N","InChI=1S/C19H14/c1-13-6-9-18-16(10-13)7-8-17-11-14-4-2-3-5-15(14)12-19(17)18/h2-12H,1H3","Cc1ccc2c(c1)ccc1c2cc2ccccc2c1","VYZKVUIQCRWXJH-UHFFFAOYSA-N","InChI=1S/C19H14/c1-13-6-9-18-16(10-13)7-8-17-11-14-4-2-3-5-15(14)12-19(17)18/h2-12H,1H3","Cc1ccc2c(c1)ccc1c2cc2ccccc2c1","C19H14",0,"242.109550448","243.1168269","265.098771528","260.143376006","241.102273996",301.123403364,6.257,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75137","75138","Canadine","5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo[g]benzo-1,3-dioxolo[5,6-a]quinolizine","522-97-4",{"$error":"#N/A"},"COC1=CC=C2CC3N(CCC4=C3C=C3OCOC3=C4)CC2=C1OC;COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC",false,"kemimarket;tox21sl;reach_annex_iii;cp_cat","VZTUIEROBZXUFA-UHFFFAOYSA-N","InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3","COc1c(OC)ccc2c1CN1CCc3c(C1C2)cc1c(c3)OCO1","VZTUIEROBZXUFA-UHFFFAOYSA-N","InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3","COc1c(OC)ccc2c1CN1CCc3c(C1C2)cc1c(c3)OCO1","C20H21N1O4",0,"339.147058162","340.154334614","362.136279242","357.18088372","338.13978171",398.160911078,2.597,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["40351","53399;53400;53401","Thioproperazine dimesilate","thioproperazine dimesilate;Thioproperazine;thioproperazine","2347-80-0","316-81-4","CN(C)[S](=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.C[S](O)(=O)=O.C[S](O)(=O)=O;CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1;CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1;CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1",true,"reach_annex_iii;cp_cat;kemimarket;mzclouddb;stoffident;norman","VZYCZNZBPPHOFY-UHFFFAOYSA-N","InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3","CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C","VZYCZNZBPPHOFY-UHFFFAOYSA-N","InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3","CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C","C22H30N4O2S2",0,"446.1810177","447.188294152","469.17023878","464.214843258","445.173741248",505.194870616,3.032,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; antipsychotic = 1; drug_ACToRUseDB = 1; phenothiazine = 1","ACToR Assays and Lists = 4; Drugbank = 2; ACToR UseDB = 1"]
["122698",{"$error":"#N/A"},"Androsta-4,9(11)-diene-17-carbonitrile, 17-hydroxy-3-oxo-, (17a)-",{"$error":"#N/A"},"83196-56-9",{"$error":"#N/A"},"C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C#N",false,"norman","WAYJZBKPYHUYKH-UHFFFAOYSA-N","InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h6,11,15,17,23H,3-5,7-10H2,1-2H3","N#CC1(O)CCC2C1(C)CC=C1C2CCC2=CC(=O)CCC12C","WAYJZBKPYHUYKH-SAETXWKOSA-N","InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h6,11,15,17,23H,3-5,7-10H2,1-2H3/t15?,17?,18-,19-,20-/m0/s1","N#C[C@@]1(O)CCC2[C@]1(C)CC=C1C2CCC2=CC(=O)CC[C@]12C","C20H25N1O2",0,"311.18852905","312.195805502","334.17775013","329.222354608","310.181252598",370.202381966,2.429,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["57631","57632;57633;57634;57635","PCB-180","2,2',3,4,4',5,5'-Heptachlorobiphenyl;Pentachlorbenzol;PCB 180;2 , 2' , 3 , 4 , 4' , 5 , 5'-heptachlorobiphenyl","35065-29-3",{"$error":"#N/A"},"C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl;ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1;ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl;Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl;Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl",false,"efsa;nemilist;nistsrm2585;stoffident;t3db;norman;reach_annex_iii;cp_cat;tedx2","WBHQEUPUMONIKF-UHFFFAOYSA-N","InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H","Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl","WBHQEUPUMONIKF-UHFFFAOYSA-N","InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H","Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl","C12H3Cl7",0,"391.805444066","392.812720518","414.794665146","409.839269624","390.798167614",450.819296982,8.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"polychlorinated_biphenyl_pcb = 1; prohibited_US = 1","Human Toxome Project (HTP) = 1"]
["18773",{"$error":"#N/A"},"Tylosin","tylosin","1401-69-0",{"$error":"#N/A"},"CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC",false,"norman","WBPYTXDJUQJLPQ-UHFFFAOYSA-N","InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3","O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C","WBPYTXDJUQJLPQ-UHFFFAOYSA-N","InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3","O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C","C46H77N1O17",0,"915.519150014","916.526426466","938.508371094","933.552975572","914.511873562",974.53300293,0.787,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144381",{"$error":"#N/A"},"Degradation-Product",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CC(C)(c1ccccc1)c1cc(c(O)c(c1)C(C)(C)c1cccc(O)c1O)-n1nc2ccccc2n1",false,"norman","WCCLNLKTFJLBAM-UHFFFAOYSA-N","InChI=1S/C30H29N3O3/c1-29(2,19-11-6-5-7-12-19)20-17-22(30(3,4)21-13-10-16-26(34)28(21)36)27(35)25(18-20)33-31-23-14-8-9-15-24(23)32-33/h5-18,34-36H,1-4H3","Oc1cccc(c1O)C(c1cc(cc(c1O)n1nc2c(n1)cccc2)C(c1ccccc1)(C)C)(C)C","WCCLNLKTFJLBAM-UHFFFAOYSA-N","InChI=1S/C30H29N3O3/c1-29(2,19-11-6-5-7-12-19)20-17-22(30(3,4)21-13-10-16-26(34)28(21)36)27(35)25(18-20)33-31-23-14-8-9-15-24(23)32-33/h5-18,34-36H,1-4H3","Oc1cccc(c1O)C(c1cc(cc(c1O)n1nc2c(n1)cccc2)C(c1ccccc1)(C)C)(C)C","C30H29N3O3",0,"479.220891818","480.22816827","502.210112898","497.254717376","478.213615366",538.234744734,9.552,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51421","51422","Benzenamine, 3,3'-[sulfonylbis(4,1-phenyleneoxy)]bis-","3,3'-[sulphonylbis(4,1-phenyleneoxy)]dianiline","30203-11-3",{"$error":"#N/A"},"NC1=CC(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(OC3=CC=CC(N)=C3)C=C2)=CC=C1;Nc1cccc(Oc2ccc(cc2)[S](=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)c1",false,"kemimarket;reach_annex_iii","WCXGOVYROJJXHA-UHFFFAOYSA-N","InChI=1S/C24H20N2O4S/c25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22/h1-16H,25-26H2","Nc1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N","WCXGOVYROJJXHA-UHFFFAOYSA-N","InChI=1S/C24H20N2O4S/c25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22/h1-16H,25-26H2","Nc1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N","C24H20N2O4S1",0,"432.11437787","433.121654322","455.10359895","450.148203428","431.107101418",491.128230786,4.324,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133463",{"$error":"#N/A"},"Pyrrobutamine","pyrrobutamine;1-(4-(4-chlorophenyl)-3-phenylbut-2-enyl)pyrrolidine","91-82-7",{"$error":"#N/A"},"ClC1=CC=C(CC(=CCN2CCCC2)C2=CC=CC=C2)C=C1",false,"stoffident","WDYYVNNRTDZKAZ-UHFFFAOYSA-N","InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2","Clc1ccc(cc1)CC(=CCN1CCCC1)c1ccccc1","WDYYVNNRTDZKAZ-UHFFFAOYSA-N","InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2","Clc1ccc(cc1)CC(=CCN1CCCC1)c1ccccc1","C20H22Cl1N1",0,"311.144077424","312.151353876","334.133298504","329.177902982","310.136800972",370.15793034,5.424,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["121425",{"$error":"#N/A"},"1,3-dimethyl-2-thioxo-5-[(1,5,5-trimethyl-2-pyrrolidinylidene)ethylidene]imidazolidin-4-one",{"$error":"#N/A"},"81484-99-3",{"$error":"#N/A"},"CN1C(=O)\\C(=C\\C=C2\\CCC(C)(C)N2C)N(C)C1=S",false,"reach_annex_iii","WEEOXMWVJALXHN-UHFFFAOYSA-N","InChI=1S/C14H21N3OS/c1-14(2)9-8-10(17(14)5)6-7-11-12(18)16(4)13(19)15(11)3/h6-7H,8-9H2,1-5H3","CN1C(=S)N(C(=CC=C2CCC(N2C)(C)C)C1=O)C","WEEOXMWVJALXHN-SQXCDDPUSA-N","InChI=1S/C14H21N3OS/c1-14(2)9-8-10(17(14)5)6-7-11-12(18)16(4)13(19)15(11)3/h6-7H,8-9H2,1-5H3/b10-6-,11-7-","CN1C(=S)N(/C(=C\\C=C/2\\CCC(N2C)(C)C)/C1=O)C","C14H21N3O1S1",0,"279.140533052","280.147809504","302.129754132","297.17435861","278.1332566",338.154385968,2.48,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["142096","142097","4,4'-Thiodibenzene-1,3-diol","4,4'-thiodiresorcinol","97-29-0",{"$error":"#N/A"},"OC1=CC(O)=C(SC2=C(O)C=C(O)C=C2)C=C1;Oc1ccc(Sc2ccc(O)cc2O)c(O)c1",false,"kemimarket;reach_annex_iii","WEMYXYMZQRSPIA-UHFFFAOYSA-N","InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H","Oc1ccc(c(c1)O)Sc1ccc(cc1O)O","WEMYXYMZQRSPIA-UHFFFAOYSA-N","InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H","Oc1ccc(c(c1)O)Sc1ccc(cc1O)O","C12H10O4S1",0,"250.02997953","251.037255982","273.01920061","268.063805088","249.022703078",309.043832446,2.593,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["129815","129816","6-Chloro-2-methylaniline","6-chloro-o-toluidine","87-63-8",{"$error":"#N/A"},"CC1=C(N)C(Cl)=CC=C1;Cc1cccc(Cl)c1N",false,"kemimarket;reach_annex_iii","WFNLHDJJZSJARK-UHFFFAOYSA-N","InChI=1S/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3","Nc1c(C)cccc1Cl","WFNLHDJJZSJARK-UHFFFAOYSA-N","InChI=1S/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3","Nc1c(C)cccc1Cl","C7H8Cl1N1",0,"141.034526976","142.041803428","164.023748056","159.068352534","140.027250524",200.048379892,2.053,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30185","30186;60410;114718","5-fluoro-1-(tetrahydro-2-furyl)uracil","Tegafur;1-UFT protocol","17902-23-7","37076-68-9;74578-38-4","FC1=CN(C2CCCO2)C(=O)NC1=O;Fc1cn(C2CCCO2)c(=O)[nH]c1=O;FC1=CN(C2CCCO2)C(=O)NC1=O.O=C3NC=CC(=O)N3",false,"reach_annex_iii;cp_cat;norman;stoffident;tox21sl;toxcast","WFWLQNSHRPWKFK-UHFFFAOYSA-N","InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)","O=c1[nH]c(=O)n(cc1F)C1CCCO1","WFWLQNSHRPWKFK-UHFFFAOYSA-N","InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)","O=c1[nH]c(=O)n(cc1F)C1CCCO1","C8H9F1N2O3",0,"200.059720368","201.06699682","223.048941448","218.093545926","199.052443916",259.073573284,0.614,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"chemical = 1; drug = 1; drug_ACToRUseDB = 1; industrial_manufacturing_ACToRUseDB = 1; manufacturing = 1","ACToR UseDB = 2; ACToR Assays and Lists = 1; SPIN NACE = 1"]
["101649",{"$error":"#N/A"},"1,3-Propanediamine, N,N'-diethyl-N-[3-(ethylamino)propyl]-","N,N'-diethyl-N-[3-(ethylamino)propyl]propane-1,3-diamine","67952-95-8",{"$error":"#N/A"},"CCNCCCN(CC)CCCNCC",false,"kemimarket;reach_annex_iii","WGMLAJNLNAEBAH-UHFFFAOYSA-N","InChI=1S/C12H29N3/c1-4-13-9-7-11-15(6-3)12-8-10-14-5-2/h13-14H,4-12H2,1-3H3","CCNCCCN(CCCNCC)CC","WGMLAJNLNAEBAH-UHFFFAOYSA-N","InChI=1S/C12H29N3/c1-4-13-9-7-11-15(6-3)12-8-10-14-5-2/h13-14H,4-12H2,1-3H3","CCNCCCN(CCCNCC)CC","C12H29N3",0,"215.236147958","216.24342441","238.225369038","233.269973516","214.228871506",274.250000874,1.276,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37693",{"$error":"#N/A"},"2-chloroethyl acrylate","2-Chloroethyl acrylate","2206-89-5",{"$error":"#N/A"},"ClCCOC(=O)C=C",false,"kemimarket;tox21sl;reach_annex_iii","WHBAYNMEIXUTJV-UHFFFAOYSA-N","InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2","ClCCOC(=O)C=C","WHBAYNMEIXUTJV-UHFFFAOYSA-N","InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2","ClCCOC(=O)C=C","C5H7Cl1O2",0,"134.013457174","135.020733626","157.002678254","152.047282732","133.006180722",193.02731009,1.298,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47705","47706;47707","[Name confidential or not available]","oryzemate;Probenazole","27605-76-1",{"$error":"#N/A"},"C=CCOC1=N[S](=O)(=O)c2ccccc12;C=CCOC1=NS(=O)(=O)C2=CC=CC=C12;C=CCOC1=NS(=O)(=O)c2ccccc12",false,"reach_annex_iii;cp_cat;kemimarket;stoffident;norman","WHHIPMZEDGBUCC-UHFFFAOYSA-N","InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2","C=CCOC1=NS(=O)(=O)c2c1cccc2","WHHIPMZEDGBUCC-UHFFFAOYSA-N","InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2","C=CCOC1=NS(=O)(=O)c2c1cccc2","C10H9N1O3S1",0,"223.030313888","224.03759034","246.019534968","241.064139446","222.023037436",282.044166804,1.972,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 3; food_residue = 1; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1"]
["135413","135414","Glimepiride","GLIMEPIRIDE","93479-97-1",{"$error":"#N/A"},"CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCC(C)CC3)C1=O;CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O",false,"cp_cat;norman","WIGIZIANZCJQQY-UHFFFAOYSA-N","InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)","CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCC(CC1)C","WIGIZIANZCJQQY-UHFFFAOYSA-N","InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)","CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCC(CC1)C","C24H34N4O5S1",0,"490.224990958","491.23226741","513.214212038","508.258816516","489.217714506",549.238843874,3.791,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61148",{"$error":"#N/A"},"2-Propenoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester","2,2,3,3,4,4,5,5-octafluoropentyl acrylate","376-84-1",{"$error":"#N/A"},"FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C",false,"kemimarket;sfishfluoro;reach_annex_iii","WISUNKZXQSKYMR-UHFFFAOYSA-N","InChI=1S/C8H6F8O2/c1-2-4(17)18-3-6(11,12)8(15,16)7(13,14)5(9)10/h2,5H,1,3H2","C=CC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F","WISUNKZXQSKYMR-UHFFFAOYSA-N","InChI=1S/C8H6F8O2/c1-2-4(17)18-3-6(11,12)8(15,16)7(13,14)5(9)10/h2,5H,1,3H2","C=CC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F","C8H6F8O2",0,"286.024005032","287.031281484","309.013226112","304.05783059","285.01672858",345.037857948,4.085,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133881",{"$error":"#N/A"},"levuglandin E2",{"$error":"#N/A"},"91712-41-3",{"$error":"#N/A"},"CCCCC[C@H](O)/C=C/[C@@H](C=O)[C@@H](C\\C=C/CCCC(O)=O)C(C)=O",false,"cp_cat","WJWAORNTZNRHBP-UHFFFAOYSA-N","InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)","CCCCCC(C=CC(C(C(=O)C)CC=CCCCC(=O)O)C=O)O","WJWAORNTZNRHBP-QNUMDXCLSA-N","InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1","CCCCC[C@@H](/C=C/[C@H]([C@H](C(=O)C)C/C=C\\CCCC(=O)O)C=O)O","C20H32O5",0,"352.224974124","353.232250576","375.214195204","370.258799682","351.217697672",411.23882704,3.548,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101687","101688;101689","1-Hexanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-(phosphonooxy)ethyl]- (TSCA, NDSL, AICS)","N-ethyltridecafluoro-N-[2-(phosphonooxy)ethyl]hexanesulphonamide;1-Hexanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-(phosphonooxy)ethyl]-","67969-65-7",{"$error":"#N/A"},"C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO[P](=O)(O)O)C;CCN(CCO[P](O)(O)=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F;CCN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"norman;reach_annex_iii;pfastrier;sfishfluoro","WKGHYGHEIVLMOZ-UHFFFAOYSA-N","InChI=1S/C10H11F13NO6PS/c1-2-24(3-4-30-31(25,26)27)32(28,29)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-4H2,1H3,(H2,25,26,27)","CCN(S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOP(=O)(O)O","WKGHYGHEIVLMOZ-UHFFFAOYSA-N","InChI=1S/C10H11F13NO6PS/c1-2-24(3-4-30-31(25,26)27)32(28,29)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-4H2,1H3,(H2,25,26,27)","CCN(S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOP(=O)(O)O","C10H11F13N1O6P1S1",0,"550.983710902","551.990987354","573.972931982","569.01753646","549.97643445",609.997563818,3.549,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115345",{"$error":"#N/A"},"1,2,3,6,8,9-Hexachlorodibenzofuran",{"$error":"#N/A"},"75198-38-8",{"$error":"#N/A"},"ClC1=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1",false,"t3db","WLGQZUOHEXTWFH-UHFFFAOYSA-N","InChI=1S/C12H2Cl6O/c13-3-1-5(15)12-8(9(3)16)7-6(19-12)2-4(14)10(17)11(7)18/h1-2H","Clc1cc2oc3c(c2c(c1Cl)Cl)c(Cl)c(cc3Cl)Cl","WLGQZUOHEXTWFH-UHFFFAOYSA-N","InChI=1S/C12H2Cl6O/c13-3-1-5(15)12-8(9(3)16)7-6(19-12)2-4(14)10(17)11(7)18/h1-2H","Clc1cc2oc3c(c2c(c1Cl)Cl)c(Cl)c(cc3Cl)Cl","C12H2Cl6O1",0,"371.823680944","372.830957396","394.812902024","389.857506502","370.816404492",430.83753386,7.153,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33386","55485","Sodium 3-bromo-4-hydroxy-5-iodophenylcyanide","3-bromo-4-hydroxy-5-iodobenzonitrile","19524-05-1","3336-26-3","[Na+].Oc1c(Br)cc(cc1I)C#N;Oc1c(Br)cc(cc1I)C#N",false,"reach_annex_iii","WLQYCVYQRFCPSX-UHFFFAOYSA-N","InChI=1S/C7H3BrINO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H","N#Cc1cc(Br)c(c(c1)I)O","WLQYCVYQRFCPSX-UHFFFAOYSA-N","InChI=1S/C7H3BrINO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H","N#Cc1cc(Br)c(c(c1)I)O","C7H3Br1I1N1O1",0,"322.844274626","323.851551078","345.833495706","340.878100184","321.836998174",381.858127542,3.205,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80325","80326","BUTYLIDENEPHTHALIDE","3-butylidenephthalide;3-Butylidenephthalide.;3-Butylidenephthalide;1(3H)-Isobenzofuranone, 3-butylidene-","551-08-6",{"$error":"#N/A"},"CCCC=C1C2=CC=CC=C2C(=O)O1;CCCC=C1OC(=O)C2=C1C=CC=C2",false,"efsa;eucosmetics;kemimarket","WMBOCUXXNSOQHM-UHFFFAOYSA-N","InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3","CCCC=C1OC(=O)c2c1cccc2","WMBOCUXXNSOQHM-UHFFFAOYSA-N","InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3","CCCC=C1OC(=O)c2c1cccc2","C12H12O2",0,"188.083729624","189.091006076","211.072950704","206.117555182","187.076453172",247.09758254,3.688,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 15","flavorant = 7; fragrance = 7; perfuming = 1","cigarettes = 4; food_additive = 4; consumer_use = 2; consumer_use_ACToRUseDB = 2; flavor = 2; food_additive_ACToRUseDB = 2; fragrance = 2","ACToR Assays and Lists = 10; ACToR UseDB = 4"]
["138596",{"$error":"#N/A"},"(E)-4-methyl-2-(pent-1-enyl)-1,3-dioxolane",{"$error":"#N/A"},"94089-21-1",{"$error":"#N/A"},"CCC/C=C/C1OCC(C)O1",false,"reach_annex_iii","WMWBRDXHCMVBJG-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3","CCCC=CC1OCC(O1)C","WMWBRDXHCMVBJG-AATRIKPKSA-N","InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+","CCC/C=C/C1OCC(O1)C","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,2.492,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95118",{"$error":"#N/A"},"Aliconazole","aliconazole","63824-12-4",{"$error":"#N/A"},"Clc1ccc(cc1)C(/Cn2ccnc2)=C/c3ccc(Cl)cc3Cl",false,"reach_annex_iii;cp_cat","WNGFKUOERJDDIY-UHFFFAOYSA-N","InChI=1S/C18H13Cl3N2/c19-16-4-1-13(2-5-16)15(11-23-8-7-22-12-23)9-14-3-6-17(20)10-18(14)21/h1-10,12H,11H2","Clc1ccc(cc1)C(=Cc1ccc(cc1Cl)Cl)Cn1cncc1","WNGFKUOERJDDIY-OQLLNIDSSA-N","InChI=1S/C18H13Cl3N2/c19-16-4-1-13(2-5-16)15(11-23-8-7-22-12-23)9-14-3-6-17(20)10-18(14)21/h1-10,12H,11H2/b15-9+","Clc1ccc(cc1)/C(=C/c1ccc(cc1Cl)Cl)/Cn1cncc1","C18H13Cl3N2",0,"362.014431566","363.021708018","385.003652646","380.048257124","361.007155114",421.028284482,6.009,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40800",{"$error":"#N/A"},"Benzo[b]thiophen-3(2H)-one, 5-chloro-2-(5-chloro-4,7-dimethyl-3-oxobenzo[b]thien-2(3H)-ylidene)-4,7-dimethyl-","5-chloro-2-(5-chloro-4,7-dimethyl-3-oxobenzo[b]thien-2(3H)-ylidene)-4,7-dimethylbenzo[b]thiophene-3(2H)-one","2379-75-1",{"$error":"#N/A"},"Cc1cc(Cl)c(C)c2C(=O)\\C(Sc12)=C/3Sc4c(C)cc(Cl)c(C)c4C3=O",false,"reach_annex_iii;cp_cat","WNQYKPVIXDBBAO-UHFFFAOYSA-N","InChI=1S/C20H14Cl2O2S2/c1-7-5-11(21)9(3)13-15(23)19(25-17(7)13)20-16(24)14-10(4)12(22)6-8(2)18(14)26-20/h5-6H,1-4H3","Cc1cc(Cl)c(c2c1SC(=C1Sc3c(C1=O)c(C)c(cc3C)Cl)C2=O)C","WNQYKPVIXDBBAO-VXPUYCOJSA-N","InChI=1S/C20H14Cl2O2S2/c1-7-5-11(21)9(3)13-15(23)19(25-17(7)13)20-16(24)14-10(4)12(22)6-8(2)18(14)26-20/h5-6H,1-4H3/b20-19-","Cc1cc(Cl)c(c2c1S/C(=C/1\\Sc3c(C1=O)c(C)c(cc3C)Cl)/C2=O)C","C20H14Cl2O2S2",0,"419.981226568","420.98850302","442.970447648","438.015052126","418.973950116",478.995079484,5.866,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139175","139176","5-chloro-3-methoxy-1H-pyridin-2-one","5-Chloro-3-methoxy-1H-pyridin-2-one","94135-59-8",{"$error":"#N/A"},"COC1=CC(=CNC1=O)Cl;COC1=CC(Cl)=CNC1=O",false,"reach_annex_iii;kemimarket","WOOMHDGQRLNEFN-UHFFFAOYSA-N","InChI=1S/C6H6ClNO2/c1-10-5-2-4(7)3-8-6(5)9/h2-4H,1H3","COC1=CC(Cl)C=NC1=O","WOOMHDGQRLNEFN-UHFFFAOYSA-N","InChI=1S/C6H6ClNO2/c1-10-5-2-4(7)3-8-6(5)9/h2-4H,1H3","COC1=CC(Cl)C=NC1=O","C6H6Cl1N1O2",0,"159.008706152","160.015982604","181.997927232","177.04253171","158.0014297",218.022559068,0.973,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["31168",{"$error":"#N/A"},"2,2,4-trimethyl-7-(1,1,3,3-tetramethylbutyl)chroman-6-ol",{"$error":"#N/A"},"18403-59-3",{"$error":"#N/A"},"CC1CC(C)(C)Oc2cc(c(O)cc12)C(C)(C)CC(C)(C)C",false,"reach_annex_iii","WPFCIJSORUPKTC-UHFFFAOYSA-N","InChI=1S/C20H32O2/c1-13-11-20(7,8)22-17-10-15(16(21)9-14(13)17)19(5,6)12-18(2,3)4/h9-10,13,21H,11-12H2,1-8H3","Oc1cc2C(C)CC(Oc2cc1C(CC(C)(C)C)(C)C)(C)C","WPFCIJSORUPKTC-UHFFFAOYSA-N","InChI=1S/C20H32O2/c1-13-11-20(7,8)22-17-10-15(16(21)9-14(13)17)19(5,6)12-18(2,3)4/h9-10,13,21H,11-12H2,1-8H3","Oc1cc2C(C)CC(Oc2cc1C(CC(C)(C)C)(C)C)(C)C","C20H32O2",0,"304.240230264","305.247506716","327.229451344","322.274055822","303.232953812",363.25408318,6.974,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29474","29475;29476;29477;29478","Valganciclovir HCl","Valganciclovir hydrochloride;Valganciclovir","175865-59-5","175865-60-8","[Cl-].CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2C(=O)N=C(N)Nc12.[H+];Cl.CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O;CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O;CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2C(=O)N=C(N)Nc12;O=C(OCC(OCn1c2N\\C(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C",false,"cp_cat;stoffident;massbankref;mzclouddb;swisspharma;norman","WPVFJKSGQUFQAP-UHFFFAOYSA-N","InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)","OCC(OCn1cnc2c1[nH]c(N)nc2=O)COC(=O)C(C(C)C)N","WPVFJKSGQUFQAP-GKAPJAKFSA-N","InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1","OCC(OCn1cnc2c1[nH]c(N)nc2=O)COC(=O)[C@H](C(C)C)N","C14H22N6O5",0,"354.165167864","355.172444316","377.154388944","372.198993422","353.157891412",413.17902078,0.608,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 5; antihiv = 1; antiviral = 1; drug_ACToRUseDB = 1; pediatric = 1","ACToR Assays and Lists = 4; ACToR UseDB = 1; Drugbank = 1"]
["69592","69593","N-Phthalylglycine","Phthalimidoacetic acid","4702-13-0",{"$error":"#N/A"},"OC(=O)CN1C(=O)C2=CC=CC=C2C1=O;OC(=O)CN1C(=O)c2ccccc2C1=O",false,"kemimarket;reach_annex_iii","WQINSVOOIJDOLJ-UHFFFAOYSA-N","InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)","OC(=O)CN1C(=O)c2c(C1=O)cccc2","WQINSVOOIJDOLJ-UHFFFAOYSA-N","InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)","OC(=O)CN1C(=O)c2c(C1=O)cccc2","C10H7N1O4",0,"205.037507714","206.044784166","228.026728794","223.071333272","204.030231262",264.05136063,0.516,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36452","36453","5-Nitrotoluene-2-sulphonyl chloride","5-nitrotoluene-2-sulphonyl chloride","21320-90-1",{"$error":"#N/A"},"CC1=C(C=CC(=C1)[N+]([O-])=O)S(Cl)(=O)=O;Cc1cc(ccc1[S](Cl)(=O)=O)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","WREICNIHNBOUJV-UHFFFAOYSA-N","InChI=1S/C7H6ClNO4S/c1-5-4-6(9(10)11)2-3-7(5)14(8,12)13/h2-4H,1H3","Cc1cc(ccc1S(=O)(=O)Cl)[N+](=O)[O-]","WREICNIHNBOUJV-UHFFFAOYSA-N","InChI=1S/C7H6ClNO4S/c1-5-4-6(9(10)11)2-3-7(5)14(8,12)13/h2-4H,1H3","Cc1cc(ccc1S(=O)(=O)Cl)[N+](=O)[O-]","C7H6Cl1N1O4S1",0,"234.970606122","235.977882574","257.959827202","253.00443168","233.96332967",293.984459038,1.645,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87724","87725;87726","2-Phenylethan-1-ol","2-Phenylethanol;2-phenylethanol;2-Phenyl-Ethanol;Phenethyl alcohol;PHENETHYL ALCOHOL","60-12-8",{"$error":"#N/A"},"C1=CC=C(C=C1)CCO;OCCC1=CC=CC=C1;OCCc1ccccc1",false,"efsa;eucosmetics;kemimarket;nioshicsc;stoffident;tox21sl;toxcast;norman;cosing;cp_cat;oecd_hpv","WRMNZCZEMHIOCP-UHFFFAOYSA-N","InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2","OCCc1ccccc1","WRMNZCZEMHIOCP-UHFFFAOYSA-N","InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2","OCCc1ccccc1","C8H10O1",0,"122.07316494","123.080441392","145.06238602","140.106990498","121.065888488",181.087017856,1.369,"FALSE","st ives scrub invigorating = 1; st ives scrub renew and firm = 1","ingredient list = 2","personal care: face scrub; NOC = 2","facial cleansing products containing exfoliating particles (excluding products for acne) = 2","colorant = 199","colorant = 196; preservative = 2; flavorant = 1; fragrance = 1; masking = 1","cleaning_washing = 37; manufacturing = 31; fragrance = 25; personal_care = 24; cosmetics = 14; industrial = 13; detergent = 11; facility = 11; soap = 11; polish = 9; automotive_care = 8; pesticide = 8; detected = 7; drug = 7; laundry = 7; consumer_use = 6; machines = 6; disinfectant = 5; food_service = 5; paint = 5; automotive = 4; flavor = 4; food_additive = 4; inert_ingredient = 4; metals = 4; perfume = 4; absorbent = 3; adsorbent = 3; air_treatment = 3; flooring = 3; food = 3; food_production = 3; fuel = 3; surface_treatment = 3; agricultural = 2; biocide = 2; candle = 2; chemical = 2; child_use = 2; cigarettes = 2; decor = 2; dishwashing = 2; drycleaning = 2; food_contact = 2; gel = 2; hair = 2; preservatives = 2; raw_material = 2; sexual_wellness = 2; shampoo = 2; stain_remover = 2; textile = 2; toys = 2; water_treatment = 2; active_ingredient = 1; air_fresheners = 1; animal = 1; antibiotic = 1; beverage = 1; colorant_ACToRUseDB = 1; construction = 1; consumer_use_ACToRUseDB = 1; crop = 1; deodorant = 1; drug_ACToRUseDB = 1; export = 1; fluid_property_modulator = 1; food_additive_ACToRUseDB = 1; fragrance_ACToRUseDB = 1; furniture = 1; hand = 1; hunting = 1; inactive_ingredient = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; nails = 1; non_agricultural = 1; paper = 1; personal_care_ACToRUseDB = 1; plastics = 1; repellent = 1; shower = 1; softener = 1; toothpaste = 1; wash = 1","SPIN detpcat = 52; SPIN Industrial sector = 52; ACToR Assays and Lists = 37; SPIN NACE = 16; SPIN UC62 = 11; ACToR UseDB = 8; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 8; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 4; Drugbank = 3; Retail Product Categories/Walmart = 3; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["44493",{"$error":"#N/A"},"Dibromo-16,17-dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione",{"$error":"#N/A"},"25704-81-8",{"$error":"#N/A"},"COc1cc2c3ccccc3C(=O)c4cc(Br)c5c6ccc7C(=O)c8ccccc8c9c(Br)c(OC)c(c1c5c24)c6c79",false,"reach_annex_iii","WRXJEOCPOOEWII-UHFFFAOYSA-N","InChI=1S/C36H18Br2O4/c1-41-24-14-21-15-7-3-5-9-17(15)35(40)22-13-23(37)26-19-11-12-20-28-27(19)32(30(24)31(26)25(21)22)36(42-2)33(38)29(28)16-8-4-6-10-18(16)34(20)39/h3-14H,1-2H3","COc1c(Br)c2c3ccccc3C(=O)c3c2c2c1c1c(OC)cc4c5c1c(c2cc3)c(Br)cc5C(=O)c1c4cccc1","WRXJEOCPOOEWII-UHFFFAOYSA-N","InChI=1S/C36H18Br2O4/c1-41-24-14-21-15-7-3-5-9-17(15)35(40)22-13-23(37)26-19-11-12-20-28-27(19)32(30(24)31(26)25(21)22)36(42-2)33(38)29(28)16-8-4-6-10-18(16)34(20)39/h3-14H,1-2H3","COc1c(Br)c2c3ccccc3C(=O)c3c2c2c1c1c(OC)cc4c5c1c(c2cc3)c(Br)cc5C(=O)c1c4cccc1","C36H18Br2O4",0,"671.957184856","672.964461308","694.946405936","689.991010414","670.949908404",730.971037772,10.782,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61388",{"$error":"#N/A"},"Dehydroabietol","(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol;[1R-(1a,4aß,10aa)]-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol","3772-55-2",{"$error":"#N/A"},"CC(C)C1=CC=C2C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)=C1",false,"stoffident","WSKGRAGZAQRSED-UHFFFAOYSA-N","InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3","OCC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C","WSKGRAGZAQRSED-SLFFLAALSA-N","InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1","OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C","C20H30O1",0,"286.22966558","287.236942032","309.21888666","304.263491138","285.222389128",345.243518496,6.038,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83639","83640","2-Bromo-3-nitrobenzoic acid","2-bromo-3-nitrobenzoic acid","573-54-6",{"$error":"#N/A"},"OC(=O)C1=C(Br)C(=CC=C1)[N+]([O-])=O;OC(=O)c1cccc(c1Br)[N+]([O-])=O",false,"kemimarket;reach_annex_iii","WTDJEGSXLFHZPY-UHFFFAOYSA-N","InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)","OC(=O)c1cccc(c1Br)[N+](=O)[O-]","WTDJEGSXLFHZPY-UHFFFAOYSA-N","InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)","OC(=O)c1cccc(c1Br)[N+](=O)[O-]","C7H4Br1N1O4",0,"244.932370518","245.93964697","267.921591598","262.966196076","243.925094066",303.946223434,2.327,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65874","65875","Benzenesulfonamide, 4-amino-2-chloro-5-hydroxy-","4-amino-2-chloro-5-hydroxybenzenesulphonamide","41606-65-9",{"$error":"#N/A"},"NC1=CC(Cl)=C(C=C1O)S(N)(=O)=O;Nc1cc(Cl)c(cc1O)[S](N)(=O)=O",false,"kemimarket;reach_annex_iii","WUDOEWHXJCBYJH-UHFFFAOYSA-N","InChI=1S/C6H7ClN2O3S/c7-3-1-4(8)5(10)2-6(3)13(9,11)12/h1-2,10H,8H2,(H2,9,11,12)","Nc1cc(Cl)c(cc1O)S(=O)(=O)N","WUDOEWHXJCBYJH-UHFFFAOYSA-N","InChI=1S/C6H7ClN2O3S/c7-3-1-4(8)5(10)2-6(3)13(9,11)12/h1-2,10H,8H2,(H2,9,11,12)","Nc1cc(Cl)c(cc1O)S(=O)(=O)N","C6H7Cl1N2O3S1",0,"221.986590544","222.993866996","244.975811624","240.020416102","220.979314092",281.00044346,0.309,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11734",{"$error":"#N/A"},"AZASETRON",{"$error":"#N/A"},"123040-69-7",{"$error":"#N/A"},"CN1C(=O)COc2c1cc(Cl)cc2C(=O)NC3CN4CCC3CC4",false,"cp_cat","WUKZPHOXUVCQOR-UHFFFAOYSA-N","InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)","Clc1cc2N(C)C(=O)COc2c(c1)C(=O)NC1CN2CCC1CC2","WUKZPHOXUVCQOR-UHFFFAOYSA-N","InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)","Clc1cc2N(C)C(=O)COc2c(c1)C(=O)NC1CN2CCC1CC2","C17H20Cl1N3O3",0,"349.11931924","350.126595692","372.10854032","367.153144798","348.112042788",408.133172156,1.24,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["106120",{"$error":"#N/A"},"3-(isononyloxy)propiononitrile","Propanenitrile, 3-(isononyloxy)-","68845-31-8",{"$error":"#N/A"},"CC(C)CCCCCCOCCC#N",false,"kemimarket;reach_annex_iii","WUYWEOKULPEHSU-UHFFFAOYSA-N","InChI=1S/C12H23NO/c1-12(2)8-5-3-4-6-10-14-11-7-9-13/h12H,3-8,10-11H2,1-2H3","N#CCCOCCCCCCC(C)C","WUYWEOKULPEHSU-UHFFFAOYSA-N","InChI=1S/C12H23NO/c1-12(2)8-5-3-4-6-10-14-11-7-9-13/h12H,3-8,10-11H2,1-2H3","N#CCCOCCCCCCC(C)C","C12H23N1O1",0,"197.177964366","198.185240818","220.167185446","215.211789924","196.170687914",256.191817282,3.805,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65552",{"$error":"#N/A"},"6,7-Dihydro-5,7-dimethyl-5H-cyclopentapyrazine",{"$error":"#N/A"},"41330-21-6",{"$error":"#N/A"},"CC1CC(C)c2nccnc12",false,"efsa","WVYDNDBDLYZJKJ-UHFFFAOYSA-N","InChI=1S/C9H12N2/c1-6-5-7(2)9-8(6)10-3-4-11-9/h3-4,6-7H,5H2,1-2H3","CC1CC(c2c1nccn2)C","WVYDNDBDLYZJKJ-UHFFFAOYSA-N","InChI=1S/C9H12N2/c1-6-5-7(2)9-8(6)10-3-4-11-9/h3-4,6-7H,5H2,1-2H3","CC1CC(c2c1nccn2)C","C9H12N2",0,"148.100048404","149.107324856","171.089269484","166.133873962","147.092771952",207.11390132,0.542,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15056","15057","Benzenesulfonamide, 5-amino-N-(2-hydroxyethyl)-2-methyl-","5-amino-N-(2-hydroxyethyl)-2-methylbenzenesulphonamide","13248-55-0",{"$error":"#N/A"},"CC1=C(C=C(N)C=C1)S(=O)(=O)NCCO;Cc1ccc(N)cc1[S](=O)(=O)NCCO",false,"kemimarket;reach_annex_iii","WWHPEPVZSCLPRC-UHFFFAOYSA-N","InChI=1S/C9H14N2O3S/c1-7-2-3-8(10)6-9(7)15(13,14)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3","OCCNS(=O)(=O)c1cc(N)ccc1C","WWHPEPVZSCLPRC-UHFFFAOYSA-N","InChI=1S/C9H14N2O3S/c1-7-2-3-8(10)6-9(7)15(13,14)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3","OCCNS(=O)(=O)c1cc(N)ccc1C","C9H14N2O3S1",0,"230.072513058","231.07978951","253.061734138","248.106338616","229.065236606",289.086365974,-0.429,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53188","53189","Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1-dimethylethyl)-","2-(2H-benzotriazol-2-yl)-4-tert-butylphenol","3147-76-0",{"$error":"#N/A"},"CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1;CC(C)(C)c1ccc(O)c(c1)n2nc3ccccc3n2",false,"kemimarket;mzclouddb;reach_annex_iii","WXHVQMGINBSVAY-UHFFFAOYSA-N","InChI=1S/C16H17N3O/c1-16(2,3)11-8-9-15(20)14(10-11)19-17-12-6-4-5-7-13(12)18-19/h4-10,20H,1-3H3","Oc1ccc(cc1n1nc2c(n1)cccc2)C(C)(C)C","WXHVQMGINBSVAY-UHFFFAOYSA-N","InChI=1S/C16H17N3O/c1-16(2,3)11-8-9-15(20)14(10-11)19-17-12-6-4-5-7-13(12)18-19/h4-10,20H,1-3H3","Oc1ccc(cc1n1nc2c(n1)cccc2)C(C)(C)C","C16H17N3O1",0,"267.137162194","268.144438646","290.126383274","285.170987752","266.129885742",326.15101511,5.607,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144562",{"$error":"#N/A"},"Degradation-Product",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"Cc1ccc2c(c1)C(C)(C)C(=O)C2(C)C",false,"norman","WXPVEXUHCAYLMT-UHFFFAOYSA-N","InChI=1S/C14H18O/c1-9-6-7-10-11(8-9)14(4,5)12(15)13(10,2)3/h6-8H,1-5H3","Cc1ccc2c(c1)C(C)(C)C(=O)C2(C)C","WXPVEXUHCAYLMT-UHFFFAOYSA-N","InChI=1S/C14H18O/c1-9-6-7-10-11(8-9)14(4,5)12(15)13(10,2)3/h6-8H,1-5H3","Cc1ccc2c(c1)C(C)(C)C(=O)C2(C)C","C14H18O1",0,"202.135765196","203.143041648","225.124986276","220.169590754","201.128488744",261.149618112,3.506,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6308",{"$error":"#N/A"},"Phenol, 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis-","4 , 4'-[1-[4-[1- ( 4-hydroxyphenyl ) -1-methylethyl]phenyl]ethylidene]bisphenol;4,4'-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bisphenol","110726-28-8",{"$error":"#N/A"},"CC(C)(C1=CC=C(O)C=C1)C1=CC=C(C=C1)C(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1",false,"kemimarket","WXYSZTISEJBRHW-UHFFFAOYSA-N","InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3","Oc1ccc(cc1)C(c1ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)O)C)(C)C","WXYSZTISEJBRHW-UHFFFAOYSA-N","InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3","Oc1ccc(cc1)C(c1ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)O)C)(C)C","C29H28O3",0,"424.203844756","425.211121208","447.193065836","442.237670314","423.196568304",483.217697672,8.67,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106607",{"$error":"#N/A"},"5-decyltetrahydro-2H-pyran-2-one",{"$error":"#N/A"},"68922-03-2",{"$error":"#N/A"},"CCCCCCCCCCC1CCC(=O)OC1",false,"reach_annex_iii","WYUWHCDYSJXTHL-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(16)17-13-14/h14H,2-13H2,1H3","CCCCCCCCCCC1CCC(=O)OC1","WYUWHCDYSJXTHL-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(16)17-13-14/h14H,2-13H2,1H3","CCCCCCCCCCC1CCC(=O)OC1","C15H28O2",0,"240.208930136","241.216206588","263.198151216","258.242755694","239.201653684",299.222783052,5.995,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5391","5392;17247;43566;78709;78710;78711;78712;89587","1,3-Benzenediamine","1,3-Phenylenediamine;1,3-BENZENEDIAMINE;m-phenylenediamine;m-phenylenediamine hydrochloride;Benzenediamine;[Name confidential or not available];1,3-Benzenediamine dihydrochloride;Benzene-1,3-diammonium sulphate;1,3-Benzenediamine, sulfate (1:1);1,3-Isobenzofurandione, 5,5-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-, polymer with 1,3-benzenediamine","108-45-2","13652-74-9;25265-76-3;541-69-5;541-70-8;61128-46-9","NC1=CC(N)=CC=C1;Nc1cccc(N)c1;[H+].[Cl-].Nc1cccc(N)c1;Nc1ccc(N)cc1.Nc2cccc(N)c2.Nc3ccccc3N;[H+].[H+].[Cl-].[Cl-].Nc1cccc(N)c1;Cl.Cl.NC1=CC(N)=CC=C1;Nc1cccc(N)c1.O[S](O)(=O)=O;OS(O)(=O)=O.NC1=CC(N)=CC=C1;CC(C)(c1ccc(Oc2ccc3C(=O)OC(=O)c3c2)cc1)c4ccc(Oc5ccc6C(=O)OC(=O)c6c5)cc4.Nc7cccc(N)c7",false,"dntscreen;iris;kemimarket;nioshicsc;stoffident;tox21sl;toxcast;trirelease;norman;cp_cat;oecd_hpv;reach_annex_iii","WZCQRUWWHSTZEM-UHFFFAOYSA-N","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","Nc1cccc(c1)N","WZCQRUWWHSTZEM-UHFFFAOYSA-N","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","Nc1cccc(c1)N","C6H8N2",0,"108.068748276","109.076024728","131.057969356","126.102573834","107.061471824",167.082601192,0.388,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 20; plastics = 8; food_contact = 5; automotive = 4; cosmetics = 4; machines = 4; personal_care = 4; rubber = 4; paint = 3; adhesive = 2; building_material = 2; chemical = 2; colorant = 2; drinking_water = 2; filler = 2; hair_dye = 2; metals = 2; process_regulator = 2; prohibited_ASEAN = 2; rubber_processing = 2; automotive_care = 1; construction = 1; consumer_use = 1; electrical = 1; fluid_property_modulator = 1; hardener = 1; industrial = 1; industrial_manufacturing_ACToRUseDB = 1; raw_material = 1","ACToR Assays and Lists = 13; SPIN NACE = 13; SPIN detpcat = 6; SPIN UC62 = 6; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 4; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 4; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 3; SPIN Industrial sector = 3; ACToR UseDB = 1; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1"]
["27942",{"$error":"#N/A"},"Z-8-Tetradecenal",{"$error":"#N/A"},"169054-69-7",{"$error":"#N/A"},"CCCCC/C=C\\CCCCCCC=O",false,"efsa","XAFLGQFKKHZYMU-UHFFFAOYSA-N","InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,14H,2-5,8-13H2,1H3","CCCCCC=CCCCCCCC=O","XAFLGQFKKHZYMU-SREVYHEPSA-N","InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,14H,2-5,8-13H2,1H3/b7-6-","CCCCC/C=C\\CCCCCCC=O","C14H26O1",0,"210.198365452","211.205641904","233.187586532","228.23219101","209.191089",269.212218368,6.33,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118941",{"$error":"#N/A"},"2-[[3,3'-dichloro-4'-[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1'-biphenyl]-4-yl]azo]-3-oxo-N-(o-tolyl)butyramide","2-[[3,3-dichloro-4-[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1-biphenyl]-4-yl]azo]-3-oxo-N-(o-tolyl)butyramide","78952-72-4",{"$error":"#N/A"},"CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)C(=O)Nc4ccccc4C",false,"reach_annex_iii;cp_cat","XAQOUXKUARYQQO-UHFFFAOYSA-N","InChI=1S/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)","Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1C)C(=O)C","XAQOUXKUARYQQO-UHFFFAOYSA-N","InChI=1S/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)","Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1C)C(=O)C","C35H32Cl2N6O4",0,"670.186208984","671.193485436","693.175430064","688.220034542","669.178932532",729.2000619,9.717,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"organic pigment = 1","organic pigment = 1","colorant = 3; ink = 3; printing = 3; consumer_use = 2; manufacturing = 2; arts_crafts = 1; chemical = 1; child_use = 1; food_contact = 1; industrial = 1; industrial_manufacturing_ACToRUseDB = 1; paper = 1; photographic = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 7; SPIN NACE = 2; SPIN UC62 = 2; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1; SPIN detpcat = 1; SPIN Industrial sector = 1"]
["13497","100049;100050;100667","Benzene, mono-C10-13-alkyl derivs.","Benzene, mono C10-13 alkyl derivs.;1-Phenylundecane;Undecylbenzene;Benzene, C10-13-alkyl-deriv.;Benzene, C10-13-alkyl derivs.","129813-58-7","6742-54-7;67774-74-7","CCCCCCCCCCCc1ccccc1;CCCCCCCCCCCC1=CC=CC=C1",false,"cp_cat;oecd_hpv;kemimarket;tox21sl;reach_annex_iii","XBEADGFTLHRJRB-UHFFFAOYSA-N","InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3","CCCCCCCCCCCc1ccccc1","XBEADGFTLHRJRB-UHFFFAOYSA-N","InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3","CCCCCCCCCCCc1ccccc1","C17H28",0,"232.219100896","233.226377348","255.208321976","250.252926454","231.211824444",291.232953812,8.044,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104351",{"$error":"#N/A"},"Isohexacosanol","UNDECYLPENTADECANOL;UNDECYLPENTADECA- NOL;Isohexacosyl alcohol","68444-33-7",{"$error":"#N/A"},"CC(C)CCCCCCCCCCCCCCCCCCCCCCCO",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii","XCAKLCDEUPZJOI-UHFFFAOYSA-N","InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3","OCCCCCCCCCCCCCCCCCCCCCCCC(C)C","XCAKLCDEUPZJOI-UHFFFAOYSA-N","InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3","OCCCCCCCCCCCCCCCCCCCCCCCC(C)C","C26H54O1",0,"382.417466348","383.4247428","405.406687428","400.451291906","381.410189896",441.431319264,13.308,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"emollient = 2","emollient = 1; skinconditioning = 1",{"$error":"#N/A"},{"$error":"#N/A"}]
["95227",{"$error":"#N/A"},"Ergotaminine",{"$error":"#N/A"},"639-81-6",{"$error":"#N/A"},"C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C",false,"efsa","XCGSFFUVFURLIX-UHFFFAOYSA-N","InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)","O=C(C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)NC1(C)OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O","XCGSFFUVFURLIX-BRMNWJGKSA-N","InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1","O=C([C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O","C33H35N5O5",0,"581.26381927","582.271095722","604.25304035","599.297644828","580.256542818",640.277672186,2.338,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68738",{"$error":"#N/A"},"valinamide","Valinamide","4540-60-7",{"$error":"#N/A"},"CC(C)[C@H](N)C(N)=O",false,"stoffident;norman","XDEHMKQLKPZERH-UHFFFAOYSA-N","InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)","NC(C(=O)N)C(C)C","XDEHMKQLKPZERH-BYPYZUCNSA-N","InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1","N[C@H](C(=O)N)C(C)C","C5H12N2O1",0,"116.094963024","117.102239476","139.084184104","134.128788582","115.087686572",175.10881594,-0.731,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"cosmetics = 2; personal_care = 2; prohibited_ASEAN = 2","ACToR Assays and Lists = 2"]
["88799",{"$error":"#N/A"},"5-methyl-4-(4-nitrophenylazo)resorcinol","1,3-Benzenediol, 5-methyl-4-[(4-nitrophenyl)azo]-","607-96-5",{"$error":"#N/A"},"CC1=C(N=NC2=CC=C(C=C2)[N+]([O-])=O)C(O)=CC(O)=C1",false,"kemimarket","XDOOUKIUNUWEFT-UHFFFAOYSA-N","InChI=1S/C13H11N3O4/c1-8-6-11(17)7-12(18)13(8)15-14-9-2-4-10(5-3-9)16(19)20/h2-7,17-18H,1H3","Oc1cc(C)c(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-]","XDOOUKIUNUWEFT-UHFFFAOYSA-N","InChI=1S/C13H11N3O4/c1-8-6-11(17)7-12(18)13(8)15-14-9-2-4-10(5-3-9)16(19)20/h2-7,17-18H,1H3","Oc1cc(C)c(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-]","C13H11N3O4",0,"273.074955862","274.082232314","296.064176942","291.10878142","272.06767941",332.088808778,3.446,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56818","56819","Bromopentafluorobenzene","bromopentafluorobenzene","344-04-7",{"$error":"#N/A"},"FC1=C(F)C(F)=C(Br)C(F)=C1F;Fc1c(F)c(F)c(Br)c(F)c1F",false,"stoffident;norman;reach_annex_iii","XEKTVXADUPBFOA-UHFFFAOYSA-N","InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9","Fc1c(F)c(F)c(c(c1F)Br)F","XEKTVXADUPBFOA-UHFFFAOYSA-N","InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9","Fc1c(F)c(F)c(c(c1F)Br)F","C6Br1F5",0,"245.9103539","246.917630352","268.89957498","263.944179458",{"$error":"#N/A"},304.924206816,3.625,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["140294",{"$error":"#N/A"},"N,N-bis[[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]methyl]stearamide",{"$error":"#N/A"},"94248-87-0",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCC(=O)N(COCC(O)COCC(O)CO)COCC(O)COCC(O)CO",false,"reach_annex_iii","XEXUZDAOYNFNDV-UHFFFAOYSA-N","InChI=1S/C32H65NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(40)33(26-43-24-30(38)22-41-20-28(36)18-34)27-44-25-31(39)23-42-21-29(37)19-35/h28-31,34-39H,2-27H2,1H3","CCCCCCCCCCCCCCCCCC(=O)N(COCC(COCC(CO)O)O)COCC(COCC(CO)O)O","XEXUZDAOYNFNDV-UHFFFAOYSA-N","InChI=1S/C32H65NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(40)33(26-43-24-30(38)22-41-20-28(36)18-34)27-44-25-31(39)23-42-21-29(37)19-35/h28-31,34-39H,2-27H2,1H3","CCCCCCCCCCCCCCCCCC(=O)N(COCC(COCC(CO)O)O)COCC(COCC(CO)O)O","C32H65N1O11",0,"639.45576191","640.463038362","662.44498299","657.489587468","638.448485458",698.469614826,4.048,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81333",{"$error":"#N/A"},"1,4-dioxacyclotetradecane-5,14-dione","1,4-Dioxatetradecane-5,14-dione","5578-82-5",{"$error":"#N/A"},"O=C1CCCCCCCCC(=O)OCCO1",false,"kemimarket;reach_annex_iii","XFQHIELVPOKJIM-UHFFFAOYSA-N","InChI=1S/C12H20O4/c13-11-7-5-3-1-2-4-6-8-12(14)16-10-9-15-11/h1-10H2","O=C1CCCCCCCCC(=O)OCCO1","XFQHIELVPOKJIM-UHFFFAOYSA-N","InChI=1S/C12H20O4/c13-11-7-5-3-1-2-4-6-8-12(14)16-10-9-15-11/h1-10H2","O=C1CCCCCCCCC(=O)OCCO1","C12H20O4",0,"228.13615912","229.143435572","251.1253802","246.169984678","227.128882668",287.150012036,2.714,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77484",{"$error":"#N/A"},"(E)-3-(3,4-dihydroxyphenyl)-1-[4-(ß-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-2-propen-1-one",{"$error":"#N/A"},"535-96-6",{"$error":"#N/A"},"OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O",false,"reach_annex_iii","XGEYXJDOVMEJNG-UHFFFAOYSA-N","InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2","OCC1OC(Oc2ccc(c(c2O)O)C(=O)C=Cc2ccc(c(c2)O)O)C(C(C1O)O)O","XGEYXJDOVMEJNG-HTFDPZBKSA-N","InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1","OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O","C21H22O11",0,"450.116211524","451.123487976","473.105432604","468.150037082","449.108935072",509.13006444,1.531,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98126","98127","1H-Imidazole-1-propanenitrile, 4,5-bis[(2-cyanoethoxy)methyl]-2-phenyl-","4,5-bis[(2-cyanoethoxy)methyl]-2-phenyl-1H-imidazole-1-propiononitrile","65652-67-7",{"$error":"#N/A"},"N#CCCOCC1=C(COCCC#N)N(CCC#N)C(=N1)C1=CC=CC=C1;N#CCCOCc1nc(n(CCC#N)c1COCCC#N)c2ccccc2",false,"kemimarket;reach_annex_iii;cp_cat","XGQUSGCBVBFRGX-UHFFFAOYSA-N","InChI=1S/C20H21N5O2/c21-9-4-12-25-19(16-27-14-6-11-23)18(15-26-13-5-10-22)24-20(25)17-7-2-1-3-8-17/h1-3,7-8H,4-6,12-16H2","N#CCCOCc1c(COCCC#N)nc(n1CCC#N)c1ccccc1","XGQUSGCBVBFRGX-UHFFFAOYSA-N","InChI=1S/C20H21N5O2/c21-9-4-12-25-19(16-27-14-6-11-23)18(15-26-13-5-10-22)24-20(25)17-7-2-1-3-8-17/h1-3,7-8H,4-6,12-16H2","N#CCCOCc1c(COCCC#N)nc(n1CCC#N)c1ccccc1","C20H21N5O2",0,"363.169524962","364.176801414","386.158746042","381.20335052","362.16224851",422.183377878,0.922,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"adhesive = 1; industrial_manufacturing_ACToRUseDB = 1; machines = 1; manufacturing = 1","ACToR UseDB = 1; SPIN NACE = 1; SPIN UC62 = 1"]
["95039",{"$error":"#N/A"},"Carbonochloridic acid, pentyl ester","pentyl chloroformate;Pentyl chloroformate","638-41-5",{"$error":"#N/A"},"CCCCCOC(Cl)=O",false,"kemimarket;reach_annex_iii;cp_cat","XHRRYUDVWPPWIP-UHFFFAOYSA-N","InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3","CCCCCOC(=O)Cl","XHRRYUDVWPPWIP-UHFFFAOYSA-N","InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3","CCCCCOC(=O)Cl","C6H11Cl1O2",0,"150.044757302","151.052033754","173.033978382","168.07858286","149.03748085",209.058610218,2.556,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; chemical = 1; consumer_use = 1; drug = 1; drug_ACToRUseDB = 1; personal_care = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - General use = 2; ACToR Assays and Lists = 1; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["97846",{"$error":"#N/A"},"2,5-dioxooxazolidine-4-acetic acid",{"$error":"#N/A"},"6542-24-1",{"$error":"#N/A"},"OC(=O)CC1NC(=O)OC1=O",false,"reach_annex_iii","XIEMOTJBRREIBH-UHFFFAOYSA-N","InChI=1S/C5H5NO5/c7-3(8)1-2-4(9)11-5(10)6-2/h2H,1H2,(H,6,10)(H,7,8)","OC(=O)CC1NC(=O)OC1=O","XIEMOTJBRREIBH-UHFFFAOYSA-N","InChI=1S/C5H5NO5/c7-3(8)1-2-4(9)11-5(10)6-2/h2H,1H2,(H,6,10)(H,7,8)","OC(=O)CC1NC(=O)OC1=O","C5H5N1O5",0,"159.01677227","160.024048722","182.00599335","177.050597828","158.009495818",218.030625186,-0.286,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["87947","87948","3,4-Dibromobiphenyl","1,1-Biphenyl, 3,4-dibromo-","60108-72-7",{"$error":"#N/A"},"BrC1=CC=C(C=C1Br)C1=CC=CC=C1;Brc1ccc(cc1Br)c2ccccc2",false,"t3db;cp_cat","XIQSOBZINJQGKX-UHFFFAOYSA-N","InChI=1S/C12H8Br2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8H","Brc1ccc(cc1Br)c1ccccc1","XIQSOBZINJQGKX-UHFFFAOYSA-N","InChI=1S/C12H8Br2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8H","Brc1ccc(cc1Br)c1ccccc1","C12H8Br2",0,"309.899276056","310.906552508","332.888497136","327.933101614","308.891999604",368.913128972,5.558,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53250",{"$error":"#N/A"},"(E)-non-6-en-1-ol",{"$error":"#N/A"},"31502-19-9",{"$error":"#N/A"},"CC/C=C/CCCCCO",false,"reach_annex_iii;cp_cat","XJHRZBIBSSVCEL-UHFFFAOYSA-N","InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3","OCCCCCC=CCC","XJHRZBIBSSVCEL-ONEGZZNKSA-N","InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3+","OCCCCC/C=C/CC","C9H18O1",0,"142.135765196","143.143041648","165.124986276","160.169590754","141.128488744",201.149618112,3.18,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 1","ACToR Assays and Lists = 1"]
["58286",{"$error":"#N/A"},"Trideca-1,1,1,2,2,3,3,4,4,5,5,6,6-fluorohexane","trideca-1,1,1,2,2,3,3,4,4,5,5,6,6-fluorohexane;1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexane","355-37-3",{"$error":"#N/A"},"FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"kemimarket;sfishfluoro;stoffident;norman;reach_annex_iii;cp_cat","XJSRKJAHJGCPGC-UHFFFAOYSA-N","InChI=1S/C6HF13/c7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)19/h1H","FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F","XJSRKJAHJGCPGC-UHFFFAOYSA-N","InChI=1S/C6HF13/c7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)19/h1H","FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F","C6H1F13",0,"319.987066632","320.994343084","342.976287712","338.02089219","318.97979018",379.000919548,6.068,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"industrial_manufacturing_ACToRUseDB = 1","ACToR UseDB = 1"]
["20882","20883","3-Methylpyrazole","3-methylpyrazole","1453-58-3",{"$error":"#N/A"},"CC1=NNC=C1;Cc1ccn[nH]1",false,"kemimarket;massbankref;stoffident;norman","XKVUYEYANWFIJX-UHFFFAOYSA-N","InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)","Cc1cc[nH]n1","XKVUYEYANWFIJX-UHFFFAOYSA-N","InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)","Cc1cc[nH]n1","C4H6N2",0,"82.053098212","83.060374664","105.042319292","100.08692377","81.04582176",141.066951128,0.973,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114106","114107","2-Methoxyphenethyl alcohol","2-methoxyphenethyl alcohol","7417-18-7",{"$error":"#N/A"},"COC1=CC=CC=C1CCO;COc1ccccc1CCO",false,"kemimarket;reach_annex_iii","XLDRDNQLEMMNNH-UHFFFAOYSA-N","InChI=1S/C9H12O2/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5,10H,6-7H2,1H3","OCCc1ccccc1OC","XLDRDNQLEMMNNH-UHFFFAOYSA-N","InChI=1S/C9H12O2/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5,10H,6-7H2,1H3","OCCc1ccccc1OC","C9H12O2",0,"152.083729624","153.091006076","175.072950704","170.117555182","151.076453172",211.09758254,1.284,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55949","117030","5-allyl-5-(1-methylbutyl)-2-thiobarbituric acid, sodium derivative","Thiamylal;5-allyl-5-(1-methylbutyl)-2-thiobarbituric acid;thiamylal","337-47-3","77-27-0","[Na+].CCCC(C)C1(CC=C)C(=O)NC(=S)[N-]C1=O;CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O",false,"reach_annex_iii;kemimarket;stoffident;norman;cp_cat","XLOMZPUITCYLMJ-UHFFFAOYSA-N","InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)","CCCC(C1(CC=C)C(=O)NC(=S)NC1=O)C","XLOMZPUITCYLMJ-UHFFFAOYSA-N","InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)","CCCC(C1(CC=C)C(=O)NC(=S)NC1=O)C","C12H18N2O2S1",0,"254.108898566","255.116175018","277.098119646","272.142724124","253.101622114",313.122751482,2.533,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 6; anesthetic = 1; dea_abuse_concern = 1; drug_ACToRUseDB = 1; gaba_modulator = 1; sedative = 1","ACToR Assays and Lists = 3; Drugbank = 3; ACToR UseDB = 1"]
["49825","49826","2,2'-Dithiobis(5-chloroaniline)","2,2'-dithiobis[5-chloroaniline]","29124-55-8",{"$error":"#N/A"},"NC1=C(SSC2=C(N)C=C(Cl)C=C2)C=CC(Cl)=C1;Nc1cc(Cl)ccc1SSc2ccc(Cl)cc2N",false,"kemimarket;reach_annex_iii","XMIKJNSWZZMXKK-UHFFFAOYSA-N","InChI=1S/C12H10Cl2N2S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6H,15-16H2","Clc1ccc(c(c1)N)SSc1ccc(cc1N)Cl","XMIKJNSWZZMXKK-UHFFFAOYSA-N","InChI=1S/C12H10Cl2N2S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6H,15-16H2","Clc1ccc(c(c1)N)SSc1ccc(cc1N)Cl","C12H10Cl2N2S2",0,"315.96624522","316.973521672","338.9554663","334.000070778","314.958968768",374.980098136,4.082,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82212",{"$error":"#N/A"},"1-[4,4-bis(4-fluorophenyl)butyl]piperazine",{"$error":"#N/A"},"5631-35-6",{"$error":"#N/A"},"Fc1ccc(cc1)C(CCCN2CCNCC2)c3ccc(F)cc3",false,"reach_annex_iii","XMRZXPIHMZRNQC-UHFFFAOYSA-N","InChI=1S/C20H24F2N2/c21-18-7-3-16(4-8-18)20(17-5-9-19(22)10-6-17)2-1-13-24-14-11-23-12-15-24/h3-10,20,23H,1-2,11-15H2","Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCNCC1","XMRZXPIHMZRNQC-UHFFFAOYSA-N","InChI=1S/C20H24F2N2/c21-18-7-3-16(4-8-18)20(17-5-9-19(22)10-6-17)2-1-13-24-14-11-23-12-15-24/h3-10,20,23H,1-2,11-15H2","Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCNCC1","C20H24F2N2",0,"330.190755188","331.19803164","353.179976268","348.224580746","329.183478736",389.204608104,4.074,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123692",{"$error":"#N/A"},"?-ethoxy-4-methylbenzenebutyronitrile",{"$error":"#N/A"},"83898-14-0",{"$error":"#N/A"},"CCOC(CCC#N)c1ccc(C)cc1",false,"reach_annex_iii","XNTCRZPEWZRCPA-UHFFFAOYSA-N","InChI=1S/C13H17NO/c1-3-15-13(5-4-10-14)12-8-6-11(2)7-9-12/h6-9,13H,3-5H2,1-2H3","CCOC(c1ccc(cc1)C)CCC#N","XNTCRZPEWZRCPA-UHFFFAOYSA-N","InChI=1S/C13H17NO/c1-3-15-13(5-4-10-14)12-8-6-11(2)7-9-12/h6-9,13H,3-5H2,1-2H3","CCOC(c1ccc(cc1)C)CCC#N","C13H17N1O1",0,"203.131014174","204.138290626","226.120235254","221.164839732","202.123737722",262.14486709,2.702,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61139",{"$error":"#N/A"},"Methyl perfluorooctanoate",{"$error":"#N/A"},"376-27-2",{"$error":"#N/A"},"COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"kemimarket;sfishfluoro;reach_annex_iii","XOCNYZFAMHDXJK-UHFFFAOYSA-N","InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3","COC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","XOCNYZFAMHDXJK-UHFFFAOYSA-N","InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3","COC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C9H3F15O2",0,"427.989352336","428.996628788","450.978573416","446.023177894","426.982075884",487.003205252,6.226,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2403","69752;69946;70221;70660","[1S-(1a,2a,5a)]-2,6,6-trimethylbicyclo[3.1.1]heptane","Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-;2,6,6-trimethylbicyclo[3.1.1]heptane;Pinane;[1S-(1a,2ß,5a)]-2,6,6-trimethylbicyclo[3.1.1]heptane;[1R-(1a,2ß,5a)]-2,6,6-trimethylbicyclo[3.1.1]heptane;(R)-trans-Pinane;[1R-(1a,2a,5a)]-2,6,6-trimethylbicyclo[3.1.1]heptane;[1R-(1?,2?,5?)]-2,6,6-trimethylbicyclo[3.1.1]heptane","10281-53-5","473-55-2;4755-33-3;4795-86-2;4863-59-6","CC1CCC2CC1C2(C)C",false,"reach_annex_iii;eucosmetics;kemimarket;tox21sl;toxcast;cp_cat;oecd_hpv","XOKSLPVRUOBDEW-UHFFFAOYSA-N","InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3","CC1CCC2CC1C2(C)C","XOKSLPVRUOBDEW-UHFFFAOYSA-N","InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3","CC1CCC2CC1C2(C)C","C10H18",0,"138.140850576","139.148127028","161.130071656","156.174676134","137.133574124",197.154703492,5.143,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","fragrance = 2; manufacturing = 2; chemical = 1; consumer_use = 1; raw_material = 1","EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 2; ACToR Assays and Lists = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1"]
["77445","77446","26-hydroxy-3,6,9,12,15,18,21,24-octaoxahexacos-1-yl stearate","Octadecanoic acid, 26-hydroxy-3,6,9,12,15,18,21,24-octaoxahexacos-1-yl ester;PEG-9 STEARATE","5349-52-0","5349-52-0/9004-99-3","CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO",false,"kemimarket;reach_annex_iii;norman","XPHIURAKMYNURA-UHFFFAOYSA-N","InChI=1S/C36H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(38)47-35-34-46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-37/h37H,2-35H2,1H3","CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO","XPHIURAKMYNURA-UHFFFAOYSA-N","InChI=1S/C36H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(38)47-35-34-46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-37/h37H,2-35H2,1H3","CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO","C36H72O11",0,"680.507463124","681.514739576","703.496684204","698.541288682","679.500186672",739.52131604,6.79999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53714","75473","5-ethyl-4-methylthiazole","4-Ethyl-5-methylthiazole;4-ethyl-5-methylthiazole","31883-01-9","52414-91-2","CCc1scnc1C",false,"reach_annex_iii;cp_cat","XPQULTFBJPGINB-UHFFFAOYSA-N","InChI=1S/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","CCc1scnc1C","XPQULTFBJPGINB-UHFFFAOYSA-N","InChI=1S/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","CCc1scnc1C","C6H9N1S1",0,"127.045570028","128.05284648","150.034791108","145.079395586","126.038293576",186.059422944,1.256,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80768","80769;80770","Thiophene, 2-methyl-","2-Methylthiophene;2-methylthiophene","554-14-3",{"$error":"#N/A"},"CC1=CC=CS1;Cc1cccs1;Cc1sccc1",false,"kemimarket;efsa;reach_annex_iii;cp_cat","XQQBUAPQHNYYRS-UHFFFAOYSA-N","InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3","Cc1cccs1","XQQBUAPQHNYYRS-UHFFFAOYSA-N","InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3","Cc1cccs1","C5H6S1",0,"98.019020922","99.026297374","121.008242002","116.05284648","97.01174447",157.032873838,1.31,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 4","flavorant = 4","flavor = 3; food_additive = 3; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 3; ACToR UseDB = 1"]
["136354",{"$error":"#N/A"},"(R)-(((Allyloxy)carbonyl)amino)(3-chloro-4-hydroxyphenyl)acetic acid","(R)-[[(allyloxy)carbonyl]amino](3-chloro-4-hydroxyphenyl)acetic acid","93841-52-2",{"$error":"#N/A"},"OC(=O)C(NC(=O)OCC=C)c1ccc(O)c(Cl)c1",false,"reach_annex_iii","XQXHWLUNAJQYRV-UHFFFAOYSA-N","InChI=1S/C12H12ClNO5/c1-2-5-19-12(18)14-10(11(16)17)7-3-4-9(15)8(13)6-7/h2-4,6,10,15H,1,5H2,(H,14,18)(H,16,17)","C=CCOC(=O)NC(c1ccc(c(c1)Cl)O)C(=O)O","XQXHWLUNAJQYRV-UHFFFAOYSA-N","InChI=1S/C12H12ClNO5/c1-2-5-19-12(18)14-10(11(16)17)7-3-4-9(15)8(13)6-7/h2-4,6,10,15H,1,5H2,(H,14,18)(H,16,17)","C=CCOC(=O)NC(c1ccc(c(c1)Cl)O)C(=O)O","C12H12Cl1N1O5",0,"285.040400204","286.047676656","308.029621284","303.074225762","284.033123752",344.05425312,1.669,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98252",{"$error":"#N/A"},"3-(trifluoromethoxy)benzoyl fluoride",{"$error":"#N/A"},"658-90-2",{"$error":"#N/A"},"FC(=O)c1cccc(OC(F)(F)F)c1",false,"reach_annex_iii","XRRBDBIQJMJLJV-UHFFFAOYSA-N","InChI=1S/C8H4F4O2/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H","FC(=O)c1cccc(c1)OC(F)(F)F","XRRBDBIQJMJLJV-UHFFFAOYSA-N","InChI=1S/C8H4F4O2/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H","FC(=O)c1cccc(c1)OC(F)(F)F","C8H4F4O2",0,"208.014742168","209.02201862","231.003963248","226.048567726","207.007465716",267.028595084,3.001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139185",{"$error":"#N/A"},"2-(2-thienyl)ethyl 2-methylbutyrate",{"$error":"#N/A"},"94135-74-7",{"$error":"#N/A"},"CCC(C)C(=O)OCCc1sccc1",false,"reach_annex_iii","XSDPFNMJFNZEIN-UHFFFAOYSA-N","InChI=1S/C11H16O2S/c1-3-9(2)11(12)13-7-6-10-5-4-8-14-10/h4-5,8-9H,3,6-7H2,1-2H3","CCC(C(=O)OCCc1cccs1)C","XSDPFNMJFNZEIN-UHFFFAOYSA-N","InChI=1S/C11H16O2S/c1-3-9(2)11(12)13-7-6-10-5-4-8-14-10/h4-5,8-9H,3,6-7H2,1-2H3","CCC(C(=O)OCCc1cccs1)C","C11H16O2S1",0,"212.087100482","213.094376934","235.076321562","230.12092604","211.07982403",271.100953398,2.286,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98753","98754","1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulphonyl fluoride","1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulphonyl fluoride","66137-74-4",{"$error":"#N/A"},"FC(F)(I)C(F)(F)OC(F)(F)C(F)(F)[S](F)(=O)=O;FC(F)(I)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O",false,"reach_annex_iii;sfishfluoro","XSLYISNQTJHKMP-UHFFFAOYSA-N","InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16","FC(C(I)(F)F)(OC(C(S(=O)(=O)F)(F)F)(F)F)F","XSLYISNQTJHKMP-UHFFFAOYSA-N","InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16","FC(C(I)(F)F)(OC(C(S(=O)(=O)F)(F)F)(F)F)F","C4F9I1O3S1",0,"425.84691639","426.854192842","448.83613747","443.880741948",{"$error":"#N/A"},484.860769306,3.721,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26162","32888","Decane, 2,3,5,8-tetramethyl-","2,3,5,8-Tetramethyldecane","16189-46-1","192823-15-7","CCC(C)CCC(C)CC(C)C(C)C",false,"norman;normanct15","XTIADNINQBIUNR-UHFFFAOYSA-N","InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3","CCC(CCC(CC(C(C)C)C)C)C","XTIADNINQBIUNR-UHFFFAOYSA-N","InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3","CCC(CCC(CC(C(C)C)C)C)C","C14H30",0,"198.23475096","199.242027412","221.22397204","216.268576518","197.227474508",257.248603876,8.062,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93584",{"$error":"#N/A"},"5-chloro-2-[2-[(5-chloro-3-ethyl-3H-benzoxazol-2-ylidene)methyl]but-1-enyl]-3-(3-sulphonatopropyl)benzoxazolium",{"$error":"#N/A"},"63148-87-8",{"$error":"#N/A"},"CCN1C(Oc2ccc(Cl)cc12)=CC(CC)=Cc3oc4ccc(Cl)cc4[n+]3CCC[S]([O-])(=O)=O",false,"reach_annex_iii","XTSMIHWGFVIPIR-UHFFFAOYSA-O","InChI=1S/C24H24Cl2N2O5S/c1-3-16(12-23-27(4-2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24/h6-9,12-15H,3-5,10-11H2,1-2H3/p+1","CCC(=Cc1oc2c([n+]1CCCS(=O)(=O)O)cc(cc2)Cl)C=c1oc2c(n1CC)cc(cc2)Cl","XTSMIHWGFVIPIR-UHFFFAOYSA-O","InChI=1S/C24H24Cl2N2O5S/c1-3-16(12-23-27(4-2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24/h6-9,12-15H,3-5,10-11H2,1-2H3/p+1","CCC(=Cc1oc2c([n+]1CCCS(=O)(=O)O)cc(cc2)Cl)C=c1oc2c(n1CC)cc(cc2)Cl","C24H25Cl2N2O5S1",1,"523.08612307","524.093399522","546.07534415","541.119948628","522.078846618",582.099975986,6.649,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["5694",{"$error":"#N/A"},"Butyl butanoate.","BUTYL BUTYRATE;butyl butyrate;Butyl butyrate","109-21-7",{"$error":"#N/A"},"CCCCOC(=O)CCC",false,"eucosmetics;kemimarket;mzclouddb;efsa;norman;cosing;reach_annex_iii;cp_cat","XUPYJHCZDLZNFP-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3","CCCCOC(=O)CCC","XUPYJHCZDLZNFP-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3","CCCCOC(=O)CCC","C8H16O2",0,"144.115029752","145.122306204","167.104250832","162.14885531","143.1077533",203.128882668,2.413,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 72","colorant = 18; flavorant = 18; fragrance = 18; perfuming = 18","inert_ingredient = 16; pesticide = 16; cigarettes = 8; food_additive = 8; food_contact = 8; toys = 8; colorant_ACToRUseDB = 4; consumer_use = 4; consumer_use_ACToRUseDB = 4; detected = 4; flavor = 4; food_additive_ACToRUseDB = 4; fragrance = 4; inert_ACToRUseDB = 4; propellant = 4; spray = 4","ACToR Assays and Lists = 56; ACToR UseDB = 16"]
["73083","73084","N-(4-Methoxyphenyl)acetamide","methacetin;4'-methoxyacetanilide","51-66-1",{"$error":"#N/A"},"COC1=CC=C(NC(C)=O)C=C1;COc1ccc(NC(C)=O)cc1",false,"kemimarket;stoffident;tox21sl;norman;reach_annex_iii","XVAIDCNLVLTVFM-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)","COc1ccc(cc1)NC(=O)C","XVAIDCNLVLTVFM-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)","COc1ccc(cc1)NC(=O)C","C9H11N1O2",0,"165.078978602","166.086255054","188.068199682","183.11280416","164.07170215",224.092831518,1.191,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121697","121698","9,10-Anthracenedione, 1,5-dinitro-","1,5-dinitroanthraquinone","82-35-9",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=CC2=C1C(=O)C1=CC=CC(=C1C2=O)[N+]([O-])=O;[O-][N+](=O)c1cccc2C(=O)c3c(cccc3[N+]([O-])=O)C(=O)c12",false,"kemimarket;reach_annex_iii","XVMVHWDCRFNPQR-UHFFFAOYSA-N","InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H","O=C1c2cccc(c2C(=O)c2c1c(ccc2)[N+](=O)[O-])[N+](=O)[O-]","XVMVHWDCRFNPQR-UHFFFAOYSA-N","InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H","O=C1c2cccc(c2C(=O)c2c1c(ccc2)[N+](=O)[O-])[N+](=O)[O-]","C14H6N2O6",0,"298.022585932","299.029862384","321.011807012","316.05641149","297.01530948",357.036438848,2.892,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["86028","86029","2,5-Dimethylpyridine","2,5-dimethylpyridine","589-93-5",{"$error":"#N/A"},"CC1=CC=C(C)N=C1;Cc1ccc(C)nc1",false,"kemimarket;cp_cat","XWKFPIODWVPXLX-UHFFFAOYSA-N","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","Cc1ccc(cn1)C","XWKFPIODWVPXLX-UHFFFAOYSA-N","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","Cc1ccc(cn1)C","C7H9N1",0,"107.073499298","108.08077575","130.062720378","125.107324856","106.066222846",166.087352214,1.311,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"child_use = 1; consumer_use_ACToRUseDB = 1; detected = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["67966",{"$error":"#N/A"},"Methyliminodiacetic acid","Strombine","4408-64-4",{"$error":"#N/A"},"CN(CC(O)=O)CC(O)=O",false,"kemimarket;reach_annex_iii","XWSGEVNYFYKXCP-UHFFFAOYSA-N","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","CN(CC(=O)O)CC(=O)O","XWSGEVNYFYKXCP-UHFFFAOYSA-N","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","CN(CC(=O)O)CC(=O)O","C5H9N1O4",0,"147.053157778","148.06043423","170.042378858","165.086983336","146.045881326",206.067010694,-1.173,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56962",{"$error":"#N/A"},"IN-QDK50 (Picoxystrobin metabolite)","6-(trifluoromethyl)pyridin-2-ol;metabolite 3 of Picoxystrobin","34486-06-1",{"$error":"#N/A"},"FC(F)(F)c1cccc(=O)[nH]1",false,"norman","XXRUAAOADAPPII-UHFFFAOYSA-N","InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-5(11)10-4/h1-3H,(H,10,11)","O=c1cccc([nH]1)C(F)(F)F","XXRUAAOADAPPII-UHFFFAOYSA-N","InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-5(11)10-4/h1-3H,(H,10,11)","O=c1cccc([nH]1)C(F)(F)F","C6H4F3N1O1",0,"163.024498358","164.03177481","186.013719438","181.058323916","162.017221906",222.038351274,1.83,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144663",{"$error":"#N/A"},"Degradation-Product",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCCO",false,"norman","XYBHCMGLEZCOAI-UHFFFAOYSA-N","InChI=1S/C24H51O2P/c1-3-5-7-9-14-18-22-27(26,23-19-15-10-8-6-4-2)24-20-16-12-11-13-17-21-25/h25H,3-24H2,1-2H3","CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCCO","XYBHCMGLEZCOAI-UHFFFAOYSA-N","InChI=1S/C24H51O2P/c1-3-5-7-9-14-18-22-27(26,23-19-15-10-8-6-4-2)24-20-16-12-11-13-17-21-25/h25H,3-24H2,1-2H3","CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCCO","C24H51O2P1",0,"402.362667362","403.369943814","425.351888442","420.39649292","401.35539091",461.376520278,9.656,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101650",{"$error":"#N/A"},"1,3-Propanediamine, N,N,N',N',2-pentamethyl-","N,N,N',N',2-pentamethylpropane-1,3-diamine","67952-96-9",{"$error":"#N/A"},"CC(CN(C)C)CN(C)C",false,"kemimarket;reach_annex_iii","XYKOFBRSFFWOSJ-UHFFFAOYSA-N","InChI=1S/C8H20N2/c1-8(6-9(2)3)7-10(4)5/h8H,6-7H2,1-5H3","CC(CN(C)C)CN(C)C","XYKOFBRSFFWOSJ-UHFFFAOYSA-N","InChI=1S/C8H20N2/c1-8(6-9(2)3)7-10(4)5/h8H,6-7H2,1-5H3","CC(CN(C)C)CN(C)C","C8H20N2",0,"144.16264866","145.169925112","167.15186974","162.196474218","143.155372208",203.176501576,0.571,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16669","16670;104998;104999","2-Naphthalenecarboxamide, N-(5-chloro-2-methylphenyl)-3-hydroxy-","5'-chloro-3-hydroxy-2'-methyl-2-naphthanilide;2-Naphthalenecarboxamide, N-(5-chloro-2-methylphenyl)-3-hydroxy-, monosodium salt;Sodium N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamidate","135-63-7","68540-87-4","CC1=C(NC(=O)C2=C(O)C=C3C=CC=CC3=C2)C=C(Cl)C=C1;Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O;[Na+].CC1=CC=C(Cl)C=C1NC(=O)C1=C([O-])C=C2C=CC=CC2=C1;[Na+].Cc1ccc(Cl)cc1NC(=O)c2cc3ccccc3cc2[O-]",false,"kemimarket;stoffident;norman;reach_annex_iii","XZOACPDZZYNJER-UHFFFAOYSA-N","InChI=1S/C18H14ClNO2/c1-11-6-7-14(19)10-16(11)20-18(22)15-8-12-4-2-3-5-13(12)9-17(15)21/h2-10,21H,1H3,(H,20,22)","Clc1ccc(c(c1)NC(=O)c1cc2ccccc2cc1O)C","XZOACPDZZYNJER-UHFFFAOYSA-N","InChI=1S/C18H14ClNO2/c1-11-6-7-14(19)10-16(11)20-18(22)15-8-12-4-2-3-5-13(12)9-17(15)21/h2-10,21H,1H3,(H,20,22)","Clc1ccc(c(c1)NC(=O)c1cc2ccccc2cc1O)C","C18H14Cl1N1O2",0,"311.071306408","312.07858286","334.060527488","329.105131966","310.064029956",370.085159324,5.13,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71563",{"$error":"#N/A"},"trans-3-methylenecyclopropane-1,2-dicarboxylic acid",{"$error":"#N/A"},"499-02-5",{"$error":"#N/A"},"[O-]C(=O)[C@H]1[C@@H](C([O-])=O)C1=C",false,"reach_annex_iii","XZVHROKAQFFOCA-UHFFFAOYSA-N","InChI=1S/C6H6O4/c1-2-3(5(7)8)4(2)6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)","OC(=O)C1C(=C)C1C(=O)O","XZVHROKAQFFOCA-ZXZARUISSA-N","InChI=1S/C6H6O4/c1-2-3(5(7)8)4(2)6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)/t3-,4+","OC(=O)[C@@H]1C(=C)[C@@H]1C(=O)O","C6H6O4",0,"142.026608672","143.033885124","165.015829752","160.06043423","141.01933222",201.040461588,-1.011,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115896",{"$error":"#N/A"},"2,3,4,5,6-pentafluorobenzyl (1R-trans)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate","Fenfluthrin","75867-00-4",{"$error":"#N/A"},"CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc2c(F)c(F)c(F)c(F)c2F",false,"reach_annex_iii;cp_cat","YATDSXRLIUJOQN-UHFFFAOYSA-N","InChI=1S/C15H11Cl2F5O2/c1-15(2)6(3-7(16)17)8(15)14(23)24-4-5-9(18)11(20)13(22)12(21)10(5)19/h3,6,8H,4H2,1-2H3","O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)c(c(c1F)F)F","YATDSXRLIUJOQN-POYBYMJQSA-N","InChI=1S/C15H11Cl2F5O2/c1-15(2)6(3-7(16)17)8(15)14(23)24-4-5-9(18)11(20)13(22)12(21)10(5)19/h3,6,8H,4H2,1-2H3/t6-,8+/m0/s1","O=C([C@H]1[C@@H](C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)c(c(c1F)F)F","C15H11Cl2F5O2",0,"388.005626012","389.012902464","410.994847092","406.03945157","386.99834956",447.019478928,5.454,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28982",{"$error":"#N/A"},"Allylpentafluorobenzene",{"$error":"#N/A"},"1736-60-3",{"$error":"#N/A"},"Fc1c(F)c(F)c(CC=C)c(F)c1F",false,"reach_annex_iii","YBDBTBVNQQBHGJ-UHFFFAOYSA-N","InChI=1S/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2","C=CCc1c(F)c(F)c(c(c1F)F)F","YBDBTBVNQQBHGJ-UHFFFAOYSA-N","InChI=1S/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2","C=CCc1c(F)c(F)c(c(c1F)F)F","C9H5F5",0,"208.03114116","209.038417612","231.02036224","226.064966718","207.023864708",267.044994076,3.909,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121695","121696","1-Nitroanthraquinone","1-nitroanthraquinone","82-34-8",{"$error":"#N/A"},"[O-][N+](=O)C1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=CC=C1;[O-][N+](=O)c1cccc2C(=O)c3ccccc3C(=O)c12",false,"kemimarket;reach_annex_iii","YCANAXVBJKNANM-UHFFFAOYSA-N","InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H","O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]","YCANAXVBJKNANM-UHFFFAOYSA-N","InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H","O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]","C14H7N1O4",0,"253.037507714","254.044784166","276.026728794","271.071333272","252.030231262",312.05136063,3,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15553","15753;120193;130411;130412;130413","toluenesulphonamide","Toluenesulfonamide;FORMALDEHYDE O-TOLUENESULFONAMIDE;o-(or p)-toluenesulphonamide;Benzenesulfonamide, 2-methyl-;o-Toluenesulfonamide;toluene-2-sulphonamide","1333-07-9","1336-63-6;8013-74-9;88-19-7","Cc1ccccc1[S](N)(=O)=O;Cc1ccccc1[S](N)(=O)=O.C=O;C1=CC=CC(=C1[S](N)(=O)=O)C;CC1=C(C=CC=C1)S(N)(=O)=O",false,"cp_cat;oecd_hpv;reach_annex_iii;norman;kemimarket;massbankref;mzclouddb;nioshicsc;normanct15;stoffident;tox21sl;toxcast","YCMLQMDWSXFTIF-UHFFFAOYSA-N","InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)","Cc1ccccc1S(=O)(=O)N","YCMLQMDWSXFTIF-UHFFFAOYSA-N","InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)","Cc1ccccc1S(=O)(=O)N","C7H9N1O2S1",0,"171.035399268","172.04267572","194.024620348","189.069224826","170.028122816",230.049252184,0.707,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"plastic = 1","plasticizer = 1","chemical = 1; consumer_use_ACToRUseDB = 1; dental = 1; detected = 1; food_contact = 1; industrial_manufacturing_ACToRUseDB = 1; manufacturing = 1; personal_care = 1; softener = 1; tools = 1; toothbrush = 1; toys = 1; water_treatment = 1","ACToR Assays and Lists = 3; ACToR UseDB = 2; SPIN UC62 = 2; SPIN NACE = 1"]
["143901",{"$error":"#N/A"},"P-FLUOROPHENETHYLAMINE,N,B-DIMETHYL",{"$error":"#N/A"},"NOCAS_874103",{"$error":"#N/A"},"CNC(C)CC1=CC=C(F)C=C1",false,"mzclouddb","YCWZPIHKUYZTFM-UHFFFAOYSA-N","InChI=1S/C10H14FN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3","CNC(Cc1ccc(cc1)F)C","YCWZPIHKUYZTFM-UHFFFAOYSA-N","InChI=1S/C10H14FN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3","CNC(Cc1ccc(cc1)F)C","C10H14F1N1",0,"167.111027658","168.11830411","190.100248738","185.144853216","166.103751206",226.124880574,2.313,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135424",{"$error":"#N/A"},"2-Azacyclononanone","8-octanelactam","935-30-8",{"$error":"#N/A"},"O=C1CCCCCCCN1",false,"kemimarket;reach_annex_iii","YDLSUFFXJYEVHW-UHFFFAOYSA-N","InChI=1S/C8H15NO/c10-8-6-4-2-1-3-5-7-9-8/h1-7H2,(H,9,10)","O=C1CCCCCCCN1","YDLSUFFXJYEVHW-UHFFFAOYSA-N","InChI=1S/C8H15NO/c10-8-6-4-2-1-3-5-7-9-8/h1-7H2,(H,9,10)","O=C1CCCCCCCN1","C8H15N1O1",0,"141.11536411","142.122640562","164.10458519","159.149189668","140.108087658",200.129217026,1.542,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114273",{"$error":"#N/A"},"SCHISANDRIN",{"$error":"#N/A"},"7432-28-2",{"$error":"#N/A"},"COc1cc2CC(C)C(C)(O)Cc3cc(OC)c(OC)c(OC)c3c2c(OC)c1OC",false,"cosing","YEFOAORQXAOVJQ-UHFFFAOYSA-N","InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3","COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)CC(C(C2)(C)O)C","YEFOAORQXAOVJQ-UHFFFAOYSA-N","InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3","COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)CC(C(C2)(C)O)C","C24H32O7",0,"432.214803364","433.222079816","455.204024444","450.248628922","431.207526912",491.22865628,3.486,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52768",{"$error":"#N/A"},"Dicloxacillin",{"$error":"#N/A"},"3116-76-5",{"$error":"#N/A"},"Cc1onc(c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O)-c1c(Cl)cccc1Cl",false,"norman","YFAGHNZHGGCZAX-UHFFFAOYSA-N","InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)","OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl","YFAGHNZHGGCZAX-UHFFFAOYSA-N","InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)","OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl","C19H17Cl2N3O5S1",0,"469.026596824","470.033873276","492.015817904","487.060422382","468.019320372",528.04044974,3.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141695","141696","4,4'-Thiobis[2-tert-butyl-6-methylphenol]","6,6'-di-tert-butyl-4,4'-thiodi-o-cresol","96-66-2",{"$error":"#N/A"},"CC1=CC(SC2=CC(=C(O)C(C)=C2)C(C)(C)C)=CC(=C1O)C(C)(C)C;Cc1cc(Sc2cc(C)c(O)c(c2)C(C)(C)C)cc(c1O)C(C)(C)C",false,"kemimarket;reach_annex_iii","YFHKLSPMRRWLKI-UHFFFAOYSA-N","InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3","Cc1cc(Sc2cc(C)c(c(c2)C(C)(C)C)O)cc(c1O)C(C)(C)C","YFHKLSPMRRWLKI-UHFFFAOYSA-N","InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3","Cc1cc(Sc2cc(C)c(c(c2)C(C)(C)C)O)cc(c1O)C(C)(C)C","C22H30O2S1",0,"358.19665093","359.203927382","381.18587201","376.230476488","357.189374478",417.210503846,7.069,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84803",{"$error":"#N/A"},"9,10-Didehydro-6-methylergolin-8alpha-amine","9,10-didehydro-6-methylergolin-8a-amine","58084-48-3",{"$error":"#N/A"},"CN1C[C@@H](N)C=C2[C@H]1CC1=CNC3=CC=CC2=C13",false,"kemimarket","YFPQZLKFHUVMEA-UHFFFAOYSA-N","InChI=1S/C15H17N3/c1-18-8-10(16)6-12-11-3-2-4-13-15(11)9(7-17-13)5-14(12)18/h2-4,6-7,10,14,17H,5,8,16H2,1H3","NC1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3","YFPQZLKFHUVMEA-IINYFYTJSA-N","InChI=1S/C15H17N3/c1-18-8-10(16)6-12-11-3-2-4-13-15(11)9(7-17-13)5-14(12)18/h2-4,6-7,10,14,17H,5,8,16H2,1H3/t10-,14+/m0/s1","N[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3","C15H17N3",0,"239.142247574","240.149524026","262.131468654","257.176073132","238.134971122",298.15610049,1.648,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50853","50854","9,10-Anthracenedione, 1,5-bis(methylamino)-","1,5-bis(methylamino)anthraquinone","2987-66-8",{"$error":"#N/A"},"CNC1=CC=CC2=C1C(=O)C1=CC=CC(NC)=C1C2=O;CNc1cccc2C(=O)c3c(NC)cccc3C(=O)c12",false,"kemimarket;reach_annex_iii","YGOKTRWIJMNYPH-UHFFFAOYSA-N","InChI=1S/C16H14N2O2/c1-17-11-7-3-5-9-13(11)15(19)10-6-4-8-12(18-2)14(10)16(9)20/h3-8,17-18H,1-2H3","CNc1cccc2c1C(=O)c1c(C2=O)c(NC)ccc1","YGOKTRWIJMNYPH-UHFFFAOYSA-N","InChI=1S/C16H14N2O2/c1-17-11-7-3-5-9-13(11)15(19)10-6-4-8-12(18-2)14(10)16(9)20/h3-8,17-18H,1-2H3","CNc1cccc2c1C(=O)c1c(C2=O)c(NC)ccc1","C16H14N2O2",0,"266.105527708","267.11280416","289.094748788","284.139353266","265.098251256",325.119380624,2.4,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80939",{"$error":"#N/A"},"2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol",{"$error":"#N/A"},"55511-33-6",{"$error":"#N/A"},"CC1CCC2CC1(S)C2(C)C",false,"reach_annex_iii","YHBWJJQAGNYITO-UHFFFAOYSA-N","InChI=1S/C10H18S/c1-7-4-5-8-6-10(7,11)9(8,2)3/h7-8,11H,4-6H2,1-3H3","CC1CCC2CC1(S)C2(C)C","YHBWJJQAGNYITO-UHFFFAOYSA-N","InChI=1S/C10H18S/c1-7-4-5-8-6-10(7,11)9(8,2)3/h7-8,11H,4-6H2,1-3H3","CC1CCC2CC1(S)C2(C)C","C10H18S1",0,"170.112921306","171.120197758","193.102142386","188.146746864","169.105644854",229.126774222,3.53,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28398","28399","Benzoyl chloride, 3-methyl-","m-toluoyl chloride","1711-06-4",{"$error":"#N/A"},"CC1=CC(=CC=C1)C(Cl)=O;Cc1cccc(c1)C(Cl)=O",false,"kemimarket;reach_annex_iii","YHOYYHYBFSYOSQ-UHFFFAOYSA-N","InChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","Cc1cccc(c1)C(=O)Cl","YHOYYHYBFSYOSQ-UHFFFAOYSA-N","InChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","Cc1cccc(c1)C(=O)Cl","C8H7Cl1O1",0,"154.018542554","155.025819006","177.007763634","172.052368112","153.011266102",213.03239547,2.732,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["59946","59947","tert-Butylanisole","tert-butylanisole","36731-23-4",{"$error":"#N/A"},"COC1=CC=CC=C1C(C)(C)C;COc1ccccc1C(C)(C)C",false,"kemimarket;reach_annex_iii","YIQUTYFGUKCQCY-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-11(2,3)9-7-5-6-8-10(9)12-4/h5-8H,1-4H3","COc1ccccc1C(C)(C)C","YIQUTYFGUKCQCY-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-11(2,3)9-7-5-6-8-10(9)12-4/h5-8H,1-4H3","COc1ccccc1C(C)(C)C","C11H16O1",0,"164.120115132","165.127391584","187.109336212","182.15394069","163.11283868",223.133968048,3.543,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["134766",{"$error":"#N/A"},"2-[(4-isocyanatocyclohexyl)methyl]-p-tolyl isocyanate",{"$error":"#N/A"},"92612-63-0",{"$error":"#N/A"},"Cc1ccc(N=C=O)c(CC2CCC(CC2)N=C=O)c1",false,"reach_annex_iii","YJEOUNRXNGWUTL-UHFFFAOYSA-N","InChI=1S/C16H18N2O2/c1-12-2-7-16(18-11-20)14(8-12)9-13-3-5-15(6-4-13)17-10-19/h2,7-8,13,15H,3-6,9H2,1H3","O=C=NC1CCC(CC1)Cc1cc(C)ccc1N=C=O","YJEOUNRXNGWUTL-UHFFFAOYSA-N","InChI=1S/C16H18N2O2/c1-12-2-7-16(18-11-20)14(8-12)9-13-3-5-15(6-4-13)17-10-19/h2,7-8,13,15H,3-6,9H2,1H3","O=C=NC1CCC(CC1)Cc1cc(C)ccc1N=C=O","C16H18N2O2",0,"270.136827836","271.144104288","293.126048916","288.170653394","269.129551384",329.150680752,6.891,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95953","95954","Trimethylolpropane tris(2-methyl-1-aziridinepropionate)","2-ethyl-2-[[3-(2-methylaziridin-1-yl)propionyl]methyl]propane-1,3-diyl bis(2-methylaziridine-1-propionate)","64265-57-2",{"$error":"#N/A"},"CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C;CCC(COC(=O)CCN1CC1C)(COC(=O)CCN2CC2C)COC(=O)CCN3CC3C",false,"kemimarket;reach_annex_iii;cp_cat","YKEGOEUSKXVSPN-UHFFFAOYSA-N","InChI=1S/C24H41N3O6/c1-5-24(15-31-21(28)6-9-25-12-18(25)2,16-32-22(29)7-10-26-13-19(26)3)17-33-23(30)8-11-27-14-20(27)4/h18-20H,5-17H2,1-4H3","CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C","YKEGOEUSKXVSPN-UHFFFAOYSA-N","InChI=1S/C24H41N3O6/c1-5-24(15-31-21(28)6-9-25-12-18(25)2,16-32-22(29)7-10-26-13-19(26)3)17-33-23(30)8-11-27-14-20(27)4/h18-20H,5-17H2,1-4H3","CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C","C24H41N3O6",0,"467.299536062","468.306812514","490.288757142","485.33336162","466.29225961",526.313388978,1.298,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"crosslinker = 4","crosslink/coupling/curing agent = 1; crosslinking = 1; curing = 1; vulcanizing = 1","manufacturing = 13; leather = 6; impregnation = 5; adhesive = 3; paint = 3; plastics = 3; rubber = 2; wood = 2; apparel = 1; bags = 1; building_material = 1; chemical = 1; cleaning_washing = 1; construction = 1; hardener = 1; industrial_manufacturing_ACToRUseDB = 1; metals = 1; paper = 1; printing = 1; process_regulator = 1; textile = 1","SPIN UC62 = 9; SPIN NACE = 8; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 4; SPIN detpcat = 4; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1"]
["100782","100783","1H-Indole-1-heptanol, .eta.-1H-indol-1-yl-.alpha.,.alpha.,.epsilon.-trimethyl-","?-1H-indol-1-yl-?,?,?-trimethyl-1H-indole-1-heptanol;?-1H-Indolyl-a,a,e.-trimethyl-1H-indole-1-heptanol.;INDOLYL-TRIMETHYLINDOLE-1-HEPTANOL","67801-36-9",{"$error":"#N/A"},"CC(CCCC(C)(C)O)CC(N1C=CC2=CC=CC=C12)N1C=CC2=CC=CC=C12;CC(CCCC(C)(C)O)CC(n1ccc2ccccc12)n3ccc4ccccc34",false,"eucosmetics;norman;cosing;cp_cat","YKLKFIPZNHLBMW-UHFFFAOYSA-N","InChI=1S/C26H32N2O/c1-20(9-8-16-26(2,3)29)19-25(27-17-14-21-10-4-6-12-23(21)27)28-18-15-22-11-5-7-13-24(22)28/h4-7,10-15,17-18,20,25,29H,8-9,16,19H2,1-3H3","CC(CC(n1ccc2c1cccc2)n1ccc2c1cccc2)CCCC(O)(C)C","YKLKFIPZNHLBMW-UHFFFAOYSA-N","InChI=1S/C26H32N2O/c1-20(9-8-16-26(2,3)29)19-25(27-17-14-21-10-4-6-12-23(21)27)28-18-15-22-11-5-7-13-24(22)28/h4-7,10-15,17-18,20,25,29H,8-9,16,19H2,1-3H3","CC(CC(n1ccc2c1cccc2)n1ccc2c1cccc2)CCCC(O)(C)C","C26H32N2O1",0,"388.251463664","389.258740116","411.240684744","406.285289222","387.244187212",447.26531658,7.599,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 2","fragrance = 1; perfuming = 1","consumer_use = 1; fragrance = 1","ACToR Assays and Lists = 1"]
["54619","54620","4-tert-Butylphthalic anhydride","4-tert-butylphthalic anhydride","32703-79-0",{"$error":"#N/A"},"CC(C)(C)C1=CC2=C(C=C1)C(=O)OC2=O;CC(C)(C)c1ccc2C(=O)OC(=O)c2c1",false,"kemimarket;reach_annex_iii","YLJYVKLZVHWUCT-UHFFFAOYSA-N","InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3","O=C1OC(=O)c2c1cc(cc2)C(C)(C)C","YLJYVKLZVHWUCT-UHFFFAOYSA-N","InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3","O=C1OC(=O)c2c1cc(cc2)C(C)(C)C","C12H12O3",0,"204.078644244","205.085920696","227.067865324","222.112469802","203.071367792",263.09249716,3.34,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52139",{"$error":"#N/A"},"Diethyl trans-cyclopentane-1,2-dicarboxylate",{"$error":"#N/A"},"30689-38-4",{"$error":"#N/A"},"CCOC(=O)[C@H]1CCC[C@@H]1C(=O)OCC",false,"reach_annex_iii","YLRALQSVMCXBSD-UHFFFAOYSA-N","InChI=1S/C11H18O4/c1-3-14-10(12)8-6-5-7-9(8)11(13)15-4-2/h8-9H,3-7H2,1-2H3","CCOC(=O)C1CCCC1C(=O)OCC","YLRALQSVMCXBSD-IUCAKERBSA-N","InChI=1S/C11H18O4/c1-3-14-10(12)8-6-5-7-9(8)11(13)15-4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1","CCOC(=O)[C@H]1CCC[C@@H]1C(=O)OCC","C11H18O4",0,"214.120509056","215.127785508","237.109730136","232.154334614","213.113232604",273.134361972,1.593,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85180","85181","beta-Methylenepyridine-2-ethanol","ß-methylenepyridine-2-ethanol","58379-60-5",{"$error":"#N/A"},"OCC(=C)C1=CC=CC=N1;OCC(=C)c1ccccn1",false,"kemimarket;reach_annex_iii","YMJQERFTJRYEGU-UHFFFAOYSA-N","InChI=1S/C8H9NO/c1-7(6-10)8-4-2-3-5-9-8/h2-5,10H,1,6H2","OCC(=C)c1ccccn1","YMJQERFTJRYEGU-UHFFFAOYSA-N","InChI=1S/C8H9NO/c1-7(6-10)8-4-2-3-5-9-8/h2-5,10H,1,6H2","OCC(=C)c1ccccn1","C8H9N1O1",0,"135.068413918","136.07569037","158.057634998","153.102239476","134.061137466",194.082266834,0.518,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51218","51219","Indan-5-carbaldehyde",{"$error":"#N/A"},"30084-91-4",{"$error":"#N/A"},"O=CC1=CC2=C(CCC2)C=C1;O=Cc1ccc2CCCc2c1",false,"kemimarket;reach_annex_iii","YNGGRNROMJXLCP-UHFFFAOYSA-N","InChI=1S/C10H10O/c11-7-8-4-5-9-2-1-3-10(9)6-8/h4-7H,1-3H2","O=Cc1ccc2c(c1)CCC2","YNGGRNROMJXLCP-UHFFFAOYSA-N","InChI=1S/C10H10O/c11-7-8-4-5-9-2-1-3-10(9)6-8/h4-7H,1-3H2","O=Cc1ccc2c(c1)CCC2","C10H10O1",0,"146.07316494","147.080441392","169.06238602","164.106990498","145.065888488",205.087017856,2.611,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83713",{"$error":"#N/A"},"1,1'-(bromomethylene)bis[2,3,4,5,6-pentafluorobenzene]",{"$error":"#N/A"},"5736-49-2",{"$error":"#N/A"},"Fc1c(F)c(F)c(C(Br)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F",false,"reach_annex_iii","YNRCTGFUNFLXMR-UHFFFAOYSA-N","InChI=1S/C13HBrF10/c14-3(1-4(15)8(19)12(23)9(20)5(1)16)2-6(17)10(21)13(24)11(22)7(2)18/h3H","BrC(c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F","YNRCTGFUNFLXMR-UHFFFAOYSA-N","InChI=1S/C13HBrF10/c14-3(1-4(15)8(19)12(23)9(20)5(1)16)2-6(17)10(21)13(24)11(22)7(2)18/h3H","BrC(c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F","C13H1Br1F10",0,"425.910194932","426.917471384","448.899416012","443.94402049","424.90291848",484.924047848,5.923,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["17359",{"$error":"#N/A"},"IOMETOPANE (123 I)",{"$error":"#N/A"},"136794-86-0",{"$error":"#N/A"},"COC(=O)[C@H]1[C@H](CC2CC(C)C1N2)c3ccc([123I])cc3",false,"cp_cat","YOPOKGULBANIGH-HHRLKWFBSA-N","InChI=1S/C16H20INO2/c1-9-7-12-8-13(10-3-5-11(17)6-4-10)14(15(9)18-12)16(19)20-2/h3-6,9,12-15,18H,7-8H2,1-2H3/i17-4","COC(=O)C1C2NC(CC1c1ccc(cc1)[123I])CC2C","YOPOKGULBANIGH-WNVRSZDWSA-N","InChI=1S/C16H20INO2/c1-9-7-12-8-13(10-3-5-11(17)6-4-10)14(15(9)18-12)16(19)20-2/h3-6,9,12-15,18H,7-8H2,1-2H3/t9?,12?,13-,14+,15?/m1/s1/i17-4","COC(=O)[C@@H]1C2NC(C[C@@H]1c1ccc(cc1)[123I])CC2C","C16H20I1N1O2",0,"385.05387689","386.061153342","408.04309797","403.087702448","384.046600438",444.067729806,3.815,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118859",{"$error":"#N/A"},"Norbuprenorphine",{"$error":"#N/A"},"78715-23-8",{"$error":"#N/A"},"C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O",false,"norman","YOYLLRBMGQRFTN-UHFFFAOYSA-N","InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3","COC12CCC3(CC1C(C(C)(C)C)(O)C)C14C2Oc2c4c(CC3NCC1)ccc2O","YOYLLRBMGQRFTN-VPNSVMOZSA-N","InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25?/m1/s1","COC12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3NCC1)ccc2O","C25H35N1O4",0,"413.25660861","414.263885062","436.24582969","431.290434168","412.249332158",472.270461526,2.588,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9149",{"$error":"#N/A"},"N-methylacrylamide","N-Methylacrylamide","1187-59-3",{"$error":"#N/A"},"CNC(=O)C=C",false,"kemimarket;reach_annex_iii;cp_cat","YPHQUSNPXDGUHL-UHFFFAOYSA-N","InChI=1S/C4H7NO/c1-3-4(6)5-2/h3H,1H2,2H3,(H,5,6)","CNC(=O)C=C","YPHQUSNPXDGUHL-UHFFFAOYSA-N","InChI=1S/C4H7NO/c1-3-4(6)5-2/h3H,1H2,2H3,(H,5,6)","CNC(=O)C=C","C4H7N1O1",0,"85.052763854","86.060040306","108.041984934","103.086589412","84.045487402",144.06661677,2E-3,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"inert_ingredient = 1; pesticide = 1","ACToR Assays and Lists = 1"]
["101436",{"$error":"#N/A"},"(+/-)-2-(5-METHYL-5-VINYLTETRAHYDROFURAN-2-YL)PROPIONALDEHYDE",{"$error":"#N/A"},"67920-63-2",{"$error":"#N/A"},"CC(C=O)C1CCC(C)(O1)C=C",false,"cp_cat","YPZQHCLBLRWNMJ-UHFFFAOYSA-N","InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3","O=CC(C1CCC(O1)(C)C=C)C","YPZQHCLBLRWNMJ-UHFFFAOYSA-N","InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3","O=CC(C1CCC(O1)(C)C=C)C","C10H16O2",0,"168.115029752","169.122306204","191.104250832","186.14885531","167.1077533",227.128882668,1.638,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39736",{"$error":"#N/A"},"N-(2-hydroxypropyl)decan-1-amide",{"$error":"#N/A"},"23054-61-7",{"$error":"#N/A"},"CCCCCCCCCC(=O)NCC(C)O",false,"reach_annex_iii","YQSBEIIQKPQGCO-UHFFFAOYSA-N","InChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-13(16)14-11-12(2)15/h12,15H,3-11H2,1-2H3,(H,14,16)","CCCCCCCCCC(=O)NCC(O)C","YQSBEIIQKPQGCO-UHFFFAOYSA-N","InChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-13(16)14-11-12(2)15/h12,15H,3-11H2,1-2H3,(H,14,16)","CCCCCCCCCC(=O)NCC(O)C","C13H27N1O2",0,"229.204179114","230.211455566","252.193400194","247.238004672","228.196902662",288.21803203,3.697,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25664",{"$error":"#N/A"},"GEMOPATRILAT",{"$error":"#N/A"},"160135-92-2",{"$error":"#N/A"},"CC1(C)CCC[C@H](NC(=O)C(S)Cc2ccccc2)C(=O)N1CC(O)=O",false,"cp_cat","YRSVDSQRGBYVIY-UHFFFAOYSA-N","InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)","SC(C(=O)NC1CCCC(N(C1=O)CC(=O)O)(C)C)Cc1ccccc1","YRSVDSQRGBYVIY-MLCCFXAWSA-N","InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15?/m0/s1","SC(C(=O)N[C@H]1CCCC(N(C1=O)CC(=O)O)(C)C)Cc1ccccc1","C19H26N2O4S1",0,"378.161328062","379.168604514","401.150549142","396.19515362","377.15405161",437.175180978,2.561,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92985","92986","2-(2-Methoxyphenoxy)pyridine","2-(2-methoxyphenoxy)pyridine","6287-89-4",{"$error":"#N/A"},"COC1=CC=CC=C1OC1=CC=CC=N1;COc1ccccc1Oc2ccccn2",false,"kemimarket;reach_annex_iii","YSBYEQVJUQJNFS-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-14-10-6-2-3-7-11(10)15-12-8-4-5-9-13-12/h2-9H,1H3","COc1ccccc1Oc1ccccn1","YSBYEQVJUQJNFS-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-14-10-6-2-3-7-11(10)15-12-8-4-5-9-13-12/h2-9H,1H3","COc1ccccc1Oc1ccccn1","C12H11N1O2",0,"201.078978602","202.086255054","224.068199682","219.11280416","200.07170215",260.092831518,2.626,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29458",{"$error":"#N/A"},"erythrose",{"$error":"#N/A"},"1758-51-6",{"$error":"#N/A"},"OC[C@@H](O)[C@@H](O)C=O",false,"cp_cat","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","OCC(C(C=O)O)O","YTBSYETUWUMLBZ-IUYQGCFVSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","OC[C@H]([C@H](C=O)O)O","C4H8O4",0,"120.042258736","121.049535188","143.031479816","138.076084294","119.034982284",179.056111652,-1.981,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53764",{"$error":"#N/A"},"ticarbodine",{"$error":"#N/A"},"31932-09-9",{"$error":"#N/A"},"CC1CCCC(C)N1C(=S)Nc2cccc(c2)C(F)(F)F",false,"cp_cat","YTNJAWMNFLIDLW-UHFFFAOYSA-N","InChI=1S/C15H19F3N2S/c1-10-5-3-6-11(2)20(10)14(21)19-13-8-4-7-12(9-13)15(16,17)18/h4,7-11H,3,5-6H2,1-2H3,(H,19,21)","CC1CCCC(N1C(=S)Nc1cccc(c1)C(F)(F)F)C","YTNJAWMNFLIDLW-UHFFFAOYSA-N","InChI=1S/C15H19F3N2S/c1-10-5-3-6-11(2)20(10)14(21)19-13-8-4-7-12(9-13)15(16,17)18/h4,7-11H,3,5-6H2,1-2H3,(H,19,21)","CC1CCCC(N1C(=S)Nc1cccc(c1)C(F)(F)F)C","C15H19F3N2S1",0,"316.122103958","317.12938041","339.111325038","334.155929516","315.114827506",375.135956874,5.083,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101512",{"$error":"#N/A"},"2-[[4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulphonyl]-N,N-dimethyl-1-methylethylamine",{"$error":"#N/A"},"67936-16-7",{"$error":"#N/A"},"CC(C[S](=O)(=O)c1ccc(cc1)N2CCC(=N2)c3ccc(Cl)cc3)N(C)C",false,"reach_annex_iii","YTUDQPCUGVTOBD-UHFFFAOYSA-N","InChI=1S/C20H24ClN3O2S/c1-15(23(2)3)14-27(25,26)19-10-8-18(9-11-19)24-13-12-20(22-24)16-4-6-17(21)7-5-16/h4-11,15H,12-14H2,1-3H3","CC(N(C)C)CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl","YTUDQPCUGVTOBD-UHFFFAOYSA-N","InChI=1S/C20H24ClN3O2S/c1-15(23(2)3)14-27(25,26)19-10-8-18(9-11-19)24-13-12-20(22-24)16-4-6-17(21)7-5-16/h4-11,15H,12-14H2,1-3H3","CC(N(C)C)CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl","C20H24Cl1N3O2S1",0,"405.127775478","406.13505193","428.116996558","423.161601036","404.120499026",464.141628394,3.666,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37309","37310","5-METHYL-2-PHENYL-2-HEXENAL","5-Methyl-2-phenylhex-2-enal.;5-methyl-2-phenylhex-2-enal;5-Methyl-2-phenyl-2-hexenal;5-Methyl-2-phenylhex-2-enal","21834-92-4",{"$error":"#N/A"},"CC(C)CC=C(C=O)C1=CC=CC=C1;O=CC(C1=CC=CC=C1)=CCC(C)C",false,"eucosmetics;kemimarket;efsa","YURDCJXYOLERLO-UHFFFAOYSA-N","InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3","O=CC(=CCC(C)C)c1ccccc1","YURDCJXYOLERLO-UHFFFAOYSA-N","InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3","O=CC(=CCC(C)C)c1ccccc1","C13H16O1",0,"188.120115132","189.127391584","211.109336212","206.15394069","187.11283868",247.133968048,4.216,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 9","flavorant = 7; fragrance = 1; perfuming = 1","cigarettes = 2; food_additive = 2; consumer_use = 1; consumer_use_ACToRUseDB = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 5; ACToR UseDB = 2"]
["98073","98074","4'-Demethylepipodophyllotoxin","(5R,5aR,8aR,9S)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one;4-demethylepipodophyllotoxin","6559-91-7",{"$error":"#N/A"},"COC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O)C2=CC3=C(OCO3)C=C12;COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24",false,"kemimarket;reach_annex_iii;cp_cat","YVCVYCSAAZQOJI-UHFFFAOYSA-N","InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3","COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O","YVCVYCSAAZQOJI-JHQYFNNDSA-N","InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1","COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O","C21H20O8",0,"400.1158176","401.123094052","423.10503868","418.149643158","399.108541148",459.129670516,1.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 1; drug_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["102379",{"$error":"#N/A"},"Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]]bisnaphthalene-1,5-disulphonate",{"$error":"#N/A"},"68110-30-5",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1c2ccc(Nc3nc(Cl)nc(Nc4ccc(c5ccc(Nc6nc(Cl)nc(Nc7ccc8c(O)c(N=Nc9ccc%10c(cccc%10[S]([O-])(=O)=O)c9[S]([O-])(=O)=O)c(cc8c7)[S]([O-])(=O)=O)n6)cc5[S]([O-])(=O)=O)c(c4)[S]([O-])(=O)=O)n3)cc2cc(c1N=Nc%11ccc%12c(cccc%12[S]([O-])(=O)=O)c%11[S]([O-])(=O)=O)[S]([O-])(=O)=O",false,"reach_annex_iii","YWGUROCXVKNJKZ-UHFFFAOYSA-N","InChI=1S/C58H38Cl2N14O26S8/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70)","OS(=O)(=O)c1cc2cc(ccc2c(c1N=Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O)O)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)O)c2ccc(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl","YWGUROCXVKNJKZ-UHFFFAOYSA-N","InChI=1S/C58H38Cl2N14O26S8/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70)","OS(=O)(=O)c1cc2cc(ccc2c(c1N=Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O)O)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)O)c2ccc(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl","C58H38Cl2N14O26S8",0,"1671.922438736","1672.929715188","1694.911659816","1689.956264294","1670.915162284",1730.936291652,4.138,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10034","10035","Pyridine, 3,4,5-trichloro-2-(trichloromethyl)-","3,4,5-trichloro-2-(trichloromethyl)pyridine;3,4,5-Trichloro-2-(trichloromethyl)pyridine","1201-30-5",{"$error":"#N/A"},"ClC1=CN=C(C(Cl)=C1Cl)C(Cl)(Cl)Cl;Clc1cnc(c(Cl)c1Cl)C(Cl)(Cl)Cl",false,"kemimarket;stoffident;norman;reach_annex_iii","YWSFDYUMEBEQNZ-UHFFFAOYSA-N","InChI=1S/C6HCl6N/c7-2-1-13-5(6(10,11)12)4(9)3(2)8/h1H","Clc1cnc(c(c1Cl)Cl)C(Cl)(Cl)Cl","YWSFDYUMEBEQNZ-UHFFFAOYSA-N","InChI=1S/C6HCl6N/c7-2-1-13-5(6(10,11)12)4(9)3(2)8/h1H","Clc1cnc(c(c1Cl)Cl)C(Cl)(Cl)Cl","C6H1Cl6N1",0,"296.824015302","297.831291754","319.813236382","314.85784086","295.81673885",355.837868218,4.061,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74116",{"$error":"#N/A"},"(20R)-5a-pregnane-3ß,20-diol",{"$error":"#N/A"},"516-53-0",{"$error":"#N/A"},"C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",false,"reach_annex_iii","YWYQTGBBEZQBGO-UHFFFAOYSA-N","InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3","OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(O)C)C)C","YWYQTGBBEZQBGO-XFHAOOBSSA-N","InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1","O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C","C21H36O2",0,"320.271530392","321.278806844","343.260751472","338.30535595","319.26425394",379.285383308,6.406,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72737",{"$error":"#N/A"},"(5a)-7,8-didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one","14-Hydroxycodeinone","508-54-3",{"$error":"#N/A"},"COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O",false,"reach_annex_iii","YYCRAERBSFHMPL-UHFFFAOYSA-N","InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3","COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)C=CC1=O)C","YYCRAERBSFHMPL-FSFXSCMFSA-N","InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1","COc1ccc2c3c1OC1[C@@]43CCN([C@H](C2)[C@]4(O)C=CC1=O)C","C18H19N1O4",0,"313.131408098","314.13868455","336.120629178","331.165233656","312.124131646",372.145261014,-0.143,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9786","9788","Benzeneacetic acid, 2-methoxy-4-(1-propenyl)phenyl ester","2-Methoxy-4-prop-1-enylphenyl Phenylacetate;;ISOEUGENYL PHENYLACETATE;2-methoxy-4-prop-1-enylphenyl phenylacetate;Isoeugenyl phenylacetate","120-24-1",{"$error":"#N/A"},"COC1=C(OC(=O)CC2=CC=CC=C2)C=CC(C=CC)=C1;COc1cc(C=CC)ccc1OC(=O)Cc2ccccc2",false,"eucosmetics;kemimarket;efsa","YYLCMLYMJHKLEJ-UHFFFAOYSA-N","InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3","CC=Cc1ccc(c(c1)OC)OC(=O)Cc1ccccc1","YYLCMLYMJHKLEJ-UHFFFAOYSA-N","InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3","CC=Cc1ccc(c(c1)OC)OC(=O)Cc1ccccc1","C18H18O3",0,"282.125594436","283.132870888","305.114815516","300.159419994","281.118317984",341.139447352,4.444,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"fragrance = 3","flavorant = 1; fragrance = 1; perfuming = 1","food_additive = 2; food_contact = 2; consumer_use = 1; flavor = 1; food_additive_ACToRUseDB = 1; fragrance = 1","ACToR Assays and Lists = 5; ACToR UseDB = 1"]
["140935","140936","2-(Nitromethylidene)-1,3-thiazolidine","Thiazolidine, 2-(nitromethylene)","94662-60-9","94662-61-0","[O-][N+](=O)C=C1NCCS1;[H]\\C(=C1\\NCCS1)N(=O)=O",false,"t3db","YYWCUEJKOWKCMM-UHFFFAOYSA-N","InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h1-3H2","[O-][N+](=O)CC1=NCCS1","YYWCUEJKOWKCMM-UHFFFAOYSA-N","InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h1-3H2","[O-][N+](=O)CC1=NCCS1","C4H6N2O2S1",0,"146.014998182","147.022274634","169.004219262","164.04882374","145.00772173",205.028851098,-0.0680000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18180",{"$error":"#N/A"},"Glyceryl tripropionate","Glycerol tripropionate;glycerol tripropionate;Tripropionin","139-45-7",{"$error":"#N/A"},"CCC(=O)OCC(COC(=O)CC)OC(=O)CC",false,"kemimarket;efsa;reach_annex_iii;cp_cat","YZWRNSARCRTXDS-UHFFFAOYSA-N","InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3","CCC(=O)OC(COC(=O)CC)COC(=O)CC","YZWRNSARCRTXDS-UHFFFAOYSA-N","InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3","CCC(=O)OC(COC(=O)CC)COC(=O)CC","C12H20O6",0,"260.12598836","261.133264812","283.11520944","278.159813918","259.118711908",319.139841276,1.099,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"flavorant = 1","flavorant = 1","food_additive = 2; flavor = 1; food_additive_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["50847",{"$error":"#N/A"},"isopropyl (diaminophosphoryl) carbamate",{"$error":"#N/A"},"298692-41-8",{"$error":"#N/A"},"CC(C)OC(=O)NP(N)(N)=O",false,"norman","ZARZBWDSUPTESR-UHFFFAOYSA-N","InChI=1S/C4H12N3O3P/c1-3(2)10-4(8)7-11(5,6)9/h3H,1-2H3,(H5,5,6,7,8,9)","CC(OC(=O)NP(=O)(N)N)C","ZARZBWDSUPTESR-UHFFFAOYSA-N","InChI=1S/C4H12N3O3P/c1-3(2)10-4(8)7-11(5,6)9/h3H,1-2H3,(H5,5,6,7,8,9)","CC(OC(=O)NP(=O)(N)N)C","C4H12N3O3P1",0,"181.061627764","182.068904216","204.050848844","199.095453322","180.054351312",240.07548068,-1.118,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4042",{"$error":"#N/A"},"Propyl (Z)-docos-13-enoate",{"$error":"#N/A"},"10507-48-9",{"$error":"#N/A"},"CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)OCCC",false,"reach_annex_iii","ZBCJNEVCBQAZRU-UHFFFAOYSA-N","InChI=1S/C25H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h11-12H,3-10,13-24H2,1-2H3","CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCC","ZBCJNEVCBQAZRU-QXMHVHEDSA-N","InChI=1S/C25H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h11-12H,3-10,13-24H2,1-2H3/b12-11-","CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCCC","C25H48O2",0,"380.365430776","381.372707228","403.354651856","398.399256334","379.358154324",439.379283692,11.57,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["135928","135929","4-benzyl-1-ethylpiperidine","4-Benzyl-1-ethylpiperidine","93803-30-6",{"$error":"#N/A"},"CCN1CCC(CC1)Cc2ccccc2;CCN1CCC(CC2=CC=CC=C2)CC1",false,"reach_annex_iii;kemimarket","ZBKWFCQXPPFOLJ-UHFFFAOYSA-N","InChI=1S/C14H21N/c1-2-15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3","CCN1CCC(CC1)Cc1ccccc1","ZBKWFCQXPPFOLJ-UHFFFAOYSA-N","InChI=1S/C14H21N/c1-2-15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3","CCN1CCC(CC1)Cc1ccccc1","C14H21N1",0,"203.167399682","204.174676134","226.156620762","221.20122524","202.16012323",262.181252598,3.303,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85337","85338","m-Phenolsulfonic acid","m-hydroxybenzenesulphonic acid","585-38-6",{"$error":"#N/A"},"OC1=CC=CC(=C1)S(O)(=O)=O;Oc1cccc(c1)[S](O)(=O)=O",false,"kemimarket;reach_annex_iii","ZCLXQTGLKVQKFD-UHFFFAOYSA-N","InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)","Oc1cccc(c1)S(=O)(=O)O","ZCLXQTGLKVQKFD-UHFFFAOYSA-N","InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)","Oc1cccc(c1)S(=O)(=O)O","C6H6O4S1",0,"173.998679402","175.005955854","196.987900482","192.03250496","172.99140295",233.012532318,0.21,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73701",{"$error":"#N/A"},"Adenosine 5'-(toluene-4-sulphonate)",{"$error":"#N/A"},"5135-30-8",{"$error":"#N/A"},"CCN(CC)CCCC(C)Nc1cc(N)nc2nc(cnc12)c3cc(OC)c(OC)c(OC)c3",false,"reach_annex_iii","ZCVKFRMARKXJAS-UHFFFAOYSA-N","InChI=1S/C25H36N6O3/c1-7-31(8-2)11-9-10-16(3)28-18-14-22(26)30-25-23(18)27-15-19(29-25)17-12-20(32-4)24(34-6)21(13-17)33-5/h12-16H,7-11H2,1-6H3,(H3,26,28,29,30)","CCN(CCCC(Nc1cc(N)nc2c1ncc(n2)c1cc(OC)c(c(c1)OC)OC)C)CC","ZCVKFRMARKXJAS-UHFFFAOYSA-N","InChI=1S/C25H36N6O3/c1-7-31(8-2)11-9-10-16(3)28-18-14-22(26)30-25-23(18)27-15-19(29-25)17-12-20(32-4)24(34-6)21(13-17)33-5/h12-16H,7-11H2,1-6H3,(H3,26,28,29,30)","CCN(CCCC(Nc1cc(N)nc2c1ncc(n2)c1cc(OC)c(c(c1)OC)OC)C)CC","C25H36N6O3",0,"468.284889072","469.292165524","491.274110152","486.31871463","467.27761262",527.298741988,2.859,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122112",{"$error":"#N/A"},"5H-Dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-3,5,17-triol, octadecahydro-17-(3-hydroxypropyl)-10,13-dimethyl-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-",{"$error":"#N/A"},"82543-18-8",{"$error":"#N/A"},"C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)CCCO",false,"norman","ZDMZCRYKODGNBZ-UHFFFAOYSA-N","InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3","OCCCC1(O)C2CC2C2C1(C)CCC1C2C2CC2C2(C1(C)CCC(C2)O)O","ZDMZCRYKODGNBZ-FQKVVJEISA-N","InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1","OCCC[C@]1(O)[C@H]2C[C@H]2[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H]2C[C@H]2[C@]2([C@]1(C)CC[C@@H](C2)O)O","C24H38O4",0,"390.277009696","391.284286148","413.266230776","408.310835254","389.269733244",449.290862612,2.735,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53100","53101","2,3,4-Tribromothiophene","2,3,4-tribromothiophene","3141-25-1",{"$error":"#N/A"},"BrC1=C(Br)C(Br)=CS1;Brc1scc(Br)c1Br",false,"kemimarket;reach_annex_iii","ZDXQFDMBZUQHOM-UHFFFAOYSA-N","InChI=1S/C4HBr3S/c5-2-1-8-4(7)3(2)6/h1H","Brc1c(Br)csc1Br","ZDXQFDMBZUQHOM-UHFFFAOYSA-N","InChI=1S/C4HBr3S/c5-2-1-8-4(7)3(2)6/h1H","Brc1c(Br)csc1Br","C4H1Br3S1",0,"317.734909462","318.742185914","340.724130542","335.76873502","316.72763301",376.748762378,3.388,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7469",{"$error":"#N/A"},"Ethchlorvynol",{"$error":"#N/A"},"113-18-8",{"$error":"#N/A"},"CCC(O)(C=CCl)C#C",false,"tox21sl","ZEHYJZXQEQOSON-UHFFFAOYSA-N","InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3","CCC(C#C)(C=CCl)O","ZEHYJZXQEQOSON-UHFFFAOYSA-N","InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3","CCC(C#C)(C=CCl)O","C7H9Cl1O1",0,"144.034192618","145.04146907","167.023413698","162.068018176","143.026916166",203.048045534,1.83,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 9; food = 2; dea_abuse_concern = 1; discontinued = 1; drug_ACToRUseDB = 1; sedative = 1","ACToR Assays and Lists = 10; ACToR UseDB = 1; Drugbank = 1"]
["56247","56248","8-Quinolinamine, 3,4-dimethyl-","8-amino-3,4-dimethylquinoline","3393-72-4",{"$error":"#N/A"},"CC1=CN=C2C(N)=CC=CC2=C1C;Cc1cnc2c(N)cccc2c1C",false,"kemimarket;reach_annex_iii","ZFENFGROVBOJMF-UHFFFAOYSA-N","InChI=1S/C11H12N2/c1-7-6-13-11-9(8(7)2)4-3-5-10(11)12/h3-6H,12H2,1-2H3","Cc1cnc2c(c1C)cccc2N","ZFENFGROVBOJMF-UHFFFAOYSA-N","InChI=1S/C11H12N2/c1-7-6-13-11-9(8(7)2)4-3-5-10(11)12/h3-6H,12H2,1-2H3","Cc1cnc2c(c1C)cccc2N","C11H12N2",0,"172.100048404","173.107324856","195.089269484","190.133873962","171.092771952",231.11390132,1.971,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["19942",{"$error":"#N/A"},"undec-9-enal","9-UNDECENAL;Undec-9-enal.;Undec-9-enal","143-14-6",{"$error":"#N/A"},"C/C=C/CCCCCCCC=O",false,"norman;cosing;reach_annex_iii;cp_cat","ZFMUIJVOIVHGCF-UHFFFAOYSA-N","InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,11H,4-10H2,1H3","O=CCCCCCCCC=CC","ZFMUIJVOIVHGCF-NSCUHMNNSA-N","InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,11H,4-10H2,1H3/b3-2+","O=CCCCCCCC/C=C/C","C11H20O1",0,"168.15141526","169.158691712","191.14063634","186.185240818","167.144138808",227.165268176,4.728,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40298",{"$error":"#N/A"},"5-phenylpentan-2-ol",{"$error":"#N/A"},"2344-71-0",{"$error":"#N/A"},"CC(O)CCCc1ccccc1",false,"reach_annex_iii","ZFVFQRLBTBBQSK-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3","CC(CCCc1ccccc1)O","ZFVFQRLBTBBQSK-UHFFFAOYSA-N","InChI=1S/C11H16O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3","CC(CCCc1ccccc1)O","C11H16O1",0,"164.120115132","165.127391584","187.109336212","182.15394069","163.11283868",223.133968048,2.756,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85442",{"$error":"#N/A"},"Methyl N-L-seryl-L-tryptophanate",{"$error":"#N/A"},"58537-76-1",{"$error":"#N/A"},"COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO",false,"reach_annex_iii","ZGPGEVLZOGOVND-UHFFFAOYSA-N","InChI=1S/C15H19N3O4/c1-22-15(21)13(18-14(20)11(16)8-19)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7,11,13,17,19H,6,8,16H2,1H3,(H,18,20)","OCC(C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)N","ZGPGEVLZOGOVND-UHFFFAOYSA-N","InChI=1S/C15H19N3O4/c1-22-15(21)13(18-14(20)11(16)8-19)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7,11,13,17,19H,6,8,16H2,1H3,(H,18,20)","OCC(C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)N","C15H19N3O4",0,"305.137556118","306.14483257","328.126777198","323.171381676","304.130279666",364.151409034,-0.218,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37738",{"$error":"#N/A"},"Tetrahydrothiopyran-3-ol",{"$error":"#N/A"},"22072-19-1",{"$error":"#N/A"},"OC1CCCSC1",false,"reach_annex_iii","ZHHOMIAGFRSWCU-UHFFFAOYSA-N","InChI=1S/C5H10OS/c6-5-2-1-3-7-4-5/h5-6H,1-4H2","OC1CCCSC1","ZHHOMIAGFRSWCU-UHFFFAOYSA-N","InChI=1S/C5H10OS/c6-5-2-1-3-7-4-5/h5-6H,1-4H2","OC1CCCSC1","C5H10O1S1",0,"118.04523567","119.052512122","141.03445675","136.079061228","117.037959218",177.059088586,1.015,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123029",{"$error":"#N/A"},"p-[[p-[ethyl(2-hydroxyethyl)amino]phenyl]azo]benzenesulphonamide",{"$error":"#N/A"},"83592-03-4",{"$error":"#N/A"},"CCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2)[S](N)(=O)=O",false,"reach_annex_iii","ZIBVZNAFNFSEKY-UHFFFAOYSA-N","InChI=1S/C16H20N4O3S/c1-2-20(11-12-21)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)24(17,22)23/h3-10,21H,2,11-12H2,1H3,(H2,17,22,23)","OCCN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)N)CC","ZIBVZNAFNFSEKY-UHFFFAOYSA-N","InChI=1S/C16H20N4O3S/c1-2-20(11-12-21)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)24(17,22)23/h3-10,21H,2,11-12H2,1H3,(H2,17,22,23)","OCCN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)N)CC","C16H20N4O3S1",0,"348.12561127","349.132887722","371.11483235","366.159436828","347.118334818",407.139464186,2.522,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62817",{"$error":"#N/A"},"N,N(Or N,N')-dioctylpropane-1,3-diamine","N,N(or N,N')-dioctylpropane-1,3-diamine","38886-11-2",{"$error":"#N/A"},"CCCCCCCCN(CCCN)CCCCCCCC",false,"kemimarket","ZINLVDIYZWIFLG-UHFFFAOYSA-N","InChI=1S/C19H42N2/c1-3-5-7-9-11-13-17-21(19-15-16-20)18-14-12-10-8-6-4-2/h3-20H2,1-2H3","CCCCCCCCN(CCCCCCCC)CCCN","ZINLVDIYZWIFLG-UHFFFAOYSA-N","InChI=1S/C19H42N2/c1-3-5-7-9-11-13-17-21(19-15-16-20)18-14-12-10-8-6-4-2/h3-20H2,1-2H3","CCCCCCCCN(CCCCCCCC)CCCN","C19H42N2",0,"298.334799364","299.342075816","321.324020444","316.368624922","297.327522912",357.34865228,6.897,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78111","78112","Agidol AF-2","[[(2-aminoethyl)amino]methyl]phenol","53894-28-3",{"$error":"#N/A"},"NCCNCC1=CC=CC=C1O;NCCNCc1ccccc1O",false,"kemimarket;reach_annex_iii","ZJSCDDIGFJQVAC-UHFFFAOYSA-N","InChI=1S/C9H14N2O/c10-5-6-11-7-8-3-1-2-4-9(8)12/h1-4,11-12H,5-7,10H2","NCCNCc1ccccc1O","ZJSCDDIGFJQVAC-UHFFFAOYSA-N","InChI=1S/C9H14N2O/c10-5-6-11-7-8-3-1-2-4-9(8)12/h1-4,11-12H,5-7,10H2","NCCNCc1ccccc1O","C9H14N2O1",0,"166.110613088","167.11788954","189.099834168","184.144438646","165.103336636",225.124466004,0.781,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144533",{"$error":"#N/A"},"Degradation-Product",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CC1CC(C)(C)c2cc(C(C)=O)c(cc2C1(C)C)C(O)=O",false,"norman","ZJYRQFMLSHFHRD-UHFFFAOYSA-N","InChI=1S/C18H24O3/c1-10-9-17(3,4)14-7-12(11(2)19)13(16(20)21)8-15(14)18(10,5)6/h7-8,10H,9H2,1-6H3,(H,20,21)","CC(=O)c1cc2c(cc1C(=O)O)C(C)(C)C(CC2(C)C)C","ZJYRQFMLSHFHRD-UHFFFAOYSA-N","InChI=1S/C18H24O3/c1-10-9-17(3,4)14-7-12(11(2)19)13(16(20)21)8-15(14)18(10,5)6/h7-8,10H,9H2,1-6H3,(H,20,21)","CC(=O)c1cc2c(cc1C(=O)O)C(C)(C)C(CC2(C)C)C","C18H24O3",0,"288.172544628","289.17982108","311.161765708","306.206370186","287.165268176",347.186397544,5.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29389",{"$error":"#N/A"},"phenyl N,N-dimethylphosphorodiamidate",{"$error":"#N/A"},"1754-58-1",{"$error":"#N/A"},"CN[P](=O)(NC)Oc1ccccc1",false,"cp_cat","ZKIBFASDNPOJFP-UHFFFAOYSA-N","InChI=1S/C8H13N2O2P/c1-9-13(11,10-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11)","CNP(=O)(Oc1ccccc1)NC","ZKIBFASDNPOJFP-UHFFFAOYSA-N","InChI=1S/C8H13N2O2P/c1-9-13(11,10-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11)","CNP(=O)(Oc1ccccc1)NC","C8H13N2O2P1",0,"200.071464166","201.078740618","223.060685246","218.105289724","199.064187714",259.085317082,0.835,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"pesticide = 2; pesticide_ACToRUseDB = 1","ACToR Assays and Lists = 2; ACToR UseDB = 1"]
["2437",{"$error":"#N/A"},"Disodium 4,10-dibromodibenzo[def,mno]chrysene-6,12-diyl bis(sulphate)",{"$error":"#N/A"},"10290-03-6",{"$error":"#N/A"},"[Na+].[Na+].[O-][S](=O)(=O)Oc1c2cccc3c(Br)cc4c(O[S]([O-])(=O)=O)c5cccc6c(Br)cc1c(c56)c4c23",false,"reach_annex_iii","ZLLVXGKJRSLNKM-UHFFFAOYSA-N","InChI=1S/C22H10Br2O8S2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(31-33(25,26)27)13-8-16(24)10-4-2-6-12(18(10)20(13)19)22(14)32-34(28,29)30/h1-8H,(H,25,26,27)(H,28,29,30)","Brc1cc2c(OS(=O)(=O)O)c3cccc4c3c3c2c2c1cccc2c(c3cc4Br)OS(=O)(=O)O","ZLLVXGKJRSLNKM-UHFFFAOYSA-N","InChI=1S/C22H10Br2O8S2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(31-33(25,26)27)13-8-16(24)10-4-2-6-12(18(10)20(13)19)22(14)32-34(28,29)30/h1-8H,(H,25,26,27)(H,28,29,30)","Brc1cc2c(OS(=O)(=O)O)c3cccc4c3c3c2c2c1cccc2c(c3cc4Br)OS(=O)(=O)O","C22H10Br2O8S2",0,"623.81838454","624.825660992","646.80760562","641.852210098","622.811108088",682.832237456,4.096,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["38091","38092","bis(dodecylthio)dioctylstannane","Bis(dodecylthio)dioctylstannane","22205-30-7",{"$error":"#N/A"},"CCCCCCCCCCCC[S]|[Sn](|[S]CCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC;CCCCCCCCCCCCS[Sn](CCCCCCCC)(CCCCCCCC)SCCCCCCCCCCCC",false,"cp_cat;kemimarket","ZLQKLRJBHMDQPD-UHFFFAOYSA-L","InChI=1S/2C12H26S.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-5-7-8-6-4-2;/h2*13H,2-12H2,1H3;2*1,3-8H2,2H3;/q;;;;+2/p-2","CCCCCCCC[Sn](SCCCCCCCCCCCC)(SCCCCCCCCCCCC)CCCCCCCC","ZLQKLRJBHMDQPD-UHFFFAOYSA-L","InChI=1S/2C12H26S.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-5-7-8-6-4-2;/h2*13H,2-12H2,1H3;2*1,3-8H2,2H3;/q;;;;+2/p-2","CCCCCCCC[Sn](SCCCCCCCCCCCC)(SCCCCCCCCCCCC)CCCCCCCC","C40H84S2Sn1",0,"748.503638848","749.5109153","771.492859928","766.537464406","747.496362396",807.517491764,21.418," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 2; plastics = 1; rubber = 1","SPIN NACE = 2"]
["44970","44971;44972","2-(2H-Benzotriazol-2-yl)-4,6-bis(1,1-dimethylpropyl)phenol","2-(2H-benzotriazol-2-yl)-4,6-ditertpentylphenol;2-(2-HYDROXY-3,5-DI-TERT- AMYLPHENYL)BENZOTRIAZOLE;2-(2H-benzotriazol-2-yl)-4,6-ditertpentylphenol (UV-328);Phenol, 2-(2H-benzotriazol-2-yl)-4,6-bis(1,1-dimet","25973-55-1",{"$error":"#N/A"},"CCC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C(=C1)C(C)(C)CC;CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)-n1nc2ccccc2n1;CCC(C)(C)c1cc(n2nc3ccccc3n2)c(O)c(c1)C(C)(C)CC",false,"kemimarket;mzclouddb;normanct15;stoffident;tox21sl;norman;echa;cp_cat;oecd_hpv","ZMWRRFHBXARRRT-UHFFFAOYSA-N","InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3","CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C","ZMWRRFHBXARRRT-UHFFFAOYSA-N","InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3","CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C","C22H29N3O1",0,"351.231062578","352.23833903","374.220283658","369.264888136","350.223786126",410.244915494,8.351,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"UV absorber = 4","fragrance = 1; light stabilizer = 1; light stabilizers / uv absorber = 1; uv absorber = 1","manufacturing = 27; paint = 20; building_material = 12; plastics = 10; consumer_use = 6; automotive_care = 5; furniture = 5; inert_ingredient = 5; metals = 5; pesticide = 5; adhesive = 4; volatile_organic = 4; filler = 3; machines = 3; surface_treatment = 3; chemical = 2; construction = 2; flooring = 2; food_contact = 2; photographic = 2; printing = 2; rubber = 2; textile = 2; walls = 2; wood = 2; binding = 1; building_construction = 1; child_use = 1; cleaning_washing = 1; export = 1; fluid_property_modulator = 1; fragrance = 1; industrial = 1; industrial_manufacturing_ACToRUseDB = 1; inert_ACToRUseDB = 1; ink = 1; insulation = 1; leather = 1; raw_material = 1; stabilizer = 1; uv_stabilizer = 1; water_based = 1","SPIN detpcat = 24; SPIN Industrial sector = 22; SPIN NACE = 17; EPA Chemical Data Reporting Rule (CDR 2012) - General use = 9; ACToR Assays and Lists = 8; SPIN UC62 = 7; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 3; ACToR UseDB = 2; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 2; EPA Inventory Update Reporting Modifications Rule (IUR 2006) = 1; KemI = 1; Retail Product Categories/Walmart = 1"]
["81787",{"$error":"#N/A"},"(3ß,5ß)-3,5,14,19-tetrahydroxycard-20(22)-enolide",{"$error":"#N/A"},"560-54-3",{"$error":"#N/A"},"C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C5=CC(=O)OC5",false,"reach_annex_iii","ZNDMLUUNNNHNKC-UHFFFAOYSA-N","InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3","OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)O","ZNDMLUUNNNHNKC-HZXDTFASSA-N","InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1","OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O","C23H34O6",0,"406.235538808","407.24281526","429.224759888","424.269364366","405.228262356",465.249391724,1.439,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102090",{"$error":"#N/A"},"1-Cyclohexylethyl 2-butenoate.","1-cyclohexylethyl 2-butenoate;CYCLOHEXYLETHYL CROTONATE;2-Butenoic acid, 1-cyclohexylethyl ester","68039-69-0",{"$error":"#N/A"},"C/C=C/C(=O)OC(C)C1CCCCC1",false,"norman;cosing;reach_annex_iii;cp_cat","ZNPGEERBEOWCEF-UHFFFAOYSA-N","InChI=1S/C12H20O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3","CC=CC(=O)OC(C1CCCCC1)C","ZNPGEERBEOWCEF-XVNBXDOJSA-N","InChI=1S/C12H20O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+","C/C=C/C(=O)OC(C1CCCCC1)C","C12H20O2",0,"196.14632988","197.153606332","219.13555096","214.180155438","195.139053428",255.160182796,3.962,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["85296","85297","Benzenamine, 4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl)-","4,4'-cyclohexylidenebis[N,N-bis(p-tolyl)aniline]","58473-78-2",{"$error":"#N/A"},"CC1=CC=C(C=C1)N(C1=CC=C(C)C=C1)C1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(C=C1)N(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1;Cc1ccc(cc1)N(c2ccc(C)cc2)c3ccc(cc3)C4(CCCCC4)c5ccc(cc5)N(c6ccc(C)cc6)c7ccc(C)cc7",false,"kemimarket;reach_annex_iii","ZOKIJILZFXPFTO-UHFFFAOYSA-N","InChI=1S/C46H46N2/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43/h8-31H,5-7,32-33H2,1-4H3","Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C1(CCCCC1)c1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C","ZOKIJILZFXPFTO-UHFFFAOYSA-N","InChI=1S/C46H46N2/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43/h8-31H,5-7,32-33H2,1-4H3","Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C1(CCCCC1)c1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C","C46H46N2",0,"626.366099492","627.373375944","649.355320572","644.39992505","625.35882304",685.379952408,15.131,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138205","138206","4-(2-(4-Carboxyphenoxy)ethoxy)-3-chlorobenzoic acid","4-[2-(4-carboxyphenoxy)ethoxy]-3-chlorobenzoic acid","94023-72-0",{"$error":"#N/A"},"OC(=O)C1=CC=C(OCCOC2=C(Cl)C=C(C=C2)C(O)=O)C=C1;OC(=O)c1ccc(OCCOc2ccc(cc2Cl)C(O)=O)cc1",false,"kemimarket;reach_annex_iii","ZOTIAGGMDTXJIW-UHFFFAOYSA-N","InChI=1S/C16H13ClO6/c17-13-9-11(16(20)21)3-6-14(13)23-8-7-22-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8H2,(H,18,19)(H,20,21)","OC(=O)c1ccc(cc1)OCCOc1ccc(cc1Cl)C(=O)O","ZOTIAGGMDTXJIW-UHFFFAOYSA-N","InChI=1S/C16H13ClO6/c17-13-9-11(16(20)21)3-6-14(13)23-8-7-22-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8H2,(H,18,19)(H,20,21)","OC(=O)c1ccc(cc1)OCCOc1ccc(cc1Cl)C(=O)O","C16H13Cl1O6",0,"336.040065846","337.047342298","359.029286926","354.073891404","335.032789394",395.053918762,3.516,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8609",{"$error":"#N/A"},"8-hydroxynaphthalenesulphonic acid",{"$error":"#N/A"},"117-22-6",{"$error":"#N/A"},"Oc1cccc2cccc(c12)[S](O)(=O)=O",false,"cp_cat","ZPLBZGGKAUXTRT-UHFFFAOYSA-N","InChI=1S/C10H8O4S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6,11H,(H,12,13,14)","Oc1cccc2c1c(ccc2)S(=O)(=O)O","ZPLBZGGKAUXTRT-UHFFFAOYSA-N","InChI=1S/C10H8O4S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6,11H,(H,12,13,14)","Oc1cccc2c1c(ccc2)S(=O)(=O)O","C10H8O4S1",0,"224.014329466","225.021605918","247.003550546","242.048155024","223.007053014",283.028182382,1.476,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"colorant = 2","colorant = 2","colorant = 1; colorant_ACToRUseDB = 1","ACToR Assays and Lists = 1; ACToR UseDB = 1"]
["8928","8929;8930;8931;8932","Phenyl salicylate","phenyl salicylate;PHENYL SALICYLATE","118-55-8",{"$error":"#N/A"},"C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2;OC1=C(C=CC=C1)C(=O)OC1=CC=CC=C1;OC1=CC=CC=C1C(=O)OC1=CC=CC=C1;Oc1ccccc1C(=O)Oc1ccccc1;Oc1ccccc1C(=O)Oc2ccccc2",false,"efsa;eucosmetics;kemimarket;stoffident;tox21sl;toxcast;t3db;norman;cosing;reach_annex_iii;cp_cat;tedx2","ZQBAKBUEJOMQEX-UHFFFAOYSA-N","InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H","O=C(c1ccccc1O)Oc1ccccc1","ZQBAKBUEJOMQEX-UHFFFAOYSA-N","InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H","O=C(c1ccccc1O)Oc1ccccc1","C13H10O3",0,"214.06299418","215.070270632","237.05221526","232.096819738","213.055717728",273.076847096,3.547,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"UV absorber = 42","antimicrobial = 6; denaturant = 6; flavorant = 6; fragrance = 6; light stabilizer = 6; perfuming = 6; uv absorber = 6","food_additive = 14; food_contact = 14; consumer_use = 7; flavor = 7; food_additive_ACToRUseDB = 7; fragrance = 7","ACToR Assays and Lists = 35; ACToR UseDB = 7"]
["85574","85575","3-Hydroxy-p-toluic acid","3-hydroxy-p-toluic acid","586-30-1",{"$error":"#N/A"},"CC1=C(O)C=C(C=C1)C(O)=O;Cc1ccc(cc1O)C(O)=O",false,"kemimarket;reach_annex_iii","ZQLCWPXBHUALQC-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)","OC(=O)c1ccc(c(c1)O)C","ZQLCWPXBHUALQC-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)","OC(=O)c1ccc(c(c1)O)C","C8H8O3",0,"152.047344116","153.054620568","175.036565196","170.081169674","151.040067664",211.061197032,1.457,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89380",{"$error":"#N/A"},"2-Nitromethylene-azepane",{"$error":"#N/A"},"61018-99-3",{"$error":"#N/A"},"[O-][N+](=O)\\C=C1\\CCCCCN1",false,"t3db","ZRJUBUMHEGDDAV-UHFFFAOYSA-N","InChI=1S/C7H12N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h1-6H2","[O-][N+](=O)CC1=NCCCCC1","ZRJUBUMHEGDDAV-UHFFFAOYSA-N","InChI=1S/C7H12N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h1-6H2","[O-][N+](=O)CC1=NCCCCC1","C7H12N2O2",0,"156.089877644","157.097154096","179.079098724","174.123703202","155.082601192",215.10373056,0.385,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138467",{"$error":"#N/A"},"1-[2-(2-hydroxyethoxy)ethoxy]octadecan-2-ol",{"$error":"#N/A"},"94087-91-9",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCC(O)COCCOCCO",false,"reach_annex_iii","ZRPMKCRNMKWTGW-UHFFFAOYSA-N","InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)21-26-20-19-25-18-17-23/h22-24H,2-21H2,1H3","CCCCCCCCCCCCCCCCC(COCCOCCO)O","ZRPMKCRNMKWTGW-UHFFFAOYSA-N","InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)21-26-20-19-25-18-17-23/h22-24H,2-21H2,1H3","CCCCCCCCCCCCCCCCC(COCCOCCO)O","C22H46O4",0,"374.339609952","375.346886404","397.328831032","392.37343551","373.3323335",433.353462868,7.196,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102990",{"$error":"#N/A"},"N-[2-[(2-hydroxyethyl)amino]ethyl]isooctadecanamide hydroxyacetate",{"$error":"#N/A"},"68189-10-6",{"$error":"#N/A"},"CC(C)CCCCCCCCCCCCCCC(=O)NCCNCCO.CC(O)=O",true,"reach_annex_iii","ZSNDZDQBWDNNSH-UHFFFAOYSA-N","InChI=1S/C22H46N2O2/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)24-18-17-23-19-20-25/h21,23,25H,3-20H2,1-2H3,(H,24,26)","OCCNCCNC(=O)CCCCCCCCCCCCCCC(C)C","ZSNDZDQBWDNNSH-UHFFFAOYSA-N","InChI=1S/C22H46N2O2/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)24-18-17-23-19-20-25/h21,23,25H,3-20H2,1-2H3,(H,24,26)","OCCNCCNC(=O)CCCCCCCCCCCCCCC(C)C","C22H46N2O2",0,"370.355928732","371.363205184","393.345149812","388.38975429","369.34865228",429.369781648,7.342,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["37151","73519","Carbamic acid, cyano-, methyl ester","Methyl cyanocarbamate;Sodium methyl cyanocarbamate","21729-98-6","51234-98-1","COC(=O)NC#N;[Na+].COC(=O)NC#N",false,"kemimarket;reach_annex_iii","ZSYJMXLJNPEAGP-UHFFFAOYSA-N","InChI=1S/C3H4N2O2/c1-7-3(6)5-2-4/h1H3,(H,5,6)","COC(=O)NC#N","ZSYJMXLJNPEAGP-UHFFFAOYSA-N","InChI=1S/C3H4N2O2/c1-7-3(6)5-2-4/h1H3,(H,5,6)","COC(=O)NC#N","C3H4N2O2",0,"100.027277388","101.03455384","123.016498468","118.061102946","99.020000936",159.041130304,-0.323,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73066","129724;129725","homatropine hydrobromide","Homatropine hydrobromide;Temocillin;Homatropine;dl-Homatropine","51-56-9","87-00-3","Br.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1;CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(c3ccccc3)O;CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1",false,"kemimarket;norman;normanct15;stoffident","ZTVIKZXZYLEVOL-UHFFFAOYSA-N","InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3","OC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C","ZTVIKZXZYLEVOL-MCOXGKPRSA-N","InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?","OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C","C16H21N1O3",0,"275.152143542","276.159419994","298.141364622","293.1859691","274.14486709",334.165996458,1.755,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"drug = 2; drug_ACToRUseDB = 2; orphan = 1","ACToR Assays and Lists = 2; ACToR UseDB = 2"]
["130758",{"$error":"#N/A"},"Ethanol, 2,2-[[(methyl-1H-benzotriazol-1-yl)methyl]imino]bis-",{"$error":"#N/A"},"88477-37-6",{"$error":"#N/A"},"Cc1cccc2n(CN(CCO)CCO)nnc12",false,"cp_cat","ZUHDIDYOAZNPBV-UHFFFAOYSA-N","InChI=1S/C12H18N4O2/c1-10-3-2-4-11-12(10)13-14-16(11)9-15(5-7-17)6-8-18/h2-4,17-18H,5-9H2,1H3","OCCN(Cn1nnc2c1cccc2C)CCO","ZUHDIDYOAZNPBV-UHFFFAOYSA-N","InChI=1S/C12H18N4O2/c1-10-3-2-4-11-12(10)13-14-16(11)9-15(5-7-17)6-8-18/h2-4,17-18H,5-9H2,1H3","OCCN(Cn1nnc2c1cccc2C)CCO","C12H18N4O2",0,"250.142975856","251.150252308","273.132196936","268.176801414","249.135699404",309.156828772,-0.198,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"manufacturing = 5; metals = 4; lubricant = 2; chemical = 1; cooling_agent = 1; industrial_manufacturing_ACToRUseDB = 1; machines = 1; surface_treatment = 1","SPIN NACE = 3; SPIN detpcat = 2; ACToR UseDB = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Functional use = 1; EPA Chemical Data Reporting Rule (CDR 2012) - Industrial sector use = 1; SPIN Industrial sector = 1; SPIN UC62 = 1"]
["60543",{"$error":"#N/A"},"Tramadol met 11 -359","Tramadol met 7 -295;Tramadol met 8 -297;Tramadol met 26 -586;Tramadol met 9 -329;Tramadol met 24 -568;Tramadol met 20 -496;Tramadol met 14 -437;Tramadol met 18 -455;Tramadol met 16 -439;Tramadol met 27 -615;Tramadol met 22 -519;Tramadol met 10 -343;Tramadol met 25 -569;Tramadol met 21 -497;Tramadol met 15 -438;Tramadol met 17 -440;Tramadol met 29 -618;Tramadol met 28 -616;Tramadol met 23 -520;Tramadol met 19 -456;Tramadol TP 32;Tramadol TP 30;Tramadol TP 31","371977-05-8",{"$error":"#N/A"},"C1(C(CN(C)C)CC(O)CC1)(OS(=O)(O)=O)c2cc(OC)ccc2",false,"norman","ZUQFIVPXAMERNL-UHFFFAOYSA-N","InChI=1S/C16H25NO6S/c1-17(2)11-13-9-14(18)7-8-16(13,23-24(19,20)21)12-5-4-6-15(10-12)22-3/h4-6,10,13-14,18H,7-9,11H2,1-3H3,(H,19,20,21)","COc1cccc(c1)C1(CCC(CC1CN(C)C)O)OS(=O)(=O)O","ZUQFIVPXAMERNL-UHFFFAOYSA-N","InChI=1S/C16H25NO6S/c1-17(2)11-13-9-14(18)7-8-16(13,23-24(19,20)21)12-5-4-6-15(10-12)22-3/h4-6,10,13-14,18H,7-9,11H2,1-3H3,(H,19,20,21)","COc1cccc(c1)C1(CCC(CC1CN(C)C)O)OS(=O)(=O)O","C16H25N1O6S1",0,"359.14025826","360.147534712","382.12947934","377.174083818","358.132981808",418.154111176,-0.104,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67910","67911","Benzaldehyde, 4-(phenylmethoxy)-","4-benzyloxybenzaldehyde","4397-53-9",{"$error":"#N/A"},"O=CC1=CC=C(OCC2=CC=CC=C2)C=C1;O=Cc1ccc(OCc2ccccc2)cc1",false,"kemimarket;reach_annex_iii","ZVTWZSXLLMNMQC-UHFFFAOYSA-N","InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2","O=Cc1ccc(cc1)OCc1ccccc1","ZVTWZSXLLMNMQC-UHFFFAOYSA-N","InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2","O=Cc1ccc(cc1)OCc1ccccc1","C14H12O2",0,"212.083729624","213.091006076","235.072950704","230.117555182","211.076453172",271.09758254,3.343,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113894",{"$error":"#N/A"},"p-(difluoromethoxy)benzaldehyde",{"$error":"#N/A"},"73960-07-3",{"$error":"#N/A"},"FC(F)Oc1ccc(C=O)cc1",false,"reach_annex_iii","ZWCXOJYJJINQGU-UHFFFAOYSA-N","InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-5,8H","O=Cc1ccc(cc1)OC(F)F","ZWCXOJYJJINQGU-UHFFFAOYSA-N","InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-5,8H","O=Cc1ccc(cc1)OC(F)F","C8H6F2O2",0,"172.033585832","173.040862284","195.022806912","190.06741139","171.02630938",231.047438748,2.347,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90393",{"$error":"#N/A"},"2,3-Dichloro-1-propanol","2,3-dichloropropan-1-ol","616-23-9",{"$error":"#N/A"},"OCC(Cl)CCl",false,"iris;kemimarket;tox21sl;reach_annex_iii;cp_cat","ZXCYIJGIGSDJQQ-UHFFFAOYSA-N","InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2","OCC(CCl)Cl","ZXCYIJGIGSDJQQ-UHFFFAOYSA-N","InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2","OCC(CCl)Cl","C3H6Cl2O1",0,"127.979570232","128.986846684","150.968791312","146.01339579","126.97229378",186.993423148,0.905,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139118",{"$error":"#N/A"},"N-[[1-(cyclohex-1-en-1-ylmethyl)-2-pyrrolidinyl]methyl]-2,3-dihydro-7-(N-methylsulphamoyl)-1,4-benzodioxin-5-carboxamide",{"$error":"#N/A"},"94134-92-6",{"$error":"#N/A"},"CN[S](=O)(=O)c1cc2OCCOc2c(c1)C(=O)NCC3CCCN3CC4=CCCCC4",false,"reach_annex_iii","ZXLRNUMFQGIXKA-UHFFFAOYSA-N","InChI=1S/C22H31N3O5S/c1-23-31(27,28)18-12-19(21-20(13-18)29-10-11-30-21)22(26)24-14-17-8-5-9-25(17)15-16-6-3-2-4-7-16/h6,12-13,17,23H,2-5,7-11,14-15H2,1H3,(H,24,26)","CNS(=O)(=O)c1cc2OCCOc2c(c1)C(=O)NCC1CCCN1CC1=CCCCC1","ZXLRNUMFQGIXKA-UHFFFAOYSA-N","InChI=1S/C22H31N3O5S/c1-23-31(27,28)18-12-19(21-20(13-18)29-10-11-30-21)22(26)24-14-17-8-5-9-25(17)15-16-6-3-2-4-7-16/h6,12-13,17,23H,2-5,7-11,14-15H2,1H3,(H,24,26)","CNS(=O)(=O)c1cc2OCCOc2c(c1)C(=O)NCC1CCCN1CC1=CCCCC1","C22H31N3O5S1",0,"449.198441852","450.205718304","472.187662932","467.23226741","448.1911654",508.212294768,1.602,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["40633",{"$error":"#N/A"},"Ethane, 1,1,1-trichloro-2-fluoro-",{"$error":"#N/A"},"2366-36-1",{"$error":"#N/A"},"FCC(Cl)(Cl)Cl",false,"cp_cat","ZXUJWPHOPHHZLR-UHFFFAOYSA-N","InChI=1S/C2H2Cl3F/c3-2(4,5)1-6/h1H2","FCC(Cl)(Cl)Cl","ZXUJWPHOPHHZLR-UHFFFAOYSA-N","InChI=1S/C2H2Cl3F/c3-2(4,5)1-6/h1H2","FCC(Cl)(Cl)Cl","C2H2Cl3F1",0,"149.920611394","150.927887846","172.909832474","167.954436952","148.913334942",208.93446431,2.674,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8953","38419;38420;38421","Etryptamine acetate","Etryptamine;Alpha-ethyltryptamine","118-68-3","2235-90-7","CCC(N)Cc1c[nH]c2ccccc12.CC(O)=O;CCC(N)CC1=CNC2=CC=CC=C12;CCC(N)Cc1c[nH]c2ccccc12",true,"reach_annex_iii;mzclouddb;stoffident;norman;cp_cat","ZXUMUPVQYAFTLF-UHFFFAOYSA-N","InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3","CCC(Cc1c[nH]c2c1cccc2)N","ZXUMUPVQYAFTLF-UHFFFAOYSA-N","InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3","CCC(Cc1c[nH]c2c1cccc2)N","C12H16N2",0,"188.131348532","189.138624984","211.120569612","206.16517409","187.12407208",247.145201448,2.228,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["84339",{"$error":"#N/A"},"Acetic acid, chlorooxo-, methyl ester","Methyl chloroglyoxylate","5781-53-3",{"$error":"#N/A"},"COC(=O)C(Cl)=O",false,"kemimarket;reach_annex_iii","ZXUQEPZWVQIOJE-UHFFFAOYSA-N","InChI=1S/C3H3ClO3/c1-7-3(6)2(4)5/h1H3","COC(=O)C(=O)Cl","ZXUQEPZWVQIOJE-UHFFFAOYSA-N","InChI=1S/C3H3ClO3/c1-7-3(6)2(4)5/h1H3","COC(=O)C(=O)Cl","C3H3Cl1O3",0,"121.977071666","122.984348118","144.966292746","140.010897224","120.969795214",180.990924582,0.291,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["49419",{"$error":"#N/A"},"(Z)-N-(3-aminopropyl)-N'-9-octadecenylpropane-1,3-diamine",{"$error":"#N/A"},"28872-01-7",{"$error":"#N/A"},"CCCCCCCC\\C=C/CCCCCCCCNCCCNCCCN",false,"reach_annex_iii","ZXUXEWRICDHNKF-UHFFFAOYSA-N","InChI=1S/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-23-19-24-27-22-18-20-25/h9-10,26-27H,2-8,11-25H2,1H3","CCCCCCCCC=CCCCCCCCCNCCCNCCCN","ZXUXEWRICDHNKF-KTKRTIGZSA-N","InChI=1S/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-23-19-24-27-22-18-20-25/h9-10,26-27H,2-8,11-25H2,1H3/b10-9-","CCCCCCCC/C=C\\CCCCCCCCNCCCNCCCN","C24H51N3",0,"381.408298662","382.415575114","404.397519742","399.44212422","380.40102221",440.422151578,8.178,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55507","55508;55509;95592;95593","zomepirac","Zomepirac;Sodium zomepirac;Sodium 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate;sodium 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate","33369-31-2","64092-48-4","Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1;CN1C(CC(O)=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1;Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2;[Na+].CN1C(CC([O-])=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1;[Na+].Cn1c(CC([O-])=O)cc(C)c1C(=O)c2ccc(Cl)cc2",false,"norman;kemimarket;stoffident;reach_annex_iii;cp_cat;tox21sl","ZXVNMYWKKDOREA-UHFFFAOYSA-N","InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)","OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C","ZXVNMYWKKDOREA-UHFFFAOYSA-N","InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)","OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C","C15H14Cl1N1O3",0,"291.066221028","292.07349748","314.055442108","309.100046586","290.058944576",350.080073944,2.93,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39853","50762;77210;77211;77212;97340","Sodium 4,6-dinitro-o-cresolate","sodium 4,6-dinitro-o-cresolate;Ammonium 4,6-dinitro-o-tolyl oxide;2-Methyl-4,6-dinitrophenol;4,6-Dinitro-o-cresol;2-methyl-4,6-dinitro-phenol;DNOC;lead(2+) 4,6-dinitro-o-cresolate","2312-76-7","2980-64-5;534-52-1;65121-76-8","[Na+].Cc1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O;[NH4+].Cc1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O;CC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O;CC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O;Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O;[Pb++].Cc1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O.Cc2cc(cc(c2[O-])[N+]([O-])=O)[N+]([O-])=O",false,"reach_annex_iii;cp_cat;oecd_hpv;dntscreen;heromap;kemimarket;massbankref;mzclouddb;nemilist;nioshicsc;nioshidlh;nioshskin;normanct15;pprtvweb;stoffident;tox21sl;toxcast;trirelease;id.airpollutants;t3db;norman;tedx2","ZXVONLUNISGICL-UHFFFAOYSA-N","InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3","[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O","ZXVONLUNISGICL-UHFFFAOYSA-N","InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3","[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O","C7H6N2O5",0,"198.027671312","199.034947764","221.016892392","216.06149687","197.02039486",257.041524228,2.484,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117007",{"$error":"#N/A"},"Proheptazine","proheptazine","77-14-5",{"$error":"#N/A"},"CCC(=O)OC1(CCCN(C)CC1C)c2ccccc2",false,"reach_annex_iii;cp_cat","ZXWAUWBYASJEOE-UHFFFAOYSA-N","InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3","CCC(=O)OC1(CCCN(CC1C)C)c1ccccc1","ZXWAUWBYASJEOE-UHFFFAOYSA-N","InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3","CCC(=O)OC1(CCCN(CC1C)C)c1ccccc1","C17H25N1O2",0,"275.18852905","276.195805502","298.17775013","293.222354608","274.181252598",334.202381966,3.008,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80996",{"$error":"#N/A"},"2,5-Diamino-4,6-dichloropyrimidine",{"$error":"#N/A"},"55583-59-0",{"$error":"#N/A"},"Nc1nc(Cl)c(N)c(Cl)n1",false,"reach_annex_iii","ZXWGHENZKVQKPX-UHFFFAOYSA-N","InChI=1S/C4H4Cl2N4/c5-2-1(7)3(6)10-4(8)9-2/h7H2,(H2,8,9,10)","Nc1nc(Cl)c(c(n1)Cl)N","ZXWGHENZKVQKPX-UHFFFAOYSA-N","InChI=1S/C4H4Cl2N4/c5-2-1(7)3(6)10-4(8)9-2/h7H2,(H2,8,9,10)","Nc1nc(Cl)c(c(n1)Cl)N","C4H4Cl2N4",0,"177.981301588","178.98857804","200.970522668","196.015127146","176.974025136",236.995154504,0.245,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["128637",{"$error":"#N/A"},"Sodium 5-amino-2-[(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo]benzoate",{"$error":"#N/A"},"85720-93-0",{"$error":"#N/A"},"[Na+].CC1=NNC(=O)C1N=Nc2ccc(N)cc2C([O-])=O",false,"reach_annex_iii","ZXWLZCCPROWASC-UHFFFAOYSA-N","InChI=1S/C11H11N5O3/c1-5-9(10(17)16-13-5)15-14-8-3-2-6(12)4-7(8)11(18)19/h2-5,9H,12H2,1H3,(H,18,19)","Nc1ccc(c(c1)C(=O)O)N=NC1C(C)N=NC1=O","ZXWLZCCPROWASC-UHFFFAOYSA-N","InChI=1S/C11H11N5O3/c1-5-9(10(17)16-13-5)15-14-8-3-2-6(12)4-7(8)11(18)19/h2-5,9H,12H2,1H3,(H,18,19)","Nc1ccc(c(c1)C(=O)O)N=NC1C(C)N=NC1=O","C11H11N5O3",0,"261.086189262","262.093465714","284.075410342","279.12001482","260.07891281",320.100042178,1.106,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["62758",{"$error":"#N/A"},"Emodin glucoside",{"$error":"#N/A"},"38840-23-2",{"$error":"#N/A"},"Cc1cc2c(c(c1)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)c4c(cc(cc4O)O)C2=O",false,"efsa","ZXXFEBMBNPRRSI-UHFFFAOYSA-N","InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3","OCC1OC(Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)O)C(C(C1O)O)O","ZXXFEBMBNPRRSI-DPEQZQOSSA-N","InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20+,21-/m1/s1","OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O","C21H20O10",0,"432.10564684","433.112923292","455.09486792","450.139472398","431.098370388",491.119499756,1.021,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36026","36027","QUATERNIUM-45","3,4-dimethyl-2-[2-(phenylamino)vinyl]oxazolium iodide","21034-17-3",{"$error":"#N/A"},"[I-].Cc1coc(C=CNc2ccccc2)[n+]1C",false,"norman;cosing;cp_cat","ZXXUZOXDRHZOQM-UHFFFAOYSA-N","InChI=1S/C13H15N2O/c1-11-10-16-13(15(11)2)8-9-14-12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3/q+1","C[n+]1c(CC=Nc2ccccc2)occ1C","ZXXUZOXDRHZOQM-ZROIWOOFSA-N","InChI=1S/C13H15N2O/c1-11-10-16-13(15(11)2)8-9-14-12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3/q+1/b14-9-","C[n+]1c(C/C=N\\c2ccccc2)occ1C","C13H15N2O1",1,"215.11843812","216.125714572","238.1076592","233.152263678","214.111161668",274.132291036,3.035,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144698",{"$error":"#N/A"},"Degradation-Product",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CCNS(=O)(=O)c1c(C)c(Cl)c(N)c(Cl)c1O",false,"norman","ZXXVOWLOTWXHQA-UHFFFAOYSA-N","InChI=1S/C9H12Cl2N2O3S/c1-3-13-17(15,16)9-4(2)5(10)7(12)6(11)8(9)14/h13-14H,3,12H2,1-2H3","CCNS(=O)(=O)c1c(C)c(Cl)c(c(c1O)Cl)N","ZXXVOWLOTWXHQA-UHFFFAOYSA-N","InChI=1S/C9H12Cl2N2O3S/c1-3-13-17(15,16)9-4(2)5(10)7(12)6(11)8(9)14/h13-14H,3,12H2,1-2H3","CCNS(=O)(=O)c1c(C)c(Cl)c(c(c1O)Cl)N","C9H12Cl2N2O3S1",0,"297.994568414","299.001844866","320.983789494","316.028393972","296.987291962",357.00842133,2.828,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11237","64786;64787","[Name confidential or not available]","Propanenitrile, 3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis-;3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis[propiononitrile];3,3-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis[propiononitrile]","12223-26-6","4058-30-4","[O-][N+](=O)c1ccc(N=Nc2ccc(cc2)N(CCC#N)CCC#N)c(Cl)c1;[O-][N+](=O)C1=CC=C(N=NC2=CC=C(C=C2)N(CCC#N)CCC#N)C(Cl)=C1",false,"reach_annex_iii;kemimarket;cp_cat","ZXXVVTBKBDDTSE-UHFFFAOYSA-N","InChI=1S/C18H15ClN6O2/c19-17-13-16(25(26)27)7-8-18(17)23-22-14-3-5-15(6-4-14)24(11-1-9-20)12-2-10-21/h3-8,13H,1-2,11-12H2","N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CCC#N","ZXXVVTBKBDDTSE-UHFFFAOYSA-N","InChI=1S/C18H15ClN6O2/c19-17-13-16(25(26)27)7-8-18(17)23-22-14-3-5-15(6-4-14)24(11-1-9-20)12-2-10-21/h3-8,13H,1-2,11-12H2","N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CCC#N","C18H15Cl1N6O2",0,"382.09450149","383.101777942","405.08372257","400.128327048","381.087225038",441.108354406,4.165,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3844",{"$error":"#N/A"},"1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl propionate",{"$error":"#N/A"},"10486-26-7",{"$error":"#N/A"},"CCC(=O)OC1CC(C)C2CC(CC2C(=C1)C)=C(C)C",false,"reach_annex_iii","ZXXZNGHSKXHZPG-UHFFFAOYSA-N","InChI=1S/C18H28O2/c1-6-18(19)20-15-7-12(4)16-9-14(11(2)3)10-17(16)13(5)8-15/h7,13,15-17H,6,8-10H2,1-5H3","CCC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2","ZXXZNGHSKXHZPG-UHFFFAOYSA-N","InChI=1S/C18H28O2/c1-6-18(19)20-15-7-12(4)16-9-14(11(2)3)10-17(16)13(5)8-15/h7,13,15-17H,6,8-10H2,1-5H3","CCC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2","C18H28O2",0,"276.208930136","277.216206588","299.198151216","294.242755694","275.201653684",335.222783052,4.629,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28505",{"$error":"#N/A"},"ethyl 4-oxocyclohexane-1-carboxylate","[Name confidential or not available];Ethyl 4-oxocyclohexanecarboxylate","17159-79-4",{"$error":"#N/A"},"CCOC(=O)C1CCC(=O)CC1",false,"stoffident;norman;reach_annex_iii","ZXYAWONOWHSQRU-UHFFFAOYSA-N","InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3","CCOC(=O)C1CCC(=O)CC1","ZXYAWONOWHSQRU-UHFFFAOYSA-N","InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3","CCOC(=O)C1CCC(=O)CC1","C9H14O3",0,"170.094294308","171.10157076","193.083515388","188.128119866","169.087017856",229.108147224,0.505,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137773","137774","2-Chloroveratryl alcohol","2-chloroveratryl alcohol","93983-13-2",{"$error":"#N/A"},"COC1=C(OC)C(Cl)=C(CO)C=C1;COc1ccc(CO)c(Cl)c1OC",false,"kemimarket;reach_annex_iii","ZXYBQLFOEYWYBM-UHFFFAOYSA-N","InChI=1S/C9H11ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3","COc1c(OC)ccc(c1Cl)CO","ZXYBQLFOEYWYBM-UHFFFAOYSA-N","InChI=1S/C9H11ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3","COc1c(OC)ccc(c1Cl)CO","C9H11Cl1O3",0,"202.039671922","203.046948374","225.028893002","220.07349748","201.03239547",261.053524838,1.395,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["60922",{"$error":"#N/A"},"Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-21-((3-sulfobenzoyl)oxy)-, monosodium salt, (11beta,16alpha)-","Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-21-[(3-sulfobenzoyl)oxy]-, monosodium salt, (11ß,16a)-","37413-97-1",{"$error":"#N/A"},"[Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C1=CC(=CC=C1)S([O-])(=O)=O",false,"kemimarket","ZXYIBCBHFMHFGY-UHFFFAOYSA-N","InChI=1S/C29H33FO8S/c1-16-11-22-21-8-7-18-13-19(31)9-10-28(18,3)29(21,30)24(33)14-27(22,2)25(16)23(32)15-38-26(34)17-5-4-6-20(12-17)39(35,36)37/h4-6,9-10,12-13,16,21-22,24-25,33H,7-8,11,14-15H2,1-3H3,(H,35,36,37)","O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CC(C2C(=O)COC(=O)c1cccc(c1)S(=O)(=O)O)C)C)C","ZXYIBCBHFMHFGY-KJLUTABFSA-N","InChI=1S/C29H33FO8S/c1-16-11-22-21-8-7-18-13-19(31)9-10-28(18,3)29(21,30)24(33)14-27(22,2)25(16)23(32)15-38-26(34)17-5-4-6-20(12-17)39(35,36)37/h4-6,9-10,12-13,16,21-22,24-25,33H,7-8,11,14-15H2,1-3H3,(H,35,36,37)/t16-,21+,22+,24+,25-,27+,28+,29?/m1/s1","O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)COC(=O)c1cccc(c1)S(=O)(=O)O)C)C)C","C29H33F1O8S1",0,"560.188016946","561.195293398","583.177238026","578.221842504","559.180740494",619.201869862,3.34,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117324","117325","Acifluorfen, ethyl ester","Ethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;ethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate","77207-01-3",{"$error":"#N/A"},"CCOC(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O;CCOC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O",false,"kemimarket;reach_annex_iii;cp_cat","ZXYLZOBDCIFSPF-UHFFFAOYSA-N","InChI=1S/C16H11ClF3NO5/c1-2-25-15(22)11-8-10(4-5-13(11)21(23)24)26-14-6-3-9(7-12(14)17)16(18,19)20/h3-8H,2H2,1H3","CCOC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F","ZXYLZOBDCIFSPF-UHFFFAOYSA-N","InChI=1S/C16H11ClF3NO5/c1-2-25-15(22)11-8-10(4-5-13(11)21(23)24)26-14-6-3-9(7-12(14)17)16(18,19)20/h3-8H,2H2,1H3","CCOC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F","C16H11Cl1F3N1O5",0,"389.027784772","390.035061224","412.017005852","407.06161033","388.02050832",448.041637688,5.301,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["23879","23880","2,8-Dihydroxyquinoline","2(1H)-Quinolinone, 8-hydroxy-","15450-76-7",{"$error":"#N/A"},"OC1=CC=CC2=C1NC(=O)C=C2;Oc1cccc2C=CC(=O)Nc12",false,"kemimarket;reach_annex_iii","ZXZKYYHTWHJHFT-UHFFFAOYSA-N","InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)","O=c1ccc2c([nH]1)c(O)ccc2","ZXZKYYHTWHJHFT-UHFFFAOYSA-N","InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)","O=c1ccc2c([nH]1)c(O)ccc2","C9H7N1O2",0,"161.047678474","162.054954926","184.036899554","179.081504032","160.040402022",220.06153139,2.194,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["30172",{"$error":"#N/A"},"Silane, (chloromethyl)dimethoxymethyl-",{"$error":"#N/A"},"17898-20-3",{"$error":"#N/A"},"CO[Si](C)(CCl)OC",false,"norman","ZXZMFKUGAPMMCJ-UHFFFAOYSA-N","InChI=1S/C4H11ClO2Si/c1-6-8(3,4-5)7-2/h4H2,1-3H3","ClC[Si](OC)(OC)C","ZXZMFKUGAPMMCJ-UHFFFAOYSA-N","InChI=1S/C4H11ClO2Si/c1-6-8(3,4-5)7-2/h4H2,1-3H3","ClC[Si](OC)(OC)C","C4H11Cl1O2Si1",0,"154.021683792","155.028960244","177.010904872","172.05550935","153.01440734",213.035536708,1.502,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82478",{"$error":"#N/A"},"4-hydroxy-3-methylpentan-2-one",{"$error":"#N/A"},"565-79-7",{"$error":"#N/A"},"CC(O)C(C)C(C)=O",false,"reach_annex_iii","ZXZUCILLTLHIBZ-UHFFFAOYSA-N","InChI=1S/C6H12O2/c1-4(5(2)7)6(3)8/h4-5,7H,1-3H3","CC(C(C(=O)C)C)O","ZXZUCILLTLHIBZ-UHFFFAOYSA-N","InChI=1S/C6H12O2/c1-4(5(2)7)6(3)8/h4-5,7H,1-3H3","CC(C(C(=O)C)C)O","C6H12O2",0,"116.083729624","117.091006076","139.072950704","134.117555182","115.076453172",175.09758254,0.059,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44770","44771","Robenidine","robenidine","25875-51-8",{"$error":"#N/A"},"C1=CC(=CC=C1/C=N/NC(=N)N/N=C/C2=CC=C(C=C2)Cl)Cl;ClC1=CC=C(C=NNC(=N)NN=CC2=CC=C(Cl)C=C2)C=C1",false,"norman;kemimarket;massbankref;ujibade","ZXZVRLQRGNIMLU-UHFFFAOYSA-N","InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-8,18H,9-10H2","N=C(N=NCc1ccc(cc1)Cl)N=NCc1ccc(cc1)Cl","ZXZVRLQRGNIMLU-FLFKKZLDSA-N","InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-8,18H,9-10H2/b21-19+,22-20+","N=C(/N=N/Cc1ccc(cc1)Cl)/N=N/Cc1ccc(cc1)Cl","C15H13Cl2N5",0,"333.054800886","334.062077338","356.044021966","351.088626444","332.047524434",392.068653802,5.412,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26614","26615","Bis(2-ethylhexyl) phenyl phosphate","bis(2-ethylhexyl) phenyl phosphate","16368-97-1",{"$error":"#N/A"},"CCCCC(CC)CO[P](=O)(OCC(CC)CCCC)Oc1ccccc1;CCCCC(CC)COP(=O)(OCC(CC)CCCC)OC1=CC=CC=C1",false,"reach_annex_iii;cp_cat;kemimarket","ZXZYMQCBRZBVIC-UHFFFAOYSA-N","InChI=1S/C22H39O4P/c1-5-9-14-20(7-3)18-24-27(23,26-22-16-12-11-13-17-22)25-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3","CCCCC(COP(=O)(Oc1ccccc1)OCC(CCCC)CC)CC","ZXZYMQCBRZBVIC-UHFFFAOYSA-N","InChI=1S/C22H39O4P/c1-5-9-14-20(7-3)18-24-27(23,26-22-16-12-11-13-17-22)25-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3","CCCCC(COP(=O)(Oc1ccccc1)OCC(CCCC)CC)CC","C22H39O4P1",0,"398.258596218","399.26587267","421.247817298","416.292421776","397.251319766",457.272449134,7.935,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26968","26969","N,N'-Diphenylphthaldiamide","N,N'-diphenylphthaldiamide","16497-41-9",{"$error":"#N/A"},"O=C(NC1=CC=CC=C1)C1=CC=CC=C1C(=O)NC1=CC=CC=C1;O=C(Nc1ccccc1)c2ccccc2C(=O)Nc3ccccc3",false,"kemimarket;reach_annex_iii","ZYACJWRVLBPZNG-UHFFFAOYSA-N","InChI=1S/C20H16N2O2/c23-19(21-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(24)22-16-11-5-2-6-12-16/h1-14H,(H,21,23)(H,22,24)","O=C(c1ccccc1C(=O)Nc1ccccc1)Nc1ccccc1","ZYACJWRVLBPZNG-UHFFFAOYSA-N","InChI=1S/C20H16N2O2/c23-19(21-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(24)22-16-11-5-2-6-12-16/h1-14H,(H,21,23)(H,22,24)","O=C(c1ccccc1C(=O)Nc1ccccc1)Nc1ccccc1","C20H16N2O2",0,"316.121177772","317.128454224","339.110398852","334.15500333","315.11390132",375.135030688,3.964,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["120503",{"$error":"#N/A"},"MEXAFYLLINE",{"$error":"#N/A"},"80294-25-3",{"$error":"#N/A"},"CN1C(=O)N(CC2CCC=CC2)c3nc(C)[nH]c3C1=O",false,"cp_cat","ZYAHJRHHDCHNMX-UHFFFAOYSA-N","InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16)","Cc1[nH]c2c(n1)n(CC1CCC=CC1)c(=O)n(c2=O)C","ZYAHJRHHDCHNMX-UHFFFAOYSA-N","InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16)","Cc1[nH]c2c(n1)n(CC1CCC=CC1)c(=O)n(c2=O)C","C14H18N4O2",0,"274.142975856","275.150252308","297.132196936","292.176801414","273.135699404",333.156828772,3.777,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68042",{"$error":"#N/A"},"NULL",{"$error":"#N/A"},"4425-82-5",{"$error":"#N/A"},"C=C1c2ccccc2c3ccccc13",false,"cp_cat","ZYASLTYCYTYKFC-UHFFFAOYSA-N","InChI=1S/C14H10/c1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14/h2-9H,1H2","C=C1c2ccccc2c2c1cccc2","ZYASLTYCYTYKFC-UHFFFAOYSA-N","InChI=1S/C14H10/c1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14/h2-9H,1H2","C=C1c2ccccc2c2c1cccc2","C14H10",0,"178.07825032","179.085526772","201.0674714","196.112075878","177.070973868",237.092103236,4.735,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78770","78771","1,3,5-Triazine-2,4-disulfenamide, 6-(diethylamino)-N,N,N',N'-tetraethyl-","6-(diethylamino)-N,N,N',N'-tetraethyl-1,3,5-triazine-2,4-disulphenamide","54139-41-2",{"$error":"#N/A"},"CCN(CC)SC1=NC(=NC(SN(CC)CC)=N1)N(CC)CC;CCN(CC)Sc1nc(SN(CC)CC)nc(n1)N(CC)CC",false,"kemimarket;reach_annex_iii","ZYBAGQCVSXPOAL-UHFFFAOYSA-N","InChI=1S/C15H30N6S2/c1-7-19(8-2)13-16-14(22-20(9-3)10-4)18-15(17-13)23-21(11-5)12-6/h7-12H2,1-6H3","CCN(c1nc(SN(CC)CC)nc(n1)SN(CC)CC)CC","ZYBAGQCVSXPOAL-UHFFFAOYSA-N","InChI=1S/C15H30N6S2/c1-7-19(8-2)13-16-14(22-20(9-3)10-4)18-15(17-13)23-21(11-5)12-6/h7-12H2,1-6H3","CCN(c1nc(SN(CC)CC)nc(n1)SN(CC)CC)CC","C15H30N6S2",0,"358.19733648","359.204612932","381.18655756","376.231162038","357.190060028",417.211189396,3.17,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["107702","107703","3,4-Dihydro-5-methylnaphthalen-1(2H)-one","3,4-DIHYDRO-5-METHYLNAPHTHALENONE;3,4-dihydro-5-methylnaphthalen-1(2H)-one;3,4-Dihydro-5-methylnaphthalen-1(2H)-one.","6939-35-1",{"$error":"#N/A"},"CC1=C2CCCC(=O)C2=CC=C1;Cc1cccc2C(=O)CCCc12",false,"eucosmetics;kemimarket;norman;cosing;reach_annex_iii;cp_cat","ZYBCYRGGMARDQI-UHFFFAOYSA-N","InChI=1S/C11H12O/c1-8-4-2-6-10-9(8)5-3-7-11(10)12/h2,4,6H,3,5,7H2,1H3","O=C1CCCc2c1cccc2C","ZYBCYRGGMARDQI-UHFFFAOYSA-N","InChI=1S/C11H12O/c1-8-4-2-6-10-9(8)5-3-7-11(10)12/h2,4,6H,3,5,7H2,1H3","O=C1CCCc2c1cccc2C","C11H12O1",0,"160.088815004","161.096091456","183.078036084","178.122640562","159.081538552",219.10266792,2.581,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67449","67450","trans-3-vinylcyclohexan-1-ol","cis-3-vinylcyclohexan-1-ol","43101-34-4","43101-35-5","OC1CCCC(C1)C=C",false,"reach_annex_iii","ZYBGGGUBHNFAEV-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-2-7-4-3-5-8(9)6-7/h2,7-9H,1,3-6H2","C=CC1CCCC(C1)O","ZYBGGGUBHNFAEV-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-2-7-4-3-5-8(9)6-7/h2,7-9H,1,3-6H2","C=CC1CCCC(C1)O","C8H14O1",0,"126.104465068","127.11174152","149.093686148","144.138290626","125.097188616",185.118317984,2.036,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["122245",{"$error":"#N/A"},"1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide",{"$error":"#N/A"},"82765-77-3",{"$error":"#N/A"},"FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)S(=O)(N)=O",false,"norman","ZYBNLNNCZHCXAC-UHFFFAOYSA-N","InChI=1S/C7H2F15NO2S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H2,23,24,25)","FC(C(C(C(C(C(S(=O)(=O)N)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F","ZYBNLNNCZHCXAC-UHFFFAOYSA-N","InChI=1S/C7H2F15NO2S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H2,23,24,25)","FC(C(C(C(C(C(S(=O)(=O)N)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F","C7H2F15N1O2S1",0,"448.956672044","449.963948496","471.945893124","466.990497602","447.949395592",507.97052496,5.316,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138450","138451","5-Tetradecylpyrimidine-2,4,6-triamine","5-tetradecylpyrimidine-2,4,6-triamine","94087-77-1",{"$error":"#N/A"},"CCCCCCCCCCCCCCC1=C(N)N=C(N)N=C1N;CCCCCCCCCCCCCCc1c(N)nc(N)nc1N",false,"kemimarket;reach_annex_iii","ZYBZGAVYYLHNQK-UHFFFAOYSA-N","InChI=1S/C18H35N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)22-18(21)23-17(15)20/h2-14H2,1H3,(H6,19,20,21,22,23)","CCCCCCCCCCCCCCc1c(N)nc(nc1N)N","ZYBZGAVYYLHNQK-UHFFFAOYSA-N","InChI=1S/C18H35N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)22-18(21)23-17(15)20/h2-14H2,1H3,(H6,19,20,21,22,23)","CCCCCCCCCCCCCCc1c(N)nc(nc1N)N","C18H35N5",0,"321.28924617","322.296522622","344.27846725","339.323071728","320.281969718",380.303099086,6.98,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["61719","61720","4,5-Dibromoveratrole","4,5-dibromoveratrole","37895-73-1",{"$error":"#N/A"},"COC1=CC(Br)=C(Br)C=C1OC;COc1cc(Br)c(Br)cc1OC",false,"kemimarket;reach_annex_iii","ZYCLQXMMFJREPJ-UHFFFAOYSA-N","InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3","COc1cc(Br)c(cc1OC)Br","ZYCLQXMMFJREPJ-UHFFFAOYSA-N","InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3","COc1cc(Br)c(cc1OC)Br","C8H8Br2O2",0,"293.889105296","294.896381748","316.878326376","311.922930854","292.881828844",352.902958212,3.18,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32399",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"19039-27-1",{"$error":"#N/A"},"CC(=O)Nc1ccc(NC(C)=O)c(C)c1",false,"reach_annex_iii","ZYCWUKASEILJBB-UHFFFAOYSA-N","InChI=1S/C11H14N2O2/c1-7-6-10(12-8(2)14)4-5-11(7)13-9(3)15/h4-6H,1-3H3,(H,12,14)(H,13,15)","CC(=O)Nc1ccc(c(c1)C)NC(=O)C","ZYCWUKASEILJBB-UHFFFAOYSA-N","InChI=1S/C11H14N2O2/c1-7-6-10(12-8(2)14)4-5-11(7)13-9(3)15/h4-6H,1-3H3,(H,12,14)(H,13,15)","CC(=O)Nc1ccc(c(c1)C)NC(=O)C","C11H14N2O2",0,"206.105527708","207.11280416","229.094748788","224.139353266","205.098251256",265.119380624,0.756,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113143",{"$error":"#N/A"},"Diethyl 3-oxopiperidine-1,4-dicarboxylate",{"$error":"#N/A"},"73193-59-6",{"$error":"#N/A"},"CCOC(=O)C1CCN(CC1=O)C(=O)OCC",false,"reach_annex_iii","ZYDLREJETGYCGW-UHFFFAOYSA-N","InChI=1S/C11H17NO5/c1-3-16-10(14)8-5-6-12(7-9(8)13)11(15)17-4-2/h8H,3-7H2,1-2H3","CCOC(=O)N1CCC(C(=O)C1)C(=O)OCC","ZYDLREJETGYCGW-UHFFFAOYSA-N","InChI=1S/C11H17NO5/c1-3-16-10(14)8-5-6-12(7-9(8)13)11(15)17-4-2/h8H,3-7H2,1-2H3","CCOC(=O)N1CCC(C(=O)C1)C(=O)OCC","C11H17N1O5",0,"243.110672654","244.117949106","266.099893734","261.144498212","242.103396202",302.12452557,-0.023,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101238",{"$error":"#N/A"},"1,3-dimethyl-1H-imidazo[4,5-b]quinoxalinium toluene-p-sulphonate",{"$error":"#N/A"},"67892-67-5",{"$error":"#N/A"},"Cn1cnc2c1nc3ccccc3[n+]2C.Cc4ccc(cc4)[S]([O-])(=O)=O",true,"reach_annex_iii","ZYDNPWIICYQKLH-UHFFFAOYSA-N","InChI=1S/C11H11N4/c1-14-7-12-10-11(14)13-8-5-3-4-6-9(8)15(10)2/h3-7H,1-2H3/q+1","Cn1cnc2c1nc1ccccc1[n+]2C","ZYDNPWIICYQKLH-UHFFFAOYSA-N","InChI=1S/C11H11N4/c1-14-7-12-10-11(14)13-8-5-3-4-6-9(8)15(10)2/h3-7H,1-2H3/q+1","Cn1cnc2c1nc1ccccc1[n+]2C","C11H11N4",1,"199.098371392","200.105647844","222.087592472","217.13219695","198.09109494",258.112224308,3.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["31066",{"$error":"#N/A"},"2,6,6-trimethylbicyclo[3.1.1]heptan-3-one",{"$error":"#N/A"},"18358-53-7",{"$error":"#N/A"},"CC1C2CC(CC2(C)C)C1=O",false,"reach_annex_iii;cp_cat","ZYDUOFAYEXDGIS-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-6-8-4-7(9(6)11)5-10(8,2)3/h6-8H,4-5H2,1-3H3","O=C1C2CC(C1C)C(C2)(C)C","ZYDUOFAYEXDGIS-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-6-8-4-7(9(6)11)5-10(8,2)3/h6-8H,4-5H2,1-3H3","O=C1C2CC(C1C)C(C2)(C)C","C10H16O1",0,"152.120115132","153.127391584","175.109336212","170.15394069","151.11283868",211.133968048,2.219,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["26897",{"$error":"#N/A"},"2-(2-ethoxy-1-butenyl)-1-(3-sulphonatopropyl)naphtho[1,2-d]thiazolium",{"$error":"#N/A"},"16470-41-0",{"$error":"#N/A"},"CCOC(CC)=Cc1sc2ccc3ccccc3c2[n+]1CCC[S]([O-])(=O)=O",false,"reach_annex_iii","ZYECOWRNUCPBQN-UHFFFAOYSA-O","InChI=1S/C20H23NO4S2/c1-3-16(25-4-2)14-19-21(12-7-13-27(22,23)24)20-17-9-6-5-8-15(17)10-11-18(20)26-19/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3/p+1","CCOC(=Cc1sc2c([n+]1CCCS(=O)(=O)O)c1ccccc1cc2)CC","ZYECOWRNUCPBQN-UHFFFAOYSA-O","InChI=1S/C20H23NO4S2/c1-3-16(25-4-2)14-19-21(12-7-13-27(22,23)24)20-17-9-6-5-8-15(17)10-11-18(20)26-19/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3/p+1","CCOC(=Cc1sc2c([n+]1CCCS(=O)(=O)O)c1ccccc1cc2)CC","C20H24N1O4S2",1,"406.114674718","407.12195117","429.103895798","424.148500276","405.107398266",465.128527634,4.445,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42527","42528","Benzenamine, 4,4'-(1-methylethylidene)bis-","4,4'-isopropylidenedianiline","2479-47-2",{"$error":"#N/A"},"CC(C)(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1;CC(C)(c1ccc(N)cc1)c2ccc(N)cc2",false,"kemimarket;reach_annex_iii","ZYEDGEXYGKWJPB-UHFFFAOYSA-N","InChI=1S/C15H18N2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10H,16-17H2,1-2H3","CC(c1ccc(cc1)N)(c1ccc(cc1)N)C","ZYEDGEXYGKWJPB-UHFFFAOYSA-N","InChI=1S/C15H18N2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10H,16-17H2,1-2H3","CC(c1ccc(cc1)N)(c1ccc(cc1)N)C","C15H18N2",0,"226.146998596","227.154275048","249.136219676","244.180824154","225.139722144",285.160851512,3.7,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108825",{"$error":"#N/A"},"Dipotassium p-[4,5-dihydro-4-[5-[5-hydroxy-3-methyl-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate",{"$error":"#N/A"},"70208-51-4",{"$error":"#N/A"},"[K+].[K+].CC1=C(\\C=C/C=C/C=C2/C(=NN(C2=O)c3ccc(cc3)[S]([O-])(=O)=O)C)C(=O)N(N1)c4ccc(cc4)[S]([O-])(=O)=O",false,"reach_annex_iii","ZYEKPKUEHLUSET-UHFFFAOYSA-N","InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,22H,1-2H3,(H,32,33,34)(H,35,36,37)","CC1=NN(C(=O)C1C=CC=CC=C1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)c1ccc(cc1)S(=O)(=O)O","ZYEKPKUEHLUSET-GWCJZQLGSA-N","InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,22H,1-2H3,(H,32,33,34)(H,35,36,37)/b5-3+,6-4?,23-7-","CC1=NN(C(=O)C1C=C/C=C/C=C\\1/C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)c1ccc(cc1)S(=O)(=O)O","C25H22N4O8S2",0,"570.087905164","571.095181616","593.077126244","588.121730722","569.080628712",629.10175808,1.688,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97179",{"$error":"#N/A"},"p-[4-[5-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene]penta-1,3-dienyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid",{"$error":"#N/A"},"65059-52-1",{"$error":"#N/A"},"CC1=NN(c2ccc(cc2)[S](O)(=O)=O)C(=O)C1/C=C\\C=C\\C=C/3C(=NN(c4ccc(cc4)[S](O)(=O)=O)C3=O)C",false,"reach_annex_iii","ZYEKPKUEHLUSET-UHFFFAOYSA-N","InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,22H,1-2H3,(H,32,33,34)(H,35,36,37)","CC1=NN(C(=O)C1C=CC=CC=C1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)c1ccc(cc1)S(=O)(=O)O","ZYEKPKUEHLUSET-KDBQXNIRSA-N","InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,22H,1-2H3,(H,32,33,34)(H,35,36,37)/b5-3+,6-4-,23-7-","CC1=NN(C(=O)C1/C=C\\C=C\\C=C/1\\C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)c1ccc(cc1)S(=O)(=O)O","C25H22N4O8S2",0,"570.087905164","571.095181616","593.077126244","588.121730722","569.080628712",629.10175808,1.688,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["134976","134977;134978","Methyleugenol","4-allylveratrole","93-15-2",{"$error":"#N/A"},"COC1=C(OC)C=C(CC=C)C=C1;COC1=CC=C(CC=C)C=C1OC;COc1ccc(CC=C)cc1OC",false,"t3db;dntscreen;eucosmetics;kemimarket;oehha;stoffident;tox21sl;toxcast;trirelease;norman;cp_cat","ZYEMGPIYFIJGTP-UHFFFAOYSA-N","InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3","C=CCc1ccc(c(c1)OC)OC","ZYEMGPIYFIJGTP-UHFFFAOYSA-N","InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3","C=CCc1ccc(c(c1)OC)OC","C11H14O2",0,"178.099379688","179.10665614","201.088600768","196.133205246","177.092103236",237.113232604,2.877,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69156","69157","Prifinium bromide","prifinium bromide","4630-95-9",{"$error":"#N/A"},"[Br-].CC[N+]1(CC)CCC(C1C)=C(C1=CC=CC=C1)C1=CC=CC=C1;[Br-].CC[N+]1(CC)CCC(C1C)=C(c2ccccc2)c3ccccc3",false,"tox21sl;cp_cat","ZYEPZINLLPPBMI-UHFFFAOYSA-N","InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1","CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C","ZYEPZINLLPPBMI-UHFFFAOYSA-N","InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1","CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C","C22H28N1",1,"306.222174906","307.229451358","329.211395986","324.256000464","305.214898454",365.236027822,4.885,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102205","102206","Benzoic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-","4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)benzoic acid","68072-55-9",{"$error":"#N/A"},"CC1=CC(C)(C)N=C(S)N1C1=CC=C(C=C1)C(O)=O;CC1=CC(C)(C)NC(=S)N1c2ccc(cc2)C(O)=O",false,"kemimarket;reach_annex_iii","ZYEUCFNXDKQSOD-UHFFFAOYSA-N","InChI=1S/C14H16N2O2S/c1-9-8-14(2,3)15-13(19)16(9)11-6-4-10(5-7-11)12(17)18/h4-8H,1-3H3,(H,15,19)(H,17,18)","CC1=CC(C)(C)N=C(N1c1ccc(cc1)C(=O)O)S","ZYEUCFNXDKQSOD-UHFFFAOYSA-N","InChI=1S/C14H16N2O2S/c1-9-8-14(2,3)15-13(19)16(9)11-6-4-10(5-7-11)12(17)18/h4-8H,1-3H3,(H,15,19)(H,17,18)","CC1=CC(C)(C)N=C(N1c1ccc(cc1)C(=O)O)S","C14H16N2O2S1",0,"276.093248502","277.100524954","299.082469582","294.12707406","275.08597205",335.107101418,3.462,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["58031","113632","4-methoxyacridin-9(10H)-one","4-methoxyacridin-9-ol","35308-00-0","73663-88-4","COc1cccc2C(=O)c3ccccc3Nc12",false,"reach_annex_iii","ZYEVJRPVZZGDRM-UHFFFAOYSA-N","InChI=1S/C14H11NO2/c1-17-12-8-4-6-10-13(12)15-11-7-3-2-5-9(11)14(10)16/h2-8H,1H3,(H,15,16)","COc1cccc2c1[nH]c1ccccc1c2=O","ZYEVJRPVZZGDRM-UHFFFAOYSA-N","InChI=1S/C14H11NO2/c1-17-12-8-4-6-10-13(12)15-11-7-3-2-5-9(11)14(10)16/h2-8H,1H3,(H,15,16)","COc1cccc2c1[nH]c1ccccc1c2=O","C14H11N1O2",0,"225.078978602","226.086255054","248.068199682","243.11280416","224.07170215",284.092831518,3.993,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21199","21200","3-Mercaptopicolinic acid","[Name confidential or not available]","14623-54-2",{"$error":"#N/A"},"OC(=O)C1=C(S)C=CC=N1;OC(=O)c1ncccc1S",false,"kemimarket;reach_annex_iii","ZYFDNIOIEFZULT-UHFFFAOYSA-N","InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)","OC(=O)c1ncccc1S","ZYFDNIOIEFZULT-UHFFFAOYSA-N","InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)","OC(=O)c1ncccc1S","C6H5N1O2S1",0,"155.00409914","156.011375592","177.99332022","173.037924698","153.996822688",214.017952056,-1.314,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25847","25848","Pinnatoxin A",{"$error":"#N/A"},"160759-36-4",{"$error":"#N/A"},"[H][C@]12OC3(C[C@@H](C)[C@H]1O)C[C@@]1([H])CCCC4(CCC5(O4)O[C@@]([H])(CC[C@@]5(C)O)CC(=C)CCCC4=NC[C@H](C)[C@@H](C)CC44CCC(=C[C@]4([H])[C@]2([H])O3)C(O)=O)O1;C[C@H]1CC23CCC(=C[C@@H]2[C@H]4[C@@H]5[C@@H]([C@@H](CC(O4)(O5)C[C@H]6CCCC7(O6)CCC8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)C(=O)O",false,"algaltox;efsa","ZYFHPTPXLHNGQK-UHFFFAOYSA-N","InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)","C=C1CCCC2=NCC(C(CC32CCC(=CC3C2OC3(OC2C(O)C(C3)C)CC2OC3(OC4(OC(C1)CCC4(C)O)CC3)CCC2)C(=O)O)C)C","ZYFHPTPXLHNGQK-PBTOPYJBSA-N","InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35-,37+,38?,39?,40?,41?/m0/s1","C=C1CCCC2=NC[C@@H]([C@H](CC32CCC(=C[C@@H]3[C@@H]2OC3(O[C@H]2[C@H](O)[C@@H](C3)C)C[C@@H]2OC3(OC4(O[C@H](C1)CC[C@@]4(C)O)CC3)CCC2)C(=O)O)C)C","C41H61N1O9",0,"711.434632542","712.441908994","734.423853622","729.4684581","710.42735609",770.448485458,4.17,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["98714",{"$error":"#N/A"},"3-[(4-methoxyphenyl)azo]pyridine-2,6-diamine monohydrochloride",{"$error":"#N/A"},"66104-36-7",{"$error":"#N/A"},"[H+].[Cl-].COc1ccc(cc1)N=Nc2ccc(N)nc2N",false,"reach_annex_iii","ZYFQLPWMMMZNRY-UHFFFAOYSA-N","InChI=1S/C12H13N5O/c1-18-9-4-2-8(3-5-9)16-17-10-6-7-11(13)15-12(10)14/h2-7H,1H3,(H4,13,14,15)","COc1ccc(cc1)N=Nc1ccc(nc1N)N","ZYFQLPWMMMZNRY-UHFFFAOYSA-N","InChI=1S/C12H13N5O/c1-18-9-4-2-8(3-5-9)16-17-10-6-7-11(13)15-12(10)14/h2-7H,1H3,(H4,13,14,15)","COc1ccc(cc1)N=Nc1ccc(nc1N)N","C12H13N5O1",0,"243.112010086","244.119286538","266.101231166","261.145835644","242.104733634",302.125863002,2.625,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109025",{"$error":"#N/A"},"BK 34-530",{"$error":"#N/A"},"70312-00-4",{"$error":"#N/A"},"Cc1ccccc1N2CCN(CC2)C3CCc4cc(O)ccc4C3",false,"cp_cat","ZYGBSDBJSDMKLV-UHFFFAOYSA-N","InChI=1S/C21H26N2O/c1-16-4-2-3-5-21(16)23-12-10-22(11-13-23)19-8-6-18-15-20(24)9-7-17(18)14-19/h2-5,7,9,15,19,24H,6,8,10-14H2,1H3","Oc1ccc2c(c1)CCC(C2)N1CCN(CC1)c1ccccc1C","ZYGBSDBJSDMKLV-UHFFFAOYSA-N","InChI=1S/C21H26N2O/c1-16-4-2-3-5-21(16)23-12-10-22(11-13-23)19-8-6-18-15-20(24)9-7-17(18)14-19/h2-5,7,9,15,19,24H,6,8,10-14H2,1H3","Oc1ccc2c(c1)CCC(C2)N1CCN(CC1)c1ccccc1C","C21H26N2O1",0,"322.204513472","323.211789924","345.193734552","340.23833903","321.19723702",381.218366388,3.923,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133428","133429;133430;133431;133432","Coumarin","coumarin;COUMARIN","91-64-5",{"$error":"#N/A"},"C1=CC=C2C(=C1)C=CC(=O)O2;O=c1ccc2ccccc2o1;O=C1OC2=C(C=CC=C2)C=C1;O=C1OC2=CC=CC=C2C=C1;O=C1Oc2ccccc2C=C1",false,"efsa;norman;dntscreen;eucosmetics;kemimarket;massbankref;mzclouddb;nioshicsc;oehha;stoffident;swisspharma;tox21sl;toxcast;t3db;cosing;cp_cat","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","O=c1ccc2c(o1)cccc2","ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","O=c1ccc2c(o1)cccc2","C9H6O2",0,"146.036779432","147.044055884","169.026000512","164.07060499","145.02950298",205.050632348,2.65,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144067","145030","3-{[2-(2-hydroxyethoxy)ethoxy]methyl}heptanoic acid","1COOH-2But-A7EO2|1-Carboxyl-2-butyl-A7EO2|3-{[2-(2-hydroxyethoxy)ethoxy]methyl}heptanoic acid","NOCAS_891647",{"$error":"#N/A"},"CCCCC(COCCOCCO)CC(O)=O;O=C(O)CC(CCCC)COCCOCCO",false,"massbankeusp;norman","ZYGYNVJVDLQWDG-UHFFFAOYSA-N","InChI=1S/C12H24O5/c1-2-3-4-11(9-12(14)15)10-17-8-7-16-6-5-13/h11,13H,2-10H2,1H3,(H,14,15)","CCCCC(CC(=O)O)COCCOCCO","ZYGYNVJVDLQWDG-UHFFFAOYSA-N","InChI=1S/C12H24O5/c1-2-3-4-11(9-12(14)15)10-17-8-7-16-6-5-13/h11,13H,2-10H2,1H3,(H,14,15)","CCCCC(CC(=O)O)COCCOCCO","C12H24O5",0,"248.162373868","249.16965032","271.151594948","266.196199426","247.155097416",307.176226784,1.023,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88479",{"$error":"#N/A"},"Methyl 2,3,4,6-tetra-O-methyl-a-D-glucopyranoside",{"$error":"#N/A"},"605-81-2",{"$error":"#N/A"},"COCC1OC(OC)C(OC)C(OC)C1OC",false,"reach_annex_iii","ZYGZAHUNAGVTEC-UHFFFAOYSA-N","InChI=1S/C11H22O6/c1-12-6-7-8(13-2)9(14-3)10(15-4)11(16-5)17-7/h7-11H,6H2,1-5H3","COCC1OC(OC)C(C(C1OC)OC)OC","ZYGZAHUNAGVTEC-UHFFFAOYSA-N","InChI=1S/C11H22O6/c1-12-6-7-8(13-2)9(14-3)10(15-4)11(16-5)17-7/h7-11H,6H2,1-5H3","COCC1OC(OC)C(C(C1OC)OC)OC","C11H22O6",0,"250.141638424","251.148914876","273.130859504","268.175463982","249.134361972",309.15549134,-0.818,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53216",{"$error":"#N/A"},"Methyl 2,3,4,6-tetra-O-methyl-a-D-mannopyranoside",{"$error":"#N/A"},"3149-62-0",{"$error":"#N/A"},"COC[C@H]1O[C@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC",false,"reach_annex_iii","ZYGZAHUNAGVTEC-UHFFFAOYSA-N","InChI=1S/C11H22O6/c1-12-6-7-8(13-2)9(14-3)10(15-4)11(16-5)17-7/h7-11H,6H2,1-5H3","COCC1OC(OC)C(C(C1OC)OC)OC","ZYGZAHUNAGVTEC-UVOCVTCTSA-N","InChI=1S/C11H22O6/c1-12-6-7-8(13-2)9(14-3)10(15-4)11(16-5)17-7/h7-11H,6H2,1-5H3/t7-,8-,9+,10+,11+/m1/s1","COC[C@H]1O[C@H](OC)[C@H]([C@H]([C@@H]1OC)OC)OC","C11H22O6",0,"250.141638424","251.148914876","273.130859504","268.175463982","249.134361972",309.15549134,-0.818,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["65589",{"$error":"#N/A"},"3-[[4-[(5,6-dichlorobenzothiazol-2-yl)azo]phenyl]methylamino]propiononitrile",{"$error":"#N/A"},"41362-82-7",{"$error":"#N/A"},"CN(CCC#N)c1ccc(cc1)N=Nc2sc3cc(Cl)c(Cl)cc3n2",false,"reach_annex_iii","ZYGZQXAGOIGRCZ-UHFFFAOYSA-N","InChI=1S/C17H13Cl2N5S/c1-24(8-2-7-20)12-5-3-11(4-6-12)22-23-17-21-15-9-13(18)14(19)10-16(15)25-17/h3-6,9-10H,2,8H2,1H3","N#CCCN(c1ccc(cc1)N=Nc1sc2c(n1)cc(c(c2)Cl)Cl)C","ZYGZQXAGOIGRCZ-UHFFFAOYSA-N","InChI=1S/C17H13Cl2N5S/c1-24(8-2-7-20)12-5-3-11(4-6-12)22-23-17-21-15-9-13(18)14(19)10-16(15)25-17/h3-6,9-10H,2,8H2,1H3","N#CCCN(c1ccc(cc1)N=Nc1sc2c(n1)cc(c(c2)Cl)Cl)C","C17H13Cl2N5S1",0,"389.026871616","390.034148068","412.016092696","407.060697174","388.019595164",448.040724532,5.156,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78475",{"$error":"#N/A"},"POLYFLGSID_881366",{"$error":"#N/A"},"54009-74-4",{"$error":"#N/A"},"OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",false,"sfishfluoro","ZYHAJXYNHIBBEH-UHFFFAOYSA-N","InChI=1S/C12H8F19O5P/c13-4(14,1-3(32)2-36-37(33,34)35)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h3,32H,1-2H2,(H2,33,34,35)","OC(CC(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COP(=O)(O)O","ZYHAJXYNHIBBEH-UHFFFAOYSA-N","InChI=1S/C12H8F19O5P/c13-4(14,1-3(32)2-36-37(33,34)35)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h3,32H,1-2H2,(H2,33,34,35)","OC(CC(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COP(=O)(O)O","C12H8F19O5P1",0,"623.980595646","624.987872098","646.969816726","642.014421204","622.973319194",682.994448562,6.431,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71838","80886","BETA-EUCAINE","2,2,6-trimethylpiperidin-4-yl benzoate hydrochloride","500-34-5","555-28-2","CC1CC(CC(C)(C)N1)OC(=O)c2ccccc2;[H+].[Cl-].CC1CC(CC(C)(C)N1)OC(=O)c2ccccc2",false,"cp_cat;reach_annex_iii","ZYHGIAPHLSTGMX-UHFFFAOYSA-N","InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3","CC1CC(OC(=O)c2ccccc2)CC(N1)(C)C","ZYHGIAPHLSTGMX-UHFFFAOYSA-N","InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3","CC1CC(OC(=O)c2ccccc2)CC(N1)(C)C","C15H21N1O2",0,"247.157228922","248.164505374","270.146450002","265.19105448","246.14995247",306.171081838,3.452,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47085","47086;47087","BENZENE, (1-PENTYLHEPTYL)-","6-phenyldodecane;6-Phenyldodecane","2719-62-2",{"$error":"#N/A"},"CCCCCCC(CCCCC)C1=CC=CC=C1;CCCCCCC(CCCCC)c1ccccc1",false,"frenchlist;normanpri;reach_annex_iii;norman","ZYHJQFMTTFCBKH-UHFFFAOYSA-N","InChI=1S/C18H30/c1-3-5-7-10-14-17(13-9-6-4-2)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3","CCCCCCC(c1ccccc1)CCCCC","ZYHJQFMTTFCBKH-UHFFFAOYSA-N","InChI=1S/C18H30/c1-3-5-7-10-14-17(13-9-6-4-2)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3","CCCCCCC(c1ccccc1)CCCCC","C18H30",0,"246.23475096","247.242027412","269.22397204","264.268576518","245.227474508",305.248603876,8.548,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39848","39849;39850;39851","Propargite","propargite","2312-35-8",{"$error":"#N/A"},"CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1;CC(C)(C)c1ccc(cc1)OC2CCCCC2OS(=O)OCC#C;CC(C)(C)c1ccc(OC2CCCCC2O[S](=O)OCC#C)cc1;CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1",false,"dntscreen;frenchlist;kemimarket;nemilist;oehha;stoffident;tox21sl;toxcast;trirelease;t3db;efsa;cp_cat;oecd_hpv;norman","ZYHMJXZULPZUED-UHFFFAOYSA-N","InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3","C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C","ZYHMJXZULPZUED-UHFFFAOYSA-N","InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3","C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C","C19H26O4S1",0,"350.155180042","351.162456494","373.144401122","368.1890056","349.14790359",409.169032958,3.438,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29414","29415","6-methylsulphonylbenzothiazol-2-ylamine","6-(Methylsulfonyl)-2-benzothiazolamine","17557-67-4",{"$error":"#N/A"},"C[S](=O)(=O)c1ccc2nc(N)sc2c1;CS(=O)(=O)C1=CC2=C(C=C1)N=C(N)S2",false,"reach_annex_iii;kemimarket","ZYHNHJAMVNINSY-UHFFFAOYSA-N","InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)","Nc1nc2c(s1)cc(cc2)S(=O)(=O)C","ZYHNHJAMVNINSY-UHFFFAOYSA-N","InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)","Nc1nc2c(s1)cc(cc2)S(=O)(=O)C","C8H8N2O2S2",0,"228.002718976","229.009995428","250.991940056","246.036544534","226.995442524",287.016571892,0.134,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["56506","56507","2,2'-Ethylenedianiline","2,2'-ethylenedianiline","34124-14-6",{"$error":"#N/A"},"NC1=CC=CC=C1CCC1=CC=CC=C1N;Nc1ccccc1CCc2ccccc2N",false,"kemimarket;reach_annex_iii","ZYHQGITXIJDDKC-UHFFFAOYSA-N","InChI=1S/C14H16N2/c15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16/h1-8H,9-10,15-16H2","Nc1ccccc1CCc1ccccc1N","ZYHQGITXIJDDKC-UHFFFAOYSA-N","InChI=1S/C14H16N2/c15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16/h1-8H,9-10,15-16H2","Nc1ccccc1CCc1ccccc1N","C14H16N2",0,"212.131348532","213.138624984","235.120569612","230.16517409","211.12407208",271.145201448,2.312,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13020","16498;16499;16500;31301;36468","C.I. 45410","D&C Red 27;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one;2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one;SOLVENT RED 48;2,4,5,7-tetrabromo-4,5,6,7-tetrachloro-3,6-dihydroxyspiro[isobenzofuran-1(3H),9-[9H]xanthene]-3-one;ACID RED 92;Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-;3,4,5,6-tetrachloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid;D&C Red 28;Benzoic acid, 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-;Benzoic acid, 2,3,4,5-tetrachloro-6-(2, 4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl) -","12777-84-3","13473-26-2;18472-87-2;2134-15-8","[Na+].[Na+].[O-]c1c(Br)cc2c(Oc3c(Br)c([O-])c(Br)cc3C24OC(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c45)c1Br;OC1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=C(O2)C(Br)=C(O)C(Br)=C1;Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)c1Br;Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C24OC(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c45)c1Br",false,"cp_cat;kemimarket;stoffident;tox21sl;toxcast;norman;cosing;reach_annex_iii;oecd_hpv","ZYIBVBKZZZDFOY-UHFFFAOYSA-N","InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H","Oc1c(Br)cc2c(c1Br)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1Br)O)Br","ZYIBVBKZZZDFOY-UHFFFAOYSA-N","InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H","Oc1c(Br)cc2c(c1Br)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1Br)O)Br","C20H4Br4Cl4O5",0,"779.554635668","780.56191212","802.543856748","797.588461226","778.547359216",838.568488584,9.515,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["133155","133156","7-Chloroquinoline-3,8-dicarboxylic acid","metabolite BH 515-2 of Quinmerac;[Name confidential or not available]","90717-07-0",{"$error":"#N/A"},"OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1;OC(=O)c1cnc2c(C(O)=O)c(Cl)ccc2c1",false,"stoffident;norman","ZYIDIAPHYHJMCU-UHFFFAOYSA-N","InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17)","OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl","ZYIDIAPHYHJMCU-UHFFFAOYSA-N","InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17)","OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl","C11H6Cl1N1O4",0,"250.998535392","252.005811844","273.987756472","269.03236095","249.99125894",310.012388308,1.977,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100358",{"$error":"#N/A"},"2-(3,5-dimethylhex-3-en-2-yloxy)-2-methylpropyl cyclopropanecarboxylate",{"$error":"#N/A"},"676532-44-8",{"$error":"#N/A"},"CC(C)C=C(C)C(C)OC(C)(C)COC(=O)C1CC1",false,"norman","ZYIJXTQXQNXPSH-UHFFFAOYSA-N","InChI=1S/C16H28O3/c1-11(2)9-12(3)13(4)19-16(5,6)10-18-15(17)14-7-8-14/h9,11,13-14H,7-8,10H2,1-6H3","CC(C(=CC(C)C)C)OC(COC(=O)C1CC1)(C)C","ZYIJXTQXQNXPSH-UHFFFAOYSA-N","InChI=1S/C16H28O3/c1-11(2)9-12(3)13(4)19-16(5,6)10-18-15(17)14-7-8-14/h9,11,13-14H,7-8,10H2,1-6H3","CC(C(=CC(C)C)C)OC(COC(=O)C1CC1)(C)C","C16H28O3",0,"268.203844756","269.211121208","291.193065836","286.237670314","267.196568304",327.217697672,3.618,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["75712",{"$error":"#N/A"},"5-ethyl-5,4'-tolylbarbituric acid",{"$error":"#N/A"},"52584-39-1",{"$error":"#N/A"},"CCC1(C(=O)NC(=O)NC1=O)c2ccc(C)cc2",false,"reach_annex_iii","ZYJDWGKPBQDCBX-UHFFFAOYSA-N","InChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)","CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)C","ZYJDWGKPBQDCBX-UHFFFAOYSA-N","InChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)","CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)C","C13H14N2O3",0,"246.100442328","247.10771878","269.089663408","264.134267886","245.093165876",305.114295244,1.754,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["32225",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"18942-49-9",{"$error":"#N/A"},"CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C([O-])=O",false,"reach_annex_iii","ZYJPUMXJBDHSIF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)","OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","ZYJPUMXJBDHSIF-LLVKDONJSA-N","InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1","OC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C","C14H19N1O4",0,"265.131408098","266.13868455","288.120629178","283.165233656","264.124131646",324.145261014,2.534,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["17615",{"$error":"#N/A"},"N-(tert-butoxycarbonyl)-L-phenylalanine",{"$error":"#N/A"},"13734-34-4",{"$error":"#N/A"},"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)=O",false,"reach_annex_iii","ZYJPUMXJBDHSIF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)","OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","ZYJPUMXJBDHSIF-UHFFFAOYSA-N","InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)","OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","C14H19N1O4",0,"265.131408098","266.13868455","288.120629178","283.165233656","264.124131646",324.145261014,2.534,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79996",{"$error":"#N/A"},"13,14-dihydrobisbenzothiazolo[3,2-d:2',3'-g][1,4]diazepin-12-ium bromide",{"$error":"#N/A"},"54830-47-6",{"$error":"#N/A"},"[Br-].C1C[n+]2c(sc3ccccc23)C=C4Sc5ccccc5N14",false,"reach_annex_iii","ZYKGJQDZRBRTOO-UHFFFAOYSA-N","InChI=1S/C17H13N2S2/c1-3-7-14-12(5-1)18-9-10-19-13-6-2-4-8-15(13)21-17(19)11-16(18)20-14/h1-8,11H,9-10H2/q+1","c1ccc2c(c1)sc1[n+]2CCn2c(=C1)sc1c2cccc1","ZYKGJQDZRBRTOO-UHFFFAOYSA-N","InChI=1S/C17H13N2S2/c1-3-7-14-12(5-1)18-9-10-19-13-6-2-4-8-15(13)21-17(19)11-16(18)20-14/h1-8,11H,9-10H2/q+1","c1ccc2c(c1)sc1[n+]2CCn2c(=C1)sc1c2cccc1","C17H13N2S2",1,"309.052014896","310.059291348","332.041235976","327.085840454","308.044738444",368.065867812,5.718,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110241","110242","Propanamide, N-[3-amino-4-(2-methoxyethoxy)phenyl]-","N-[3-amino-4-(2-methoxyethoxy)phenyl]propionamide","71230-65-4",{"$error":"#N/A"},"CCC(=O)NC1=CC=C(OCCOC)C(N)=C1;CCC(=O)Nc1ccc(OCCOC)c(N)c1",false,"kemimarket;reach_annex_iii","ZYKLZWBYDIJLOK-UHFFFAOYSA-N","InChI=1S/C12H18N2O3/c1-3-12(15)14-9-4-5-11(10(13)8-9)17-7-6-16-2/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)","COCCOc1ccc(cc1N)NC(=O)CC","ZYKLZWBYDIJLOK-UHFFFAOYSA-N","InChI=1S/C12H18N2O3/c1-3-12(15)14-9-4-5-11(10(13)8-9)17-7-6-16-2/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)","COCCOc1ccc(cc1N)NC(=O)CC","C12H18N2O3",0,"238.131742456","239.139018908","261.120963536","256.165568014","237.124466004",297.145595372,0.437,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["138209","138210","Methyl 3,5-dichloro-4-(2-(2-chloro-4-(methoxycarbonyl)phenoxy)ethoxy)benzoate","Methyl 3,5-dichloro-4-[2-[2-chloro-4-(methoxycarbonyl)phenoxy]ethoxy]benzoate","94023-74-2",{"$error":"#N/A"},"COC(=O)C1=CC(Cl)=C(OCCOC2=C(Cl)C=C(C=C2Cl)C(=O)OC)C=C1;COC(=O)c1ccc(OCCOc2c(Cl)cc(cc2Cl)C(=O)OC)c(Cl)c1",false,"kemimarket;reach_annex_iii","ZYKQVJATDNUGMP-UHFFFAOYSA-N","InChI=1S/C18H15Cl3O6/c1-24-17(22)10-3-4-15(12(19)7-10)26-5-6-27-16-13(20)8-11(9-14(16)21)18(23)25-2/h3-4,7-9H,5-6H2,1-2H3","COC(=O)c1ccc(c(c1)Cl)OCCOc1c(Cl)cc(cc1Cl)C(=O)OC","ZYKQVJATDNUGMP-UHFFFAOYSA-N","InChI=1S/C18H15Cl3O6/c1-24-17(22)10-3-4-15(12(19)7-10)26-5-6-27-16-13(20)8-11(9-14(16)21)18(23)25-2/h3-4,7-9H,5-6H2,1-2H3","COC(=O)c1ccc(c(c1)Cl)OCCOc1c(Cl)cc(cc1Cl)C(=O)OC","C18H15Cl3O6",0,"431.99342133","433.000697782","454.98264241","450.027246888","430.986144878",491.007274246,5.402,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72156","72157","1-p-Tolylsemicarbazide","1-p-tolylsemicarbazide","50353-66-7",{"$error":"#N/A"},"CC1=CC=C(NNC(N)=O)C=C1;Cc1ccc(NNC(N)=O)cc1",false,"kemimarket;reach_annex_iii","ZYKTTXOTZLXBES-UHFFFAOYSA-N","InChI=1S/C8H11N3O/c1-6-2-4-7(5-3-6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)","NC(=O)NNc1ccc(cc1)C","ZYKTTXOTZLXBES-UHFFFAOYSA-N","InChI=1S/C8H11N3O/c1-6-2-4-7(5-3-6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)","NC(=O)NNc1ccc(cc1)C","C8H11N3O1",0,"165.090212002","166.097488454","188.079433082","183.12403756","164.08293555",224.104064918,1.211,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["27135",{"$error":"#N/A"},"Sodium 2-oxopropanesulphonate",{"$error":"#N/A"},"16562-77-9",{"$error":"#N/A"},"[Na+].CC(=O)C[S]([O-])(=O)=O",false,"reach_annex_iii","ZYKVCFGIFGTEPR-UHFFFAOYSA-N","InChI=1S/C3H6O4S/c1-3(4)2-8(5,6)7/h2H2,1H3,(H,5,6,7)","CC(=O)CS(=O)(=O)O","ZYKVCFGIFGTEPR-UHFFFAOYSA-N","InChI=1S/C3H6O4S/c1-3(4)2-8(5,6)7/h2H2,1H3,(H,5,6,7)","CC(=O)CS(=O)(=O)O","C3H6O4S1",0,"137.998679402","139.005955854","160.987900482","156.03250496","136.99140295",197.012532318,-1.455,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4693",{"$error":"#N/A"},"7-amino-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","3-(cis-1-propenyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","106447-44-3",{"$error":"#N/A"},"CC=CC1=C(N2C(SC1)C(N)C2=O)C(O)=O",false,"norman","ZYLDQHILNOZKIF-UHFFFAOYSA-N","InChI=1S/C10H12N2O3S/c1-2-3-5-4-16-9-6(11)8(13)12(9)7(5)10(14)15/h2-3,6,9H,4,11H2,1H3,(H,14,15)","CC=CC1=C(N2C(SC1)C(C2=O)N)C(=O)O","ZYLDQHILNOZKIF-UHFFFAOYSA-N","InChI=1S/C10H12N2O3S/c1-2-3-5-4-16-9-6(11)8(13)12(9)7(5)10(14)15/h2-3,6,9H,4,11H2,1H3,(H,14,15)","CC=CC1=C(N2C(SC1)C(C2=O)N)C(=O)O","C10H12N2O3S1",0,"240.056862994","241.064139446","263.046084074","258.090688552","239.049586542",299.07071591,-1.915,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["99204",{"$error":"#N/A"},"2,2-difluorosuccinic acid",{"$error":"#N/A"},"665-31-6",{"$error":"#N/A"},"OC(=O)CC(F)(F)C(O)=O",false,"reach_annex_iii","ZYLFHISLYSHWRH-UHFFFAOYSA-N","InChI=1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)","OC(=O)CC(C(=O)O)(F)F","ZYLFHISLYSHWRH-UHFFFAOYSA-N","InChI=1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)","OC(=O)CC(C(=O)O)(F)F","C4H4F2O4",0,"154.007765008","155.01504146","176.996986088","172.041590566","153.000488556",213.021617924,-0.385,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46808",{"$error":"#N/A"},"5-methyl-2-phenylpyridine",{"$error":"#N/A"},"27012-22-2",{"$error":"#N/A"},"Cc1ccc(nc1)c2ccccc2",false,"reach_annex_iii","ZYLPQYYLLRBVOK-UHFFFAOYSA-N","InChI=1S/C12H11N/c1-10-7-8-12(13-9-10)11-5-3-2-4-6-11/h2-9H,1H3","Cc1ccc(nc1)c1ccccc1","ZYLPQYYLLRBVOK-UHFFFAOYSA-N","InChI=1S/C12H11N/c1-10-7-8-12(13-9-10)11-5-3-2-4-6-11/h2-9H,1H3","Cc1ccc(nc1)c1ccccc1","C12H11N1",0,"169.089149362","170.096425814","192.078370442","187.12297492","168.08187291",228.103002278,3.025,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7901","7902","Methanone, (4-nitrophenyl)phenyl-","4-nitrobenzophenone","1144-74-7",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1;[O-][N+](=O)c1ccc(cc1)C(=O)c2ccccc2",false,"kemimarket;reach_annex_iii","ZYMCBJWUWHHVRX-UHFFFAOYSA-N","InChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H","O=C(c1ccccc1)c1ccc(cc1)[N+](=O)[O-]","ZYMCBJWUWHHVRX-UHFFFAOYSA-N","InChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H","O=C(c1ccccc1)c1ccc(cc1)[N+](=O)[O-]","C13H9N1O3",0,"227.058243158","228.06551961","250.047464238","245.092068716","226.050966706",286.072096074,3.468,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92822",{"$error":"#N/A"},"2,6-bis(4-methoxybenzylidene)cyclohexan-1-one",{"$error":"#N/A"},"6275-32-7",{"$error":"#N/A"},"COc1ccc(cc1)\\C=C2/CCC\\C(=C/c3ccc(OC)cc3)C2=O",false,"reach_annex_iii","ZYMUNTZVOUBQAI-UHFFFAOYSA-N","InChI=1S/C22H22O3/c1-24-20-10-6-16(7-11-20)14-18-4-3-5-19(22(18)23)15-17-8-12-21(25-2)13-9-17/h6-15H,3-5H2,1-2H3","COc1ccc(cc1)C=C1CCCC(=Cc2ccc(cc2)OC)C1=O","ZYMUNTZVOUBQAI-JSAVKQRWSA-N","InChI=1S/C22H22O3/c1-24-20-10-6-16(7-11-20)14-18-4-3-5-19(22(18)23)15-17-8-12-21(25-2)13-9-17/h6-15H,3-5H2,1-2H3/b18-14+,19-15+","COc1ccc(cc1)/C=C/1\\CCC/C(=C\\c2ccc(cc2)OC)/C1=O","C22H22O3",0,"334.156894564","335.164171016","357.146115644","352.190720122","333.149618112",393.17074748,4.331,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["7067",{"$error":"#N/A"},"Methyl (Z)-docos-13-enoate","methyl (Z)-docos-13-enoate","1120-34-9",{"$error":"#N/A"},"CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)OC",false,"kemimarket;reach_annex_iii;cp_cat","ZYNDJIBBPLNPOW-UHFFFAOYSA-N","InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3","CCCCCCCCC=CCCCCCCCCCCCC(=O)OC","ZYNDJIBBPLNPOW-KHPPLWFESA-N","InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-","CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OC","C23H44O2",0,"352.334130648","353.3414071","375.323351728","370.367956206","351.326854196",411.347983564,10.789,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["52287","52288;52289","9H-Carbazole, 3-nitro-","3-nitrocarbazole;3-Nitro-9H-carbazole","3077-85-8",{"$error":"#N/A"},"[O-][N+](=O)C1=CC2=C(NC3=CC=CC=C23)C=C1;[O-][N+](=O)c1ccc2[nH]c3ccccc3c2c1;O=N(=O)c1ccc2[nH]c3ccccc3c2c1",false,"kemimarket;stoffident;reach_annex_iii;norman","ZYNHZTIMNJKVLK-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c15-14(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h1-7,13H","[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2","ZYNHZTIMNJKVLK-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c15-14(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h1-7,13H","[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2","C12H8N2O2",0,"212.058577516","213.065853968","235.047798596","230.092403074","211.051301064",271.072430432,3.423,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["79035",{"$error":"#N/A"},"Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate",{"$error":"#N/A"},"54278-10-3",{"$error":"#N/A"},"CCOC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCC",false,"reach_annex_iii","ZYNJVGCLOFPWFZ-UHFFFAOYSA-N","InChI=1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3","CCOC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCC","ZYNJVGCLOFPWFZ-UHFFFAOYSA-N","InChI=1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3","CCOC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCC","C14H21N1O4",0,"267.147058162","268.154334614","290.136279242","285.18088372","266.13978171",326.160911078,1.903,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["80796",{"$error":"#N/A"},"N-(4-chloro-3-nitrophenyl)acetamide",{"$error":"#N/A"},"5540-60-3",{"$error":"#N/A"},"OC(=O)c1ccc(cc1O)N2C(=O)c3cccc4cccc(C2=O)c34",false,"reach_annex_iii","ZYNLTSSIEXTZOF-UHFFFAOYSA-N","InChI=1S/C19H11NO5/c21-15-9-11(7-8-12(15)19(24)25)20-17(22)13-5-1-3-10-4-2-6-14(16(10)13)18(20)23/h1-9,21H,(H,24,25)","OC(=O)c1ccc(cc1O)n1c(=O)c2cccc3c2c(c1=O)ccc3","ZYNLTSSIEXTZOF-UHFFFAOYSA-N","InChI=1S/C19H11NO5/c21-15-9-11(7-8-12(15)19(24)25)20-17(22)13-5-1-3-10-4-2-6-14(16(10)13)18(20)23/h1-9,21H,(H,24,25)","OC(=O)c1ccc(cc1O)n1c(=O)c2cccc3c2c(c1=O)ccc3","C19H11N1O5",0,"333.063722462","334.070998914","356.052943542","351.09754802","332.05644601",392.077575378,3.604,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["47423","47424","Isopropyl phenyl ether","Isopropoxybenzene","2741-16-4",{"$error":"#N/A"},"CC(C)OC1=CC=CC=C1;CC(C)Oc1ccccc1",false,"kemimarket;reach_annex_iii","ZYNMJJNWXVKJJV-UHFFFAOYSA-N","InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3","CC(Oc1ccccc1)C","ZYNMJJNWXVKJJV-UHFFFAOYSA-N","InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3","CC(Oc1ccccc1)C","C9H12O1",0,"136.088815004","137.096091456","159.078036084","154.122640562","135.081538552",195.10266792,2.82,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66378",{"$error":"#N/A"},"1-bromotetrafluoro-2-iodoethane",{"$error":"#N/A"},"421-70-5",{"$error":"#N/A"},"FC(F)(Br)C(F)(F)I",false,"reach_annex_iii","ZYNPYKGTNSXKPI-UHFFFAOYSA-N","InChI=1S/C2BrF4I/c3-1(4,5)2(6,7)8","FC(C(Br)(F)F)(I)F","ZYNPYKGTNSXKPI-UHFFFAOYSA-N","InChI=1S/C2BrF4I/c3-1(4,5)2(6,7)8","FC(C(Br)(F)F)(I)F","C2Br1F4I1",0,"305.8164237","306.823700152","328.80564478","323.850249258",{"$error":"#N/A"},364.830276616,4.21,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139379",{"$error":"#N/A"},"2-methyltridecyl methacrylate",{"$error":"#N/A"},"94158-97-1",{"$error":"#N/A"},"CCCCCCCCCCCC(C)COC(=O)C(C)=C",false,"reach_annex_iii","ZYNRPKSDNPNGAS-UHFFFAOYSA-N","InChI=1S/C18H34O2/c1-5-6-7-8-9-10-11-12-13-14-17(4)15-20-18(19)16(2)3/h17H,2,5-15H2,1,3-4H3","CCCCCCCCCCCC(COC(=O)C(=C)C)C","ZYNRPKSDNPNGAS-UHFFFAOYSA-N","InChI=1S/C18H34O2/c1-5-6-7-8-9-10-11-12-13-14-17(4)15-20-18(19)16(2)3/h17H,2,5-15H2,1,3-4H3","CCCCCCCCCCCC(COC(=O)C(=C)C)C","C18H34O2",0,"282.255880328","283.26315678","305.245101408","300.289705886","281.248603876",341.269733244,7.482,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9397",{"$error":"#N/A"},"Methyl deca-4,8-dienoate",{"$error":"#N/A"},"1191-03-3",{"$error":"#N/A"},"CC=CCCC=CCCC(=O)OC",false,"efsa","ZYNYTTXGMNCKDP-UHFFFAOYSA-N","InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3","CC=CCCC=CCCC(=O)OC","ZYNYTTXGMNCKDP-UHFFFAOYSA-N","InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3","CC=CCCC=CCCC(=O)OC","C11H18O2",0,"182.130679816","183.137956268","205.119900896","200.164505374","181.123403364",241.144532732,3.55,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["77890",{"$error":"#N/A"},"2-[2-[2-[2-(methylphenoxy)ethoxy]ethoxy]ethoxy]ethanol",{"$error":"#N/A"},"53743-11-6",{"$error":"#N/A"},"Cc1ccc(OCCOCCOCCOCCO)cc1",false,"reach_annex_iii","ZYOIAYZVRHEJGD-UHFFFAOYSA-N","InChI=1S/C15H24O5/c1-14-2-4-15(5-3-14)20-13-12-19-11-10-18-9-8-17-7-6-16/h2-5,16H,6-13H2,1H3","OCCOCCOCCOCCOc1ccc(cc1)C","ZYOIAYZVRHEJGD-UHFFFAOYSA-N","InChI=1S/C15H24O5/c1-14-2-4-15(5-3-14)20-13-12-19-11-10-18-9-8-17-7-6-16/h2-5,16H,6-13H2,1H3","OCCOCCOCCOCCOc1ccc(cc1)C","C15H24O5",0,"284.162373868","285.16965032","307.151594948","302.196199426","283.155097416",343.176226784,1.095,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["2310",{"$error":"#N/A"},"batanopride",{"$error":"#N/A"},"102670-46-2",{"$error":"#N/A"},"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O",false,"cp_cat","ZYOJXUNLLOBURP-UHFFFAOYSA-N","InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)","CCN(CCNC(=O)c1cc(Cl)c(cc1OC(C(=O)C)C)N)CC","ZYOJXUNLLOBURP-UHFFFAOYSA-N","InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)","CCN(CCNC(=O)c1cc(Cl)c(cc1OC(C(=O)C)C)N)CC","C17H26Cl1N3O3",0,"355.166269432","356.173545884","378.155490512","373.20009499","354.15899298",414.180122348,2.019,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["55208",{"$error":"#N/A"},"trans-2,3,4-trimethoxycinnamic acid",{"$error":"#N/A"},"33130-03-9",{"$error":"#N/A"},"COc1ccc(\\C=C\\C([O-])=O)c(OC)c1OC",false,"reach_annex_iii","ZYOPDNLIHHFGEC-UHFFFAOYSA-N","InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)","COc1c(C=CC(=O)O)ccc(c1OC)OC","ZYOPDNLIHHFGEC-UHFFFAOYSA-N","InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)","COc1c(C=CC(=O)O)ccc(c1OC)OC","C12H14O5",0,"238.084123548","239.0914","261.073344628","256.117949106","237.076847096",297.097976464,1.386,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110703",{"$error":"#N/A"},"2-(hex-5-enyl)pyridine",{"$error":"#N/A"},"71532-23-5",{"$error":"#N/A"},"C=CCCCCc1ccccn1",false,"reach_annex_iii","ZYORITKNDAIZAN-UHFFFAOYSA-N","InChI=1S/C11H15N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h2,6-7,9-10H,1,3-5,8H2","C=CCCCCc1ccccn1","ZYORITKNDAIZAN-UHFFFAOYSA-N","InChI=1S/C11H15N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h2,6-7,9-10H,1,3-5,8H2","C=CCCCCc1ccccn1","C11H15N1",0,"161.12044949","162.127725942","184.10967057","179.154275048","160.113173038",220.134302406,3.248,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["145154",{"$error":"#N/A"},"2,6-diiodo-4-phenolsulfonic acid",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"Oc1cc(I)cc(I)c1S(O)(=O)=O",false,"norman","ZYOZODPEGZRDPZ-UHFFFAOYSA-N","InChI=1S/C6H4I2O4S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2,9H,(H,10,11,12)","Ic1cc(O)c(c(c1)I)S(=O)(=O)O","ZYOZODPEGZRDPZ-UHFFFAOYSA-N","InChI=1S/C6H4I2O4S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2,9H,(H,10,11,12)","Ic1cc(O)c(c(c1)I)S(=O)(=O)O","C6H4I2O4S1",0,"425.791975338","426.79925179","448.781196418","443.825800896","424.784698886",484.805828254,3.633,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["94196","94197","Phenol, 4-(1,1-dimethylethyl)-2-ethyl-","4-tert-butyl-2-ethylphenol","63452-61-9",{"$error":"#N/A"},"CCC1=C(O)C=CC(=C1)C(C)(C)C;CCc1cc(ccc1O)C(C)(C)C",false,"kemimarket;reach_annex_iii","ZYPDAQYUHJXYKX-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-5-9-8-10(12(2,3)4)6-7-11(9)13/h6-8,13H,5H2,1-4H3","CCc1cc(ccc1O)C(C)(C)C","ZYPDAQYUHJXYKX-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-5-9-8-10(12(2,3)4)6-7-11(9)13/h6-8,13H,5H2,1-4H3","CCc1cc(ccc1O)C(C)(C)C","C12H18O1",0,"178.135765196","179.143041648","201.124986276","196.169590754","177.128488744",237.149618112,4.123,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33357",{"$error":"#N/A"},"Variotin","pecilocin;Pecilocin","19504-77-9",{"$error":"#N/A"},"CCCCC(O)\\C=C(C)/C=C/C=C/C(=O)N1CCCC1=O",false,"reach_annex_iii;cp_cat","ZYPGADGCNXOUJP-UHFFFAOYSA-N","InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3","CCCCC(C=C(C=CC=CC(=O)N1CCCC1=O)C)O","ZYPGADGCNXOUJP-MGZCYOHPSA-N","InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13-","CCCCC(/C=C(\\C=C\\C=C\\C(=O)N1CCCC1=O)/C)O","C17H25N1O3",0,"291.18344367","292.190720122","314.17266475","309.217269228","290.176167218",350.197296586,2.648,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33356","74282","Variotin","pecilocin;Pecilocin;(E,E,E)-(±)-1-(8-hydroxy-6-methyl-1-oxododeca-2,4,6-trienyl)pyrrolidin-2-one","19504-77-9","51744-78-6","CCCCC(O)\\C=C(/C)\\C=C\\C=C\\C(=O)N1CCCC1=O;CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O",false,"kemimarket;reach_annex_iii","ZYPGADGCNXOUJP-UHFFFAOYSA-N","InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3","CCCCC(C=C(C=CC=CC(=O)N1CCCC1=O)C)O","ZYPGADGCNXOUJP-YLVBRBDGSA-N","InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+","CCCCC(/C=C(/C=C/C=C/C(=O)N1CCCC1=O)\\C)O","C17H25N1O3",0,"291.18344367","292.190720122","314.17266475","309.217269228","290.176167218",350.197296586,2.648,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96210",{"$error":"#N/A"},"7-(trifluoromethyl)quinoline-4-thiol",{"$error":"#N/A"},"64415-07-2",{"$error":"#N/A"},"FC(F)(F)c1ccc2C(=S)C=CNc2c1",false,"reach_annex_iii","ZYPXZRWDOPUVKP-UHFFFAOYSA-N","InChI=1S/C10H6F3NS/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-2,4-5H,3H2","S=C1CC=Nc2c1ccc(c2)C(F)(F)F","ZYPXZRWDOPUVKP-UHFFFAOYSA-N","InChI=1S/C10H6F3NS/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-2,4-5H,3H2","S=C1CC=Nc2c1ccc(c2)C(F)(F)F","C10H6F3N1S1",0,"229.017304532","230.024580984","252.006525612","247.05113009","228.01002808",288.031157448,2.326,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14842",{"$error":"#N/A"},"3,3-dimethylbicyclo[2.2.1]heptan-2-one",{"$error":"#N/A"},"13211-15-9",{"$error":"#N/A"},"CC1(C)C2CCC(C2)C1=O",false,"reach_annex_iii","ZYPYEBYNXWUCEA-UHFFFAOYSA-N","InChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3","O=C1C2CCC(C1(C)C)C2","ZYPYEBYNXWUCEA-UHFFFAOYSA-N","InChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3","O=C1C2CCC(C1(C)C)C2","C9H14O1",0,"138.104465068","139.11174152","161.093686148","156.138290626","137.097188616",197.118317984,1.306,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73325",{"$error":"#N/A"},"2-isopropyl-N,N,2,3-tetramethylbutyramide","2-Isopropyl-N,N,2,3-tetramethylbutyramide","51115-69-6",{"$error":"#N/A"},"CC(C)C(C)(C(C)C)C(=O)N(C)C",false,"kemimarket;reach_annex_iii","ZYQWAFXFBQUZGE-UHFFFAOYSA-N","InChI=1S/C11H23NO/c1-8(2)11(5,9(3)4)10(13)12(6)7/h8-9H,1-7H3","CN(C(=O)C(C(C)C)(C(C)C)C)C","ZYQWAFXFBQUZGE-UHFFFAOYSA-N","InChI=1S/C11H23NO/c1-8(2)11(5,9(3)4)10(13)12(6)7/h8-9H,1-7H3","CN(C(=O)C(C(C)C)(C(C)C)C)C","C11H23N1O1",0,"185.177964366","186.185240818","208.167185446","203.211789924","184.170687914",244.191817282,2.753,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["101766",{"$error":"#N/A"},"N4-cyclohexyl-2-methyl-N2-(2-methylpropyl)pentane-2,4-diamine",{"$error":"#N/A"},"67990-16-3",{"$error":"#N/A"},"CC(C)CNC(C)(C)CC(C)NC1CCCCC1",false,"reach_annex_iii","ZYRAUVPYOBILQC-UHFFFAOYSA-N","InChI=1S/C16H34N2/c1-13(2)12-17-16(4,5)11-14(3)18-15-9-7-6-8-10-15/h13-15,17-18H,6-12H2,1-5H3","CC(CC(NCC(C)C)(C)C)NC1CCCCC1","ZYRAUVPYOBILQC-UHFFFAOYSA-N","InChI=1S/C16H34N2/c1-13(2)12-17-16(4,5)11-14(3)18-15-9-7-6-8-10-15/h13-15,17-18H,6-12H2,1-5H3","CC(CC(NCC(C)C)(C)C)NC1CCCCC1","C16H34N2",0,"254.272199108","255.27947556","277.261420188","272.306024666","253.264922656",313.286052024,4.039,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["88375","88376","4-[(2,5-dichlorophenyl)azo]-3-hydroxy-N-phenylnaphthalene-2-carboxamide","C.I. Pigment Red 2","6041-94-7",{"$error":"#N/A"},"Clc1ccc(Cl)c(N\\N=C2\\C(=O)C(=Cc3ccccc23)C(=O)Nc2ccccc2)c1;Clc1ccc(Cl)c(N\\N=C2\\C(=O)C(=Cc3ccccc23)C(=O)Nc4ccccc4)c1",false,"norman;cp_cat","ZYRDEELLAPGMDN-UHFFFAOYSA-N","InChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,21H,(H,26,30)","Clc1ccc(c(c1)N=NC1C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccccc1)Cl","ZYRDEELLAPGMDN-BYYHNAKLSA-N","InChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,21H,(H,26,30)/b28-27+","Clc1ccc(c(c1)/N=N/C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccccc1)Cl","C23H15Cl2N3O2",0,"435.05413217","436.061408622","458.04335325","453.087957728","434.046855718",494.067985086,5.893,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141835",{"$error":"#N/A"},"TRIBENDILOL",{"$error":"#N/A"},"96258-13-8",{"$error":"#N/A"},"COc1ccccc1OCCNCC(O)COc2cccc3n[nH]nc23",false,"cp_cat","ZYRINAZRTBCAEE-UHFFFAOYSA-N","InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)","COc1ccccc1OCCNCC(COc1cccc2c1n[nH]n2)O","ZYRINAZRTBCAEE-UHFFFAOYSA-N","InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)","COc1ccccc1OCCNCC(COc1cccc2c1n[nH]n2)O","C18H22N4O4",0,"358.164105224","359.171381676","381.153326304","376.197930782","357.156828772",417.17795814,3.056,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67272",{"$error":"#N/A"},"Dihydrogen 3-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulphonatophenyl]amino]-7-[ethyl[(3-sulphonatophenyl)methyl]amino]-5-(4-sulphonatophenyl)phenazinium",{"$error":"#N/A"},"42950-36-7",{"$error":"#N/A"},"CCN(Cc1cccc(c1)[S](O)(=O)=O)c2ccc3nc4ccc(Nc5ccc(Nc6nc(Cl)nc(Cl)n6)cc5[S](O)(=O)=O)cc4[n+](c7ccc(cc7)[S]([O-])(=O)=O)c3c2",false,"reach_annex_iii","ZYRLHXUVYPJAID-UHFFFAOYSA-O","InChI=1S/C36H28Cl2N8O9S3/c1-2-45(20-21-4-3-5-27(16-21)57(50,51)52)25-10-15-29-32(19-25)46(24-8-11-26(12-9-24)56(47,48)49)31-17-22(6-13-28(31)41-29)39-30-14-7-23(18-33(30)58(53,54)55)40-36-43-34(37)42-35(38)44-36/h3-19H,2,20H2,1H3,(H4,40,41,42,43,44,47,48,49,50,51,52,53,54,55)/p+1","CCN(c1ccc2c(c1)[n+](c1ccc(cc1)S(=O)(=O)O)c1c(n2)ccc(c1)Nc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Cl)Cc1cccc(c1)S(=O)(=O)O","ZYRLHXUVYPJAID-UHFFFAOYSA-O","InChI=1S/C36H28Cl2N8O9S3/c1-2-45(20-21-4-3-5-27(16-21)57(50,51)52)25-10-15-29-32(19-25)46(24-8-11-26(12-9-24)56(47,48)49)31-17-22(6-13-28(31)41-29)39-30-14-7-23(18-33(30)58(53,54)55)40-36-43-34(37)42-35(38)44-36/h3-19H,2,20H2,1H3,(H4,40,41,42,43,44,47,48,49,50,51,52,53,54,55)/p+1","CCN(c1ccc2c(c1)[n+](c1ccc(cc1)S(=O)(=O)O)c1c(n2)ccc(c1)Nc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Cl)Cc1cccc(c1)S(=O)(=O)O","C36H29Cl2N8O9S3",1,"883.059667198","884.06694365","906.048888278","901.093492756","882.052390746",942.073520114,6.501,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33624",{"$error":"#N/A"},"Pyriclor",{"$error":"#N/A"},"1970-40-7",{"$error":"#N/A"},"ClC1=C(Cl)C(=O)C(=CN1)Cl",false,"cp_cat","ZYRSEIOSCRELGE-UHFFFAOYSA-N","InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1,3H","ClC1=CN=C(C(C1=O)Cl)Cl","ZYRSEIOSCRELGE-UHFFFAOYSA-N","InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1,3H","ClC1=CN=C(C(C1=O)Cl)Cl","C5H2Cl3N1O1",0,"196.920196824","197.927473276","219.909417904","214.954022382","195.912920372",255.93404974,0.505,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102643","102644","Phenol, 3-[2-(acetyloxy)ethoxy]-","2-(3-hydroxyphenoxy)ethyl acetate","68140-43-2",{"$error":"#N/A"},"CC(=O)OCCOC1=CC=CC(O)=C1;CC(=O)OCCOc1cccc(O)c1",false,"kemimarket;reach_annex_iii","ZYRWJVKYFMVBHB-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-8(11)13-5-6-14-10-4-2-3-9(12)7-10/h2-4,7,12H,5-6H2,1H3","CC(=O)OCCOc1cccc(c1)O","ZYRWJVKYFMVBHB-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-8(11)13-5-6-14-10-4-2-3-9(12)7-10/h2-4,7,12H,5-6H2,1H3","CC(=O)OCCOc1cccc(c1)O","C10H12O4",0,"196.073558864","197.080835316","219.062779944","214.107384422","195.066282412",255.08741178,1.562,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113398",{"$error":"#N/A"},"2,7-Naphthalenedisulfonic acid, 4-hydroxy-5-[[4-[[4-[(2-hydroxyethyl)amino]-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)azo]-7-sulfo-2-naphthalenyl]amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]azo]-, tetrasodium salt",{"$error":"#N/A"},"73398-51-3",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[Na+].COc1ccc(cc1N\\N=C/2C(=O)c3ccc(Nc4nc(NCCO)nc(Nc5cc(C)c(cc5OC)N=Nc6cc(cc7cc(cc(O)c67)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n4)cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O",false,"reach_annex_iii","ZYSCQORQOCKAIK-UHFFFAOYSA-N","InChI=1S/C40H36N10O17S4/c1-19-10-28(33(67-3)18-27(19)47-49-30-16-24(69(57,58)59)12-21-13-25(70(60,61)62)17-31(52)35(21)30)43-40-45-38(41-8-9-51)44-39(46-40)42-22-4-6-26-20(11-22)14-34(71(63,64)65)36(37(26)53)50-48-29-15-23(68(54,55)56)5-7-32(29)66-2/h4-7,10-18,36,51-52H,8-9H2,1-3H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46)","OCCNc1nc(nc(n1)Nc1cc(C)c(cc1OC)N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1cc(ccc1OC)S(=O)(=O)O)S(=O)(=O)O","ZYSCQORQOCKAIK-XPKIEUMYSA-N","InChI=1S/C40H36N10O17S4/c1-19-10-28(33(67-3)18-27(19)47-49-30-16-24(69(57,58)59)12-21-13-25(70(60,61)62)17-31(52)35(21)30)43-40-45-38(41-8-9-51)44-39(46-40)42-22-4-6-26-20(11-22)14-34(71(63,64)65)36(37(26)53)50-48-29-15-23(68(54,55)56)5-7-32(29)66-2/h4-7,10-18,36,51-52H,8-9H2,1-3H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46)/b49-47?,50-48+","OCCNc1nc(nc(n1)Nc1cc(C)c(cc1OC)N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc2c(c1)C=C(C(C2=O)/N=N/c1cc(ccc1OC)S(=O)(=O)O)S(=O)(=O)O","C40H36N10O17S4",0,"1056.114272712","1057.121549164","1079.103493792","1074.14809827","1055.10699626",1115.128125628,1.547,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64005",{"$error":"#N/A"},"N-((Vinyloxy)carbonyl)-L-tryptophan","N-[(vinyloxy)carbonyl]-L-tryptophan","39897-19-3",{"$error":"#N/A"},"OC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)OC=C",false,"kemimarket","ZYSDNTTYVOJEHJ-UHFFFAOYSA-N","InChI=1S/C14H14N2O4/c1-2-20-14(19)16-12(13(17)18)7-9-8-15-11-6-4-3-5-10(9)11/h2-6,8,12,15H,1,7H2,(H,16,19)(H,17,18)","C=COC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2","ZYSDNTTYVOJEHJ-LBPRGKRZSA-N","InChI=1S/C14H14N2O4/c1-2-20-14(19)16-12(13(17)18)7-9-8-15-11-6-4-3-5-10(9)11/h2-6,8,12,15H,1,7H2,(H,16,19)(H,17,18)/t12-/m0/s1","C=COC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2","C14H14N2O4",0,"274.095356948","275.1026334","297.084578028","292.129182506","273.088080496",333.109209864,1.795,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34710","34711","6-Methylindan-4-ol","6-methylindan-4-ol","20294-32-0",{"$error":"#N/A"},"CC1=CC2=C(CCC2)C(O)=C1;Cc1cc(O)c2CCCc2c1",false,"kemimarket;reach_annex_iii","ZYSDYEFSMQZMQA-UHFFFAOYSA-N","InChI=1S/C10H12O/c1-7-5-8-3-2-4-9(8)10(11)6-7/h5-6,11H,2-4H2,1H3","Cc1cc(O)c2c(c1)CCC2","ZYSDYEFSMQZMQA-UHFFFAOYSA-N","InChI=1S/C10H12O/c1-7-5-8-3-2-4-9(8)10(11)6-7/h5-6,11H,2-4H2,1H3","Cc1cc(O)c2c(c1)CCC2","C10H12O1",0,"148.088815004","149.096091456","171.078036084","166.122640562","147.081538552",207.10266792,2.735,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115371",{"$error":"#N/A"},"STANNANE,(2,4,6-TRIOXO-S-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRIS(TRIBUTYL-",{"$error":"#N/A"},"752-58-9",{"$error":"#N/A"},"CCCC[Sn](CCCC)(CCCC)|[N]1C(=O)[N](|[Sn](CCCC)(CCCC)CCCC)C(=O)[N](|[Sn](CCCC)(CCCC)CCCC)C1=O",false,"cp_cat","ZYSMIQUZIKICMV-UHFFFAOYSA-K","InChI=1S/9C4H9.C3H3N3O3.3Sn/c9*1-3-4-2;7-1-4-2(8)6-3(9)5-1;;;/h9*1,3-4H2,2H3;(H3,4,5,6,7,8,9);;;/q;;;;;;;;;;3*+1/p-3","CCCC[Sn](n1c(=O)n(c(=O)n(c1=O)[Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC","ZYSMIQUZIKICMV-UHFFFAOYSA-K","InChI=1S/9C4H9.C3H3N3O3.3Sn/c9*1-3-4-2;7-1-4-2(8)6-3(9)5-1;;;/h9*1,3-4H2,2H3;(H3,4,5,6,7,8,9);;;/q;;;;;;;;;;3*+1/p-3","CCCC[Sn](n1c(=O)n(c(=O)n(c1=O)[Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC","C39H81N3O3Sn3",0,"999.334377582","1000.341654034","1022.323598662","1017.36820314","998.32710113",1058.348230498,15.876," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44672",{"$error":"#N/A"},"Succinaldehyde dioxime",{"$error":"#N/A"},"2580-71-4",{"$error":"#N/A"},"O\\N=C/CC\\C=N/O",false,"reach_annex_iii","ZYSOYFWOBHAIBI-UHFFFAOYSA-N","InChI=1S/C4H8N2O2/c7-5-3-1-2-4-6-8/h1-4H2","O=NCCCCN=O","ZYSOYFWOBHAIBI-UHFFFAOYSA-N","InChI=1S/C4H8N2O2/c7-5-3-1-2-4-6-8/h1-4H2","O=NCCCCN=O","C4H8N2O2",0,"116.058577516","117.065853968","139.047798596","134.092403074","115.051301064",175.072430432,0.166,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["74313","135012","7-amino-2-naphthol hydrochloride","7-amino-2-naphthol;2-Amino-7-naphthol","51761-16-1","93-36-7","[Cl-].[NH3+]c1ccc2cccc(O)c2c1",false,"reach_annex_iii","ZYSOYLBBCYWEMB-UHFFFAOYSA-N","InChI=1S/C10H9NO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6,12H,11H2","Nc1ccc2c(c1)c(O)ccc2","ZYSOYLBBCYWEMB-UHFFFAOYSA-N","InChI=1S/C10H9NO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6,12H,11H2","Nc1ccc2c(c1)c(O)ccc2","C10H9N1O1",0,"159.068413918","160.07569037","182.057634998","177.102239476","158.061137466",218.082266834,2.065,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["35242",{"$error":"#N/A"},"benzyl lactate","Benzyl lactate","2051-96-9",{"$error":"#N/A"},"CC(O)C(=O)OCc1ccccc1",false,"efsa;reach_annex_iii;cp_cat","ZYTLPUIDJRKAAM-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3","CC(C(=O)OCc1ccccc1)O","ZYTLPUIDJRKAAM-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3","CC(C(=O)OCc1ccccc1)O","C10H12O3",0,"180.078644244","181.085920696","203.067865324","198.112469802","179.071367792",239.09249716,1.44,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72183",{"$error":"#N/A"},"(±)-(1a,2ß,5a)-5-methyl-2-(1-methylvinyl)cyclohexan-1-ol","(Â±)-Isopulegol","50373-36-9",{"$error":"#N/A"},"C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C",false,"kemimarket;reach_annex_iii","ZYTMANIQRDEHIO-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3","CC1CCC(C(C1)O)C(=C)C","ZYTMANIQRDEHIO-KXUCPTDWSA-N","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1","C[C@@H]1CC[C@H]([C@@H](C1)O)C(=C)C","C10H18O1",0,"154.135765196","155.143041648","177.124986276","172.169590754","153.128488744",213.149618112,2.395,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118184","131105;131106","5-methyl-2-(1-methylvinyl)cyclohexan-1-ol","5-Methyl-2-(prop-1-en-2-yl)cyclohexanol;Isopulegol;1R,2S,5R-isopulegone;isopulegol","7786-67-6","89-79-2","CC1CCC(C(O)C1)C(C)=C;CC1CCC(C(C1)O)C(=C)C",false,"kemimarket;cp_cat;efsa;norman","ZYTMANIQRDEHIO-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3","CC1CCC(C(C1)O)C(=C)C","ZYTMANIQRDEHIO-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3","CC1CCC(C(C1)O)C(=C)C","C10H18O1",0,"154.135765196","155.143041648","177.124986276","172.169590754","153.128488744",213.149618112,2.395,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["131104",{"$error":"#N/A"},"Isopulegol","1R,2S,5R-isopulegone;isopulegol","89-79-2",{"$error":"#N/A"},"C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)=C",false,"eucosmetics;kemimarket;stoffident","ZYTMANIQRDEHIO-UHFFFAOYSA-N","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3","CC1CCC(C(C1)O)C(=C)C","ZYTMANIQRDEHIO-UTLUCORTSA-N","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1","C[C@@H]1CC[C@H]([C@H](C1)O)C(=C)C","C10H18O1",0,"154.135765196","155.143041648","177.124986276","172.169590754","153.128488744",213.149618112,2.395,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["76020",{"$error":"#N/A"},"N-DL-methionyl-DL-methionine",{"$error":"#N/A"},"52715-93-2",{"$error":"#N/A"},"CSCCC(N)C(=O)NC(CCSC)C(O)=O",false,"reach_annex_iii","ZYTPOUNUXRBYGW-UHFFFAOYSA-N","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)","CSCCC(C(=O)NC(C(=O)O)CCSC)N","ZYTPOUNUXRBYGW-UHFFFAOYSA-N","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)","CSCCC(C(=O)NC(C(=O)O)CCSC)N","C10H20N2O3S2",0,"280.09153398","281.098810432","303.08075506","298.125359538","279.084257528",339.105386896,-1.184,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["14801",{"$error":"#N/A"},"17,21-dihydroxy-16a-methylpregna-1,4,9(11)-triene-3,20-dione",{"$error":"#N/A"},"13209-41-1",{"$error":"#N/A"},"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO",false,"reach_annex_iii","ZYTXTXAMMDTYDQ-UHFFFAOYSA-N","InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3","OCC(=O)C1(O)C(C)CC2C1(C)CC=C1C2CCC2=CC(=O)C=CC12C","ZYTXTXAMMDTYDQ-DGEXFFLYSA-N","InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1","OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C","C22H28O4",0,"356.198759376","357.206035828","379.187980456","374.232584934","355.191482924",415.212612292,2.487,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93237","93238","Octacosane (C28)","Octacosane;octacosane","630-02-4",{"$error":"#N/A"},"C(CCCCCCCCCCCCCC)CCCCCCCCCCCCC;CCCCCCCCCCCCCCCCCCCCCCCCCCCC",false,"norman;kemimarket;nemilist;normanct15;reach_annex_iii;cp_cat","ZYURHZPYMFLWSH-UHFFFAOYSA-N","InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3","CCCCCCCCCCCCCCCCCCCCCCCCCCCC","ZYURHZPYMFLWSH-UHFFFAOYSA-N","InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3","CCCCCCCCCCCCCCCCCCCCCCCCCCCC","C28H58",0,"394.453851856","395.461128308","417.443072936","412.487677414","393.446575404",453.467704772,16.272,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127970",{"$error":"#N/A"},"2,2'-((4-Formyl-3-methylphenyl)imino)diethyl diacetate","2,2'-[(4-formyl-3-methylphenyl)imino]diethyl diacetate","85439-03-8",{"$error":"#N/A"},"CC(=O)OCCN(CCOC(C)=O)C1=CC(C)=C(C=O)C=C1",false,"kemimarket","ZYVAZLMINRGIDY-UHFFFAOYSA-N","InChI=1S/C16H21NO5/c1-12-10-16(5-4-15(12)11-18)17(6-8-21-13(2)19)7-9-22-14(3)20/h4-5,10-11H,6-9H2,1-3H3","O=Cc1ccc(cc1C)N(CCOC(=O)C)CCOC(=O)C","ZYVAZLMINRGIDY-UHFFFAOYSA-N","InChI=1S/C16H21NO5/c1-12-10-16(5-4-15(12)11-18)17(6-8-21-13(2)19)7-9-22-14(3)20/h4-5,10-11H,6-9H2,1-3H3","O=Cc1ccc(cc1C)N(CCOC(=O)C)CCOC(=O)C","C16H21N1O5",0,"307.141972782","308.149249234","330.131193862","325.17579834","306.13469633",366.155825698,2.426,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["29895",{"$error":"#N/A"},"Trisodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate",{"$error":"#N/A"},"17752-85-1",{"$error":"#N/A"},"[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1cc(Nc2nc(Cl)nc(Cl)n2)c3C(=O)C(=N/Nc4ccccc4[S]([O-])(=O)=O)\\C(=Cc3c1)[S]([O-])(=O)=O",false,"reach_annex_iii","ZYVHVRHEIQMYHY-UHFFFAOYSA-N","InChI=1S/C19H12Cl2N6O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,15H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,22,23,24,25)","Clc1nc(nc(n1)Cl)Nc1cc(cc2c1C(=O)C(C(=C2)S(=O)(=O)O)N=Nc1ccccc1S(=O)(=O)O)S(=O)(=O)O","ZYVHVRHEIQMYHY-CYYJNZCTSA-N","InChI=1S/C19H12Cl2N6O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,15H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,22,23,24,25)/b27-26+","Clc1nc(nc(n1)Cl)Nc1cc(cc2c1C(=O)C(C(=C2)S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O","C19H12Cl2N6O10S3",0,"649.915408254","650.922684706","672.904629334","667.949233812","648.908131802",708.92926117,-0.264,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119454",{"$error":"#N/A"},"3-hydroxy-4-[(2-methyl-4-nitrophenyl)azo]-N-(p-tolyl)naphthalene-2-carboxamide",{"$error":"#N/A"},"79665-27-3",{"$error":"#N/A"},"Cc1ccc(NC(=O)C2=Cc3ccccc3C(=N/Nc4ccc(cc4C)[N+]([O-])=O)/C2=O)cc1",false,"reach_annex_iii","ZYVQTDJJASVYJH-UHFFFAOYSA-N","InChI=1S/C25H20N4O4/c1-15-7-9-18(10-8-15)26-25(31)21-14-17-5-3-4-6-20(17)23(24(21)30)28-27-22-12-11-19(29(32)33)13-16(22)2/h3-14,23H,1-2H3,(H,26,31)","Cc1ccc(cc1)NC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1ccc(cc1C)[N+](=O)[O-]","ZYVQTDJJASVYJH-BYYHNAKLSA-N","InChI=1S/C25H20N4O4/c1-15-7-9-18(10-8-15)26-25(31)21-14-17-5-3-4-6-20(17)23(24(21)30)28-27-22-12-11-19(29(32)33)13-16(22)2/h3-14,23H,1-2H3,(H,26,31)/b28-27+","Cc1ccc(cc1)NC(=O)C1=Cc2ccccc2C(C1=O)/N=N/c1ccc(cc1C)[N+](=O)[O-]","C25H20N4O4",0,"440.14845516","441.155731612","463.13767624","458.182280718","439.141178708",499.162308076,5.204,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["109284",{"$error":"#N/A"},"Chromomycin A3","3D-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-a-L-arabino-hexopyranosyl)-7-methylolivomycin D","7059-24-7",{"$error":"#N/A"},"CO[C@@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@@H]2C[C@@H](O[C@H](C)[C@@H]2OC(C)=O)Oc3cc4cc5C[C@@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)[C@H](O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)c5c(O)c4c(O)c3C",false,"reach_annex_iii","ZYVSOIYQKUDENJ-UHFFFAOYSA-N","InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3","COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O","ZYVSOIYQKUDENJ-WKSBCEQHSA-N","InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1","CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H]([C@H](O5)C)OC)[C@H]([C@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)O)O)C)C(=O)[C@H]([C@H](O)C)O","C57H82O26",0,"1182.509432744","1183.516709196","1205.498653824","1200.543258302","1181.502156292",1241.52328566,0.746999999999999,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["17045","17046;17047","Bucarpolate","bucarpolate","136-63-0",{"$error":"#N/A"},"CCCCOCCOCCOC(=O)C1=CC2=C(OCO2)C=C1;CCCCOCCOCCOC(=O)c1ccc2c(c1)OCO2;CCCCOCCOCCOC(=O)c1ccc2OCOc2c1",false,"normanct15;norman;cp_cat","ZYVTYOMVFLAPLX-UHFFFAOYSA-N","InChI=1S/C16H22O6/c1-2-3-6-18-7-8-19-9-10-20-16(17)13-4-5-14-15(11-13)22-12-21-14/h4-5,11H,2-3,6-10,12H2,1H3","CCCCOCCOCCOC(=O)c1ccc2c(c1)OCO2","ZYVTYOMVFLAPLX-UHFFFAOYSA-N","InChI=1S/C16H22O6/c1-2-3-6-18-7-8-19-9-10-20-16(17)13-4-5-14-15(11-13)22-12-21-14/h4-5,11H,2-3,6-10,12H2,1H3","CCCCOCCOCCOC(=O)c1ccc2c(c1)OCO2","C16H22O6",0,"310.141638424","311.148914876","333.130859504","328.175463982","309.134361972",369.15549134,2.417,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["141726",{"$error":"#N/A"},"2-(Diisopropylamino)ethanol","2-diisopropylaminoethanol","96-80-0",{"$error":"#N/A"},"CC(C)N(CCO)C(C)C",false,"kemimarket;tox21sl;toxcast;reach_annex_iii;cp_cat","ZYWUVGFIXPNBDL-UHFFFAOYSA-N","InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3","OCCN(C(C)C)C(C)C","ZYWUVGFIXPNBDL-UHFFFAOYSA-N","InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3","OCCN(C(C)C)C(C)C","C8H19N1O1",0,"145.146664238","146.15394069","168.135885318","163.180489796","144.139387786",204.160517154,1.12,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70430","70431;70432;105669","3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-yl","2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one;CI 73000;Indigo;INDIGO","482-89-3","68651-46-7","O=C1\\C(Nc2ccccc12)=C/3Nc4ccccc4C3=O;O=C1\\C(Nc2ccccc12)=C1\\Nc2ccccc2C1=O;O=C1C(NC2=C1C=CC=C2)=C1NC2=C(C=CC=C2)C1=O;O=C1\\C(Nc2ccccc12)=C\\3Nc4ccccc4C3=O",false,"cosing;cp_cat;oecd_hpv;norman;eucosmetics;kemimarket;stoffident;tox21sl","ZYXBTFUCIUWLOM-UHFFFAOYSA-N","InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,13,17H","O=C1C(=Nc2c1cccc2)C1Nc2c(C1=O)cccc2","ZYXBTFUCIUWLOM-UHFFFAOYSA-N","InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,13,17H","O=C1C(=Nc2c1cccc2)C1Nc2c(C1=O)cccc2","C16H10N2O2",0,"262.07422758","263.081504032","285.06344866","280.108053138","261.066951128",321.088080496,1.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71321",{"$error":"#N/A"},"4,5-dihydroxy-1-(hydroxymethyl)-3-octadecylimidazolidin-2-one",{"$error":"#N/A"},"49686-00-2",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCN1C(O)C(O)N(CO)C1=O",false,"reach_annex_iii","ZYXBWVMDAHODGC-UHFFFAOYSA-N","InChI=1S/C22H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(26)21(27)24(19-25)22(23)28/h20-21,25-27H,2-19H2,1H3","CCCCCCCCCCCCCCCCCCN1C(=O)N(C(C1O)O)CO","ZYXBWVMDAHODGC-UHFFFAOYSA-N","InChI=1S/C22H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(26)21(27)24(19-25)22(23)28/h20-21,25-27H,2-19H2,1H3","CCCCCCCCCCCCCCCCCCN1C(=O)N(C(C1O)O)CO","C22H44N2O4",0,"400.330107908","401.33738436","423.319328988","418.363933466","399.322831456",459.343960824,8.385,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6873",{"$error":"#N/A"},"Oxacyclohexadec-12-en-2-one, (12E)-","Mixture of &lt;BR/&gt;(E)-Oxacyclohexadec-12-en-2-one; &lt;(E)-Oxacyclohexadec-13-en-2-one;a) (Z)-Oxacyclohexadec-(12)-en-2-one and &lt;b) (Z)-Oxacyclohexadec-(13)-en-2-one","111879-80-2",{"$error":"#N/A"},"O=C1CCCCCCCCC\\C=C\\CCCO1",false,"kemimarket","ZYXGECMFJMLZNA-UHFFFAOYSA-N","InChI=1S/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h6,8H,1-5,7,9-14H2","O=C1CCCCCCCCCC=CCCCO1","ZYXGECMFJMLZNA-UHFFFAOYSA-N","InChI=1S/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h6,8H,1-5,7,9-14H2","O=C1CCCCCCCCCC=CCCCO1\t|t:6|","C15H26O2",0,"238.193280072","239.200556524","261.182501152","256.22710563","237.18600362",297.207132988,5.54,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["36688",{"$error":"#N/A"},"LUSAPERIDONE",{"$error":"#N/A"},"214548-46-6",{"$error":"#N/A"},"CC1=C(CCN2CCc3oc4ccccc4c3C2)C(=O)N5C=CC=CC5=N1",false,"cp_cat","ZYXHQIPQIKTEDI-UHFFFAOYSA-N","InChI=1S/C22H21N3O2/c1-15-16(22(26)25-11-5-4-8-21(25)23-15)9-12-24-13-10-20-18(14-24)17-6-2-3-7-19(17)27-20/h2-8,11H,9-10,12-14H2,1H3","Cc1nc2ccccn2c(=O)c1CCN1CCc2c(C1)c1ccccc1o2","ZYXHQIPQIKTEDI-UHFFFAOYSA-N","InChI=1S/C22H21N3O2/c1-15-16(22(26)25-11-5-4-8-21(25)23-15)9-12-24-13-10-20-18(14-24)17-6-2-3-7-19(17)27-20/h2-8,11H,9-10,12-14H2,1H3","Cc1nc2ccccn2c(=O)c1CCN1CCc2c(C1)c1ccccc1o2","C22H21N3O2",0,"359.163376942","360.170653394","382.152598022","377.1972025","358.15610049",418.177229858,3.198,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117932",{"$error":"#N/A"},"Butanoic acid, 3-oxo-, 2-methylpropyl ester","Isobutyl acetoacetate;isobutyl acetoacetate","7779-75-1",{"$error":"#N/A"},"CC(C)COC(=O)CC(C)=O",false,"kemimarket","ZYXNLVMBIHVDRH-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3","CC(COC(=O)CC(=O)C)C","ZYXNLVMBIHVDRH-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3","CC(COC(=O)CC(=O)C)C","C8H14O3",0,"158.094294308","159.10157076","181.083515388","176.128119866","157.087017856",217.108147224,1.365,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97919",{"$error":"#N/A"},"4,4,5-trimethylhexan-1-ol",{"$error":"#N/A"},"65502-61-6",{"$error":"#N/A"},"CC(C)C(C)(C)CCCO",false,"reach_annex_iii","ZYXQELDKUPEKLK-UHFFFAOYSA-N","InChI=1S/C9H20O/c1-8(2)9(3,4)6-5-7-10/h8,10H,5-7H2,1-4H3","OCCCC(C(C)C)(C)C","ZYXQELDKUPEKLK-UHFFFAOYSA-N","InChI=1S/C9H20O/c1-8(2)9(3,4)6-5-7-10/h8,10H,5-7H2,1-4H3","OCCCC(C(C)C)(C)C","C9H20O1",0,"144.15141526","145.158691712","167.14063634","162.185240818","143.144138808",203.165268176,3.611,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["95839","133709","esaprazole","N-cyclohexylpiperazine-1-acetamide monohydrochloride","64204-55-3","91290-76-5","[H+].[Cl-].NC(=O)CN1CCN(CC1)C2CCCCC2",false,"cp_cat;reach_annex_iii","ZYYGJMCGJDUMOT-UHFFFAOYSA-N","InChI=1S/C12H23N3O/c13-12(16)10-14-6-8-15(9-7-14)11-4-2-1-3-5-11/h11H,1-10H2,(H2,13,16)","NC(=O)CN1CCN(CC1)C1CCCCC1","ZYYGJMCGJDUMOT-UHFFFAOYSA-N","InChI=1S/C12H23N3O/c13-12(16)10-14-6-8-15(9-7-14)11-4-2-1-3-5-11/h11H,1-10H2,(H2,13,16)","NC(=O)CN1CCN(CC1)C1CCCCC1","C12H23N3O1",0,"225.184112386","226.191388838","248.173333466","243.217937944","224.176835934",284.197965302,0.188,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97407",{"$error":"#N/A"},"Ethyl amidinomethylcarbamate, dimethyl derivative",{"$error":"#N/A"},"65150-83-6",{"$error":"#N/A"},"CCOC(=O)NCC(NC)=NC",false,"reach_annex_iii","ZYYMSGZAJCHIJT-UHFFFAOYSA-N","InChI=1S/C7H15N3O2/c1-4-12-7(11)10-5-6(8-2)9-3/h4-5H2,1-3H3,(H,8,9)(H,10,11)","CCOC(=O)NCC(=NC)NC","ZYYMSGZAJCHIJT-UHFFFAOYSA-N","InChI=1S/C7H15N3O2/c1-4-12-7(11)10-5-6(8-2)9-3/h4-5H2,1-3H3,(H,8,9)(H,10,11)","CCOC(=O)NCC(=NC)NC","C7H15N3O2",0,"173.11642675","174.123703202","196.10564783","191.150252308","172.109150298",232.130279666,0.112,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["130880",{"$error":"#N/A"},"2,2',3,3',4,5,6'-Heptabromobiphenyl",{"$error":"#N/A"},"88700-04-3",{"$error":"#N/A"},"BrC1=CC=C(Br)C(=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br",false,"t3db","ZYYNNJQZIKFCEI-UHFFFAOYSA-N","InChI=1S/C12H3Br7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H","Brc1c(Br)cc(c(c1Br)Br)c1c(Br)ccc(c1Br)Br","ZYYNNJQZIKFCEI-UHFFFAOYSA-N","InChI=1S/C12H3Br7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H","Brc1c(Br)cc(c(c1Br)Br)c1c(Br)ccc(c1Br)Br","C12H3Br7",0,"699.451840396","700.459116848","722.441061476","717.485665954","698.444563944",758.465693312,9.548,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1307",{"$error":"#N/A"},"Microcystin LR","[Name confidential or not available];Microcystin-LR","101043-37-2",{"$error":"#N/A"},"CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O",false,"reach_annex_iii","ZYZCGGRZINLQBL-UHFFFAOYSA-N","InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)","COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1","ZYZCGGRZINLQBL-GWRQVWKTSA-N","InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1","CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)\\C)C)Cc1ccccc1","C49H74N10O12",0,"994.548767908","995.55604436","1017.537988988","1012.582593466","993.541491456",1053.562620824,0.55,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1306",{"$error":"#N/A"},"Microcystin LR","[Name confidential or not available];Microcystin-LR","101043-37-2",{"$error":"#N/A"},"CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\\C=C(/C)\\C=C\\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O",false,"algaltox;massbankref;mzclouddb;nemilist;normanpri;stoffident;toxcast","ZYZCGGRZINLQBL-UHFFFAOYSA-N","InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)","COC(C(C=C(C=CC1NC(=O)C(CCCNC(=N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1","ZYZCGGRZINLQBL-JCGNTXOTSA-N","InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37+,38-,40+/m0/s1","CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)\\C)C)Cc1ccccc1","C49H74N10O12",0,"994.548767908","995.55604436","1017.537988988","1012.582593466","993.541491456",1053.562620824,1.211,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1308","1309","Microcystin LR","[Name confidential or not available];Microcystin-LR","101043-37-2",{"$error":"#N/A"},"COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O;COC(Cc1ccccc1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O",false,"t3db;norman","ZYZCGGRZINLQBL-UHFFFAOYSA-N","InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)","COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1","ZYZCGGRZINLQBL-UHFFFAOYSA-N","InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)","COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1","C49H74N10O12",0,"994.548767908","995.55604436","1017.537988988","1012.582593466","993.541491456",1053.562620824,0.55,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63824","79201","Methyl 2-[4-[(2-methylallyl)amino]phenyl]propionate hydrochloride","Methyl 2-[4-[(2-methylallyl)amino]phenyl]propionate","39718-75-7","54362-72-0","[H+].[Cl-].COC(=O)C(C)c1ccc(NCC(C)=C)cc1;COC(=O)C(C)c1ccc(NCC(C)=C)cc1",false,"reach_annex_iii","ZYZOATXKGVZVGM-UHFFFAOYSA-N","InChI=1S/C14H19NO2/c1-10(2)9-15-13-7-5-12(6-8-13)11(3)14(16)17-4/h5-8,11,15H,1,9H2,2-4H3","COC(=O)C(c1ccc(cc1)NCC(=C)C)C","ZYZOATXKGVZVGM-UHFFFAOYSA-N","InChI=1S/C14H19NO2/c1-10(2)9-15-13-7-5-12(6-8-13)11(3)14(16)17-4/h5-8,11,15H,1,9H2,2-4H3","COC(=O)C(c1ccc(cc1)NCC(=C)C)C","C14H19N1O2",0,"233.141578858","234.14885531","256.130799938","251.175404416","232.134302406",292.155431774,2.096,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118390","118391","3-(Methylamino)-1-benzoxepin-5(2H)-one","3-(methylamino)-1-benzoxepin-5(2H)-one","77956-39-9",{"$error":"#N/A"},"CNC1=CC(=O)C2=CC=CC=C2OC1;CNC1=CC(=O)c2ccccc2OC1",false,"kemimarket;reach_annex_iii","ZYZODNLNZATWRM-UHFFFAOYSA-N","InChI=1S/C11H11NO2/c1-12-8-6-10(13)9-4-2-3-5-11(9)14-7-8/h2-5H,6-7H2,1H3","CN=C1COc2c(C(=O)C1)cccc2","ZYZODNLNZATWRM-XYOKQWHBSA-N","InChI=1S/C11H11NO2/c1-12-8-6-10(13)9-4-2-3-5-11(9)14-7-8/h2-5H,6-7H2,1H3/b12-8+","C/N=C\\1/COc2c(C(=O)C1)cccc2","C11H11N1O2",0,"189.078978602","190.086255054","212.068199682","207.11280416","188.07170215",248.092831518,1.116,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68733",{"$error":"#N/A"},"3-(fluorosulphonyl)benzoyl chloride",{"$error":"#N/A"},"454-93-3",{"$error":"#N/A"},"F[S](=O)(=O)c1cccc(c1)C(Cl)=O",false,"reach_annex_iii","ZYZOMPZZWUWKLH-UHFFFAOYSA-N","InChI=1S/C7H4ClFO3S/c8-7(10)5-2-1-3-6(4-5)13(9,11)12/h1-4H","ClC(=O)c1cccc(c1)S(=O)(=O)F","ZYZOMPZZWUWKLH-UHFFFAOYSA-N","InChI=1S/C7H4ClFO3S/c8-7(10)5-2-1-3-6(4-5)13(9,11)12/h1-4H","ClC(=O)c1cccc(c1)S(=O)(=O)F","C7H4Cl1F1O3S1",0,"221.955370628","222.96264708","244.944591708","239.989196186","220.948094176",280.969223544,1.663,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["63714","63715","3-Chloro-4-hydroxyaniline","4-Amino-2-chlorophenol","3964-52-1",{"$error":"#N/A"},"NC1=CC(Cl)=C(O)C=C1;Nc1ccc(O)c(Cl)c1",false,"kemimarket;reach_annex_iii","ZYZQSCWSPFLAFM-UHFFFAOYSA-N","InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2","Nc1ccc(c(c1)Cl)O","ZYZQSCWSPFLAFM-UHFFFAOYSA-N","InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2","Nc1ccc(c(c1)Cl)O","C6H6Cl1N1O1",0,"143.013791532","144.021067984","166.003012612","161.04761709","142.00651508",202.027644448,1.421,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115836","115837","Dibenzyl oxalate","[Name confidential or not available]","7579-36-4",{"$error":"#N/A"},"O=C(OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1;O=C(OCc1ccccc1)C(=O)OCc2ccccc2",false,"kemimarket;reach_annex_iii","ZYZXGWGQYNTGAU-UHFFFAOYSA-N","InChI=1S/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2","O=C(C(=O)OCc1ccccc1)OCc1ccccc1","ZYZXGWGQYNTGAU-UHFFFAOYSA-N","InChI=1S/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2","O=C(C(=O)OCc1ccccc1)OCc1ccccc1","C16H14O4",0,"270.089208928","271.09648538","293.078430008","288.123034486","269.081932476",329.103061844,3.374,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102692",{"$error":"#N/A"},"10-hydroxy-3,6,10-trimethylundec-3-en-2-one",{"$error":"#N/A"},"68141-19-5",{"$error":"#N/A"},"CC(CCCC(C)(C)O)C\\C=C(/C)C(C)=O",false,"reach_annex_iii;cp_cat","ZYZZYMDGACMDKZ-UHFFFAOYSA-N","InChI=1S/C14H26O2/c1-11(7-6-10-14(4,5)16)8-9-12(2)13(3)15/h9,11,16H,6-8,10H2,1-5H3","CC(CC=C(C(=O)C)C)CCCC(O)(C)C","ZYZZYMDGACMDKZ-FMIVXFBMSA-N","InChI=1S/C14H26O2/c1-11(7-6-10-14(4,5)16)8-9-12(2)13(3)15/h9,11,16H,6-8,10H2,1-5H3/b12-9+","CC(C/C=C(/C(=O)C)\\C)CCCC(O)(C)C","C14H26O2",0,"226.193280072","227.200556524","249.182501152","244.22710563","225.18600362",285.207132988,3.539,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73324",{"$error":"#N/A"},"Ethyl N-(2,3-dimethyl-2-isopropyl-1-oxobutyl)glycinate","Ethyl N-[2,3-dimethyl-2-isopropyl-1-oxobutyl]glycinate","51115-68-5",{"$error":"#N/A"},"CCOC(=O)CNC(=O)C(C)(C(C)C)C(C)C",false,"kemimarket;reach_annex_iii","ZZAPENIYDFOWME-UHFFFAOYSA-N","InChI=1S/C13H25NO3/c1-7-17-11(15)8-14-12(16)13(6,9(2)3)10(4)5/h9-10H,7-8H2,1-6H3,(H,14,16)","CCOC(=O)CNC(=O)C(C(C)C)(C(C)C)C","ZZAPENIYDFOWME-UHFFFAOYSA-N","InChI=1S/C13H25NO3/c1-7-17-11(15)8-14-12(16)13(6,9(2)3)10(4)5/h9-10H,7-8H2,1-6H3,(H,14,16)","CCOC(=O)CNC(=O)C(C(C)C)(C(C)C)C","C13H25N1O3",0,"243.18344367","244.190720122","266.17266475","261.217269228","242.176167218",302.197296586,2.737,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["23393",{"$error":"#N/A"},"Chlorotrimethylgermane",{"$error":"#N/A"},"1529-47-1",{"$error":"#N/A"},"C[Ge](C)(C)Cl",false,"kemimarket","ZZBNZZCHSNOXOH-UHFFFAOYSA-N","InChI=1S/C3H9ClGe/c1-5(2,3)4/h1-3H3","C[Ge](Cl)(C)C","ZZBNZZCHSNOXOH-UHFFFAOYSA-N","InChI=1S/C3H9ClGe/c1-5(2,3)4/h1-3H3","C[Ge](Cl)(C)C","C3H9Cl1Ge1",0,"153.960455798","154.96773225","176.949676878","171.994281356","152.953179346",212.974308714,2.096," TRUE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70919","70920","Chrysophanic acid-9-anthrone","1,8-dihydroxy-3-methylanthracen-9(10H)-one","491-58-7",{"$error":"#N/A"},"CC1=CC2=C(C(O)=C1)C(=O)C1=C(C2)C=CC=C1O;Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1",false,"kemimarket;reach_annex_iii;cp_cat","ZZBWSNKBZKPGAK-UHFFFAOYSA-N","InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3","Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O","ZZBWSNKBZKPGAK-UHFFFAOYSA-N","InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3","Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O","C15H12O3",0,"240.078644244","241.085920696","263.067865324","258.112469802","239.071367792",299.09249716,3.145,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["139921","139922","4-((5-Amino-2-methylphenyl)methyl)benzene-1,3-diamine","4-[(5-amino-2-methylphenyl)methyl]benzene-1,3-diamine","94213-33-9",{"$error":"#N/A"},"CC1=C(CC2=C(N)C=C(N)C=C2)C=C(N)C=C1;Cc1ccc(N)cc1Cc2ccc(N)cc2N",false,"kemimarket;reach_annex_iii","ZZCDIYKHQYWFKV-UHFFFAOYSA-N","InChI=1S/C14H17N3/c1-9-2-4-12(15)7-11(9)6-10-3-5-13(16)8-14(10)17/h2-5,7-8H,6,15-17H2,1H3","Nc1ccc(c(c1)N)Cc1cc(N)ccc1C","ZZCDIYKHQYWFKV-UHFFFAOYSA-N","InChI=1S/C14H17N3/c1-9-2-4-12(15)7-11(9)6-10-3-5-13(16)8-14(10)17/h2-5,7-8H,6,15-17H2,1H3","Nc1ccc(c(c1)N)Cc1cc(N)ccc1C","C14H17N3",0,"227.142247574","228.149524026","250.131468654","245.176073132","226.134971122",286.15610049,1.763,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["349",{"$error":"#N/A"},"2-(2-(2-(Hydroxymethoxy)ethoxy)ethoxy)ethanol","2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethanol","100208-37-5",{"$error":"#N/A"},"OCCOCCOCCOCO",false,"kemimarket;reach_annex_iii","ZZCFMIFSHLELND-UHFFFAOYSA-N","InChI=1S/C7H16O5/c8-1-2-10-3-4-11-5-6-12-7-9/h8-9H,1-7H2","OCOCCOCCOCCO","ZZCFMIFSHLELND-UHFFFAOYSA-N","InChI=1S/C7H16O5/c8-1-2-10-3-4-11-5-6-12-7-9/h8-9H,1-7H2","OCOCCOCCOCCO","C7H16O5",0,"180.099773612","181.107050064","203.088994692","198.13359917","179.09249716",239.113626528,-1.641,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["41176",{"$error":"#N/A"},"Sodium bis(2-hydroxyethyl) 5-sulphonatoisophthalate",{"$error":"#N/A"},"24019-46-3",{"$error":"#N/A"},"[Na+].OCCOC(=O)c1cc(cc(c1)[S]([O-])(=O)=O)C(=O)OCCO",false,"reach_annex_iii","ZZCGIOXIFVEBPK-UHFFFAOYSA-N","InChI=1S/C12H14O9S/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h5-7,13-14H,1-4H2,(H,17,18,19)","OCCOC(=O)c1cc(cc(c1)S(=O)(=O)O)C(=O)OCCO","ZZCGIOXIFVEBPK-UHFFFAOYSA-N","InChI=1S/C12H14O9S/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h5-7,13-14H,1-4H2,(H,17,18,19)","OCCOC(=O)c1cc(cc(c1)S(=O)(=O)O)C(=O)OCCO","C12H14O9S1",0,"334.035852758","335.04312921","357.025073838","352.069678316","333.028576306",393.049705674,-0.930000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["33601",{"$error":"#N/A"},"FARGLITAZAR",{"$error":"#N/A"},"196808-45-4",{"$error":"#N/A"},"Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5",false,"cp_cat","ZZCHHVUQYRMYLW-UHFFFAOYSA-N","InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)","OC(=O)C(Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1","ZZCHHVUQYRMYLW-HKBQPEDESA-N","InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1","OC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1","C34H30N2O5",0,"546.21547208","547.222748532","569.20469316","564.249297638","545.208195628",605.229324996,7.13,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["140161",{"$error":"#N/A"},"Isoundecyl methacrylate",{"$error":"#N/A"},"94247-04-8",{"$error":"#N/A"},"CC(C)CCCCCCCCOC(=O)C(C)=C",false,"kemimarket","ZZCMAAVCSRLUDI-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-13(2)11-9-7-5-6-8-10-12-17-15(16)14(3)4/h13H,3,5-12H2,1-2,4H3","CC(CCCCCCCCOC(=O)C(=C)C)C","ZZCMAAVCSRLUDI-UHFFFAOYSA-N","InChI=1S/C15H28O2/c1-13(2)11-9-7-5-6-8-10-12-17-15(16)14(3)4/h13H,3,5-12H2,1-2,4H3","CC(CCCCCCCCOC(=O)C(=C)C)C","C15H28O2",0,"240.208930136","241.216206588","263.198151216","258.242755694","239.201653684",299.222783052,5.986,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["117451",{"$error":"#N/A"},"(methoxymethyl)cyclododecane",{"$error":"#N/A"},"77352-27-3",{"$error":"#N/A"},"COCC1CCCCCCCCCCC1",false,"reach_annex_iii","ZZCPUTXODKGFBH-UHFFFAOYSA-N","InChI=1S/C14H28O/c1-15-13-14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-13H2,1H3","COCC1CCCCCCCCCCC1","ZZCPUTXODKGFBH-UHFFFAOYSA-N","InChI=1S/C14H28O/c1-15-13-14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-13H2,1H3","COCC1CCCCCCCCCCC1","C14H28O1",0,"212.214015516","213.221291968","235.203236596","230.247841074","211.206739064",271.227868432,5.879,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["131328","131329","(Furfurylthio)acetic acid","(furfurylthio)acetic acid","89639-87-2",{"$error":"#N/A"},"OC(=O)CSCC1=CC=CO1;OC(=O)CSCc1occc1",false,"kemimarket;reach_annex_iii","ZZDIHIJSUARXBQ-UHFFFAOYSA-N","InChI=1S/C7H8O3S/c8-7(9)5-11-4-6-2-1-3-10-6/h1-3H,4-5H2,(H,8,9)","OC(=O)CSCc1ccco1","ZZDIHIJSUARXBQ-UHFFFAOYSA-N","InChI=1S/C7H8O3S/c8-7(9)5-11-4-6-2-1-3-10-6/h1-3H,4-5H2,(H,8,9)","OC(=O)CSCc1ccco1","C7H8O3S1",0,"172.019414846","173.026691298","195.008635926","190.053240404","171.012138394",231.033267762,0.57,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["15393",{"$error":"#N/A"},"2,7-Naphthalenedisulfonic acid, 5-amino-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]-","5-amino-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulphonic acid;5-amino-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulfonic acid","13301-33-2",{"$error":"#N/A"},"NC1=CC(=CC2=CC(=C(N=NC3=C(O)C=CC(=C3)[N+]([O-])=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O",false,"kemimarket","ZZDLYKYIGJOAOW-UHFFFAOYSA-N","InChI=1S/C16H12N4O10S2/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30)","Oc1ccc(cc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]","ZZDLYKYIGJOAOW-UHFFFAOYSA-N","InChI=1S/C16H12N4O10S2/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30)","Oc1ccc(cc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]","C16H12N4O10S2",0,"483.999484084","485.006760536","506.988705164","502.033309642","482.992207632",543.013337,0.857,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114830","114831","7-Methyl-8-nitroquinoline","7-methyl-8-nitroquinoline","7471-63-8",{"$error":"#N/A"},"CC1=C(C2=C(C=CC=N2)C=C1)[N+]([O-])=O;Cc1ccc2cccnc2c1[N+]([O-])=O",false,"kemimarket;reach_annex_iii","ZZDTVYJYMRSNQL-UHFFFAOYSA-N","InChI=1S/C10H8N2O2/c1-7-4-5-8-3-2-6-11-9(8)10(7)12(13)14/h2-6H,1H3","[O-][N+](=O)c1c(C)ccc2c1nccc2","ZZDTVYJYMRSNQL-UHFFFAOYSA-N","InChI=1S/C10H8N2O2/c1-7-4-5-8-3-2-6-11-9(8)10(7)12(13)14/h2-6H,1H3","[O-][N+](=O)c1c(C)ccc2c1nccc2","C10H8N2O2",0,"188.058577516","189.065853968","211.047798596","206.092403074","187.051301064",247.072430432,2.243,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28320",{"$error":"#N/A"},"IPAMORELIN",{"$error":"#N/A"},"170851-70-4",{"$error":"#N/A"},"CC(C)(N)C(=O)N[C@@H](CC1C=NC=N1)C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc3ccc4ccccc4c3",false,"cp_cat","ZZDZNJNSVSSOAD-UHFFFAOYSA-N","InChI=1S/C38H49N9O5/c1-38(2,41)37(52)46-32(21-28-22-42-23-43-28)36(51)47-34(49)30(14-8-9-17-39)44-35(50)31(20-24-10-4-3-5-11-24)45-33(48)29(40)19-25-15-16-26-12-6-7-13-27(26)18-25/h3-7,10-13,15-16,18,22-23,28-32H,8-9,14,17,19-21,39-41H2,1-2H3,(H,44,50)(H,45,48)(H,46,52)(H,47,49,51)","NCCCCC(C(=O)NC(=O)C(NC(=O)C(N)(C)C)CC1C=NC=N1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc2c(c1)cccc2)N","ZZDZNJNSVSSOAD-KDEZDQJESA-N","InChI=1S/C38H49N9O5/c1-38(2,41)37(52)46-32(21-28-22-42-23-43-28)36(51)47-34(49)30(14-8-9-17-39)44-35(50)31(20-24-10-4-3-5-11-24)45-33(48)29(40)19-25-15-16-26-12-6-7-13-27(26)18-25/h3-7,10-13,15-16,18,22-23,28-32H,8-9,14,17,19-21,39-41H2,1-2H3,(H,44,50)(H,45,48)(H,46,52)(H,47,49,51)/t28?,29-,30+,31-,32+/m1/s1","NCCCC[C@@H](C(=O)NC(=O)[C@@H](NC(=O)C(N)(C)C)CC1C=NC=N1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)N","C38H49N9O5",0,"711.385665758","712.39294221","734.374886838","729.419491316","710.378389306",770.399518674,1.248,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["48942",{"$error":"#N/A"},"5a,6a-epoxy-3ß,17-dihydroxy-16a-methylpregnan-20-one 3-acetate",{"$error":"#N/A"},"2857-83-2",{"$error":"#N/A"},"C[C@@H]1C[C@H]2[C@@H]3CC4OC45C[C@H](CC[C@]5(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(C)=O)OC(C)=O",false,"reach_annex_iii","ZZEABJWXAVDRKW-UHFFFAOYSA-N","InChI=1S/C24H36O5/c1-13-10-19-17-11-20-23(29-20)12-16(28-15(3)26)6-8-21(23,4)18(17)7-9-22(19,5)24(13,27)14(2)25/h13,16-20,27H,6-12H2,1-5H3","CC(=O)OC1CCC2(C3(C1)OC3CC1C2CCC2(C1CC(C2(O)C(=O)C)C)C)C","ZZEABJWXAVDRKW-NTXICKLYSA-N","InChI=1S/C24H36O5/c1-13-10-19-17-11-20-23(29-20)12-16(28-15(3)26)6-8-21(23,4)18(17)7-9-22(19,5)24(13,27)14(2)25/h13,16-20,27H,6-12H2,1-5H3/t13-,16+,17-,18+,19+,20?,21-,22+,23?,24+/m1/s1","CC(=O)O[C@H]1CC[C@]2(C3(C1)OC3C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)C)C)C","C24H36O5",0,"404.256274252","405.263550704","427.245495332","422.29009981","403.2489978",463.270127168,3.156,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["4448",{"$error":"#N/A"},"2-ethoxyethyl laurate","Dodecanoic acid, 2-ethoxyethyl ester","106-13-8",{"$error":"#N/A"},"CCCCCCCCCCCC(=O)OCCOCC",false,"kemimarket;reach_annex_iii","ZZEVAQRDBLJTKL-UHFFFAOYSA-N","InChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-12-13-16(17)19-15-14-18-4-2/h3-15H2,1-2H3","CCCCCCCCCCCC(=O)OCCOCC","ZZEVAQRDBLJTKL-UHFFFAOYSA-N","InChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-12-13-16(17)19-15-14-18-4-2/h3-15H2,1-2H3","CCCCCCCCCCCC(=O)OCCOCC","C16H32O3",0,"272.235144884","273.242421336","295.224365964","290.268970442","271.227868432",331.2489978,5.848,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68982",{"$error":"#N/A"},"3-phenylbutyric acid",{"$error":"#N/A"},"4593-90-2",{"$error":"#N/A"},"CC(CC(O)=O)c1ccccc1",false,"reach_annex_iii;cp_cat","ZZEWMYILWXCRHZ-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)","CC(c1ccccc1)CC(=O)O","ZZEWMYILWXCRHZ-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)","CC(c1ccccc1)CC(=O)O","C10H12O2",0,"164.083729624","165.091006076","187.072950704","182.117555182","163.076453172",223.09758254,2.122,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6751",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"111493-74-4",{"$error":"#N/A"},"CCOC(=O)c1cn(C)nc1C(F)(F)F",false,"reach_annex_iii","ZZEXDJGNURSJOF-UHFFFAOYSA-N","InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3","CCOC(=O)c1cn(nc1C(F)(F)F)C","ZZEXDJGNURSJOF-UHFFFAOYSA-N","InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3","CCOC(=O)c1cn(nc1C(F)(F)F)C","C8H9F3N2O2",0,"222.061612148","223.0688886","245.050833228","240.095437706","221.054335696",281.075465064,1.754,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["45987","45988","4-Methyl-1-phenylpyrazolidin-3-one","4-methyl-1-phenyl-3-pyrazolidone","2654-57-1",{"$error":"#N/A"},"CC1CN(NC1=O)C1=CC=CC=C1;CC1CN(NC1=O)c2ccccc2",false,"kemimarket;reach_annex_iii;cp_cat","ZZEYCGJAYIHIAZ-UHFFFAOYSA-N","InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)","CC1CN(NC1=O)c1ccccc1","ZZEYCGJAYIHIAZ-UHFFFAOYSA-N","InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)","CC1CN(NC1=O)c1ccccc1","C10H12N2O1",0,"176.094963024","177.102239476","199.084184104","194.128788582","175.087686572",235.10881594,1.199,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144785",{"$error":"#N/A"},"Ethametsulfuron methyl metabolite (IN-N7469)",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CNc2nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)nc(O)n2",false,"efsa","ZZEYMBQEGCWGFZ-UHFFFAOYSA-N","InChI=1S/C13H14N6O6S/c1-14-10-15-11(17-12(21)16-10)18-13(22)19-26(23,24)8-6-4-3-5-7(8)9(20)25-2/h3-6H,1-2H3,(H4,14,15,16,17,18,19,21,22)","CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC","ZZEYMBQEGCWGFZ-UHFFFAOYSA-N","InChI=1S/C13H14N6O6S/c1-14-10-15-11(17-12(21)16-10)18-13(22)19-26(23,24)8-6-4-3-5-7(8)9(20)25-2/h3-6H,1-2H3,(H4,14,15,16,17,18,19,21,22)","CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC","C13H14N6O6S1",0,"382.069552958","383.07682941","405.058774038","400.103378516","381.062276506",441.083405874,1.058,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82408",{"$error":"#N/A"},"2-chloro-6-fluorobenzylic alcohol",{"$error":"#N/A"},"56456-50-9",{"$error":"#N/A"},"OCc1c(F)cccc1Cl",false,"reach_annex_iii","ZZFCUESFXBCRSC-UHFFFAOYSA-N","InChI=1S/C7H6ClFO/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2","OCc1c(F)cccc1Cl","ZZFCUESFXBCRSC-UHFFFAOYSA-N","InChI=1S/C7H6ClFO/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2","OCc1c(F)cccc1Cl","C7H6Cl1F1O1",0,"160.009120722","161.016397174","182.998341802","178.04294628","159.00184427",219.022973638,1.994,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["48548","48549","6-Bromo-5-methylimidazo[4,5-b]pyridine","6-bromo-5-methyl-1H-imidazo[4,5-b]pyridine","28279-41-6",{"$error":"#N/A"},"CC1=C(Br)C=C2N=CNC2=N1;Cc1nc2nc[nH]c2cc1Br",false,"kemimarket;reach_annex_iii","ZZFKQUTYXXPQBS-UHFFFAOYSA-N","InChI=1S/C7H6BrN3/c1-4-5(8)2-6-7(11-4)10-3-9-6/h2-3H,1H3,(H,9,10,11)","Brc1cc2nc[nH]c2nc1C","ZZFKQUTYXXPQBS-UHFFFAOYSA-N","InChI=1S/C7H6BrN3/c1-4-5(8)2-6-7(11-4)10-3-9-6/h2-3H,1H3,(H,9,10,11)","Brc1cc2nc[nH]c2nc1C","C7H6Br1N3",0,"210.974510122","211.981786574","233.963731202","229.00833568","209.96723367",269.988363038,1.906,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93412",{"$error":"#N/A"},"15-methyl-2,5,8,11,14-pentaoxahexadecane","15-Methyl-2,5,8,11,14-pentaoxahexadecane","63095-28-3",{"$error":"#N/A"},"COCCOCCOCCOCCOC(C)C",false,"kemimarket;reach_annex_iii","ZZFNGRIOLQBARJ-UHFFFAOYSA-N","InChI=1S/C12H26O5/c1-12(2)17-11-10-16-9-8-15-7-6-14-5-4-13-3/h12H,4-11H2,1-3H3","COCCOCCOCCOCCOC(C)C","ZZFNGRIOLQBARJ-UHFFFAOYSA-N","InChI=1S/C12H26O5/c1-12(2)17-11-10-16-9-8-15-7-6-14-5-4-13-3/h12H,4-11H2,1-3H3","COCCOCCOCCOCCOC(C)C","C12H26O5",0,"250.178023932","251.185300384","273.167245012","268.21184949","249.17074748",309.191876848,0.143,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114257",{"$error":"#N/A"},"Pent-2-enyl hexanoate","(Z)-pent-2-enyl hexanoate","74298-89-8",{"$error":"#N/A"},"CCCCCC(=O)OC\\C=C\\CC",false,"reach_annex_iii;cp_cat","ZZFNQLFGNVPSOG-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h6,8H,3-5,7,9-10H2,1-2H3","CCCCCC(=O)OCC=CCC","ZZFNQLFGNVPSOG-SOFGYWHQSA-N","InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h6,8H,3-5,7,9-10H2,1-2H3/b8-6+","CCCCCC(=O)OC/C=C/CC","C11H20O2",0,"184.14632988","185.153606332","207.13555096","202.180155438","183.139053428",243.160182796,3.804,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["114256",{"$error":"#N/A"},"Pent-2-enyl hexanoate","(Z)-pent-2-enyl hexanoate","74298-89-8",{"$error":"#N/A"},"CCCCCC(=O)OC\\C=C/CC",false,"efsa","ZZFNQLFGNVPSOG-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h6,8H,3-5,7,9-10H2,1-2H3","CCCCCC(=O)OCC=CCC","ZZFNQLFGNVPSOG-VURMDHGXSA-N","InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h6,8H,3-5,7,9-10H2,1-2H3/b8-6-","CCCCCC(=O)OC/C=C\\CC","C11H20O2",0,"184.14632988","185.153606332","207.13555096","202.180155438","183.139053428",243.160182796,3.804,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["97624","97625","DISODIUM STEARYL SUL- FOSUCCINATE","DISODIUM STEARYL SULFOSUCCINATE;Disodium 1-octadecyl 2-sulphonatosuccinate","65277-59-0",{"$error":"#N/A"},"[Na+].[Na+].CCCCCCCCCCCCCCCCCCOC(=O)C(CC([O-])=O)[S]([O-])(=O)=O",false,"norman;cosing;reach_annex_iii","ZZFUNQUTHVLHBV-UHFFFAOYSA-N","InChI=1S/C22H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22(25)20(19-21(23)24)30(26,27)28/h20H,2-19H2,1H3,(H,23,24)(H,26,27,28)","CCCCCCCCCCCCCCCCCCOC(=O)C(S(=O)(=O)O)CC(=O)O","ZZFUNQUTHVLHBV-UHFFFAOYSA-N","InChI=1S/C22H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22(25)20(19-21(23)24)30(26,27)28/h20H,2-19H2,1H3,(H,23,24)(H,26,27,28)","CCCCCCCCCCCCCCCCCCOC(=O)C(S(=O)(=O)O)CC(=O)O","C22H42O7S1",0,"450.265124414","451.272400866","473.254345494","468.298949972","449.257847962",509.27897733,7.327,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["83987",{"$error":"#N/A"},"Benzhydryl [2R-[1(R*),2a,3a]]-a-(isopropenyl)-4-oxo-3-[(phenoxyacetyl)amino]-2-[[(p-tolyl)sulphonyl]thio]azetidine-1-acetate",{"$error":"#N/A"},"57561-95-2",{"$error":"#N/A"},"CC(=C)[C@@H](N1[C@H](S[S](=O)(=O)c2ccc(C)cc2)C(NC(=O)COc3ccccc3)C1=O)C(=O)OC(c4ccccc4)c5ccccc5",false,"reach_annex_iii","ZZGBMZSDIUZQCL-UHFFFAOYSA-N","InChI=1S/C36H34N2O7S2/c1-24(2)32(36(41)45-33(26-13-7-4-8-14-26)27-15-9-5-10-16-27)38-34(40)31(37-30(39)23-44-28-17-11-6-12-18-28)35(38)46-47(42,43)29-21-19-25(3)20-22-29/h4-22,31-33,35H,1,23H2,2-3H3,(H,37,39)","Cc1ccc(cc1)S(=O)(=O)SC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)C(=C)C","ZZGBMZSDIUZQCL-AIHMXRNHSA-N","InChI=1S/C36H34N2O7S2/c1-24(2)32(36(41)45-33(26-13-7-4-8-14-26)27-15-9-5-10-16-27)38-34(40)31(37-30(39)23-44-28-17-11-6-12-18-28)35(38)46-47(42,43)29-21-19-25(3)20-22-29/h4-22,31-33,35H,1,23H2,2-3H3,(H,37,39)/t31?,32-,35-/m1/s1","Cc1ccc(cc1)S(=O)(=O)S[C@@H]1C(NC(=O)COc2ccccc2)C(=O)N1[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)C(=C)C","C36H34N2O7S2",0,"670.180742908","671.18801936","693.169963988","688.214568466","669.173466456",729.194595824,5.703,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["18249","18250","alpha,2,3,4-Tetrachlorotoluene","a,2,3,4-tetrachlorotoluene","13911-02-9",{"$error":"#N/A"},"ClCC1=C(Cl)C(Cl)=C(Cl)C=C1;ClCc1ccc(Cl)c(Cl)c1Cl",false,"kemimarket;reach_annex_iii","ZZGCZMFHUSKZIE-UHFFFAOYSA-N","InChI=1S/C7H4Cl4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-2H,3H2","ClCc1ccc(c(c1Cl)Cl)Cl","ZZGCZMFHUSKZIE-UHFFFAOYSA-N","InChI=1S/C7H4Cl4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-2H,3H2","ClCc1ccc(c(c1Cl)Cl)Cl","C7H4Cl4",0,"227.906710968","228.91398742","250.895932048","245.940536526","226.899434516",286.920563884,4.351,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51883","53467","(Z,E)-tetradeca-9,12-dienyl acetate","9,12-Tetradecadien-1-ol, 1-acetate, (9Z,12E)-;Prodenialure B;(Z,E)-Tetradeca-9,12-dienylacetat;(9Z, 12E)-Tetradecadien-1-yl acetate;cis-9-trans-12-tetradecadien-1-ol acetate;(9E,12Z)-9,12-Tetradecadien-1-ol acetate","30507-70-1","31654-77-0","C\\C=C\\C\\C=C/CCCCCCCCOC(C)=O;C/C=C/C/C=C\\CCCCCCCCOC(=O)C",false,"frenchlist;normanpri;stoffident;efsa","ZZGJZGSVLNSDPG-UHFFFAOYSA-N","InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3","CC=CCC=CCCCCCCCCOC(=O)C","ZZGJZGSVLNSDPG-FDTUMDBZSA-N","InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3+,7-6-","C/C=C/C/C=C\\CCCCCCCCOC(=O)C","C16H28O2",0,"252.208930136","253.216206588","275.198151216","270.242755694","251.201653684",311.222783052,6.543,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51884",{"$error":"#N/A"},"(Z,E)-tetradeca-9,12-dienyl acetate","9,12-Tetradecadien-1-ol, 1-acetate, (9Z,12E)-;Prodenialure B;(Z,E)-Tetradeca-9,12-dienylacetat","30507-70-1",{"$error":"#N/A"},"O=C(OCCCCCCCCC=CCC=CC)C",false,"norman","ZZGJZGSVLNSDPG-UHFFFAOYSA-N","InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3","CC=CCC=CCCCCCCCCOC(=O)C","ZZGJZGSVLNSDPG-UHFFFAOYSA-N","InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3","CC=CCC=CCCCCCCCCOC(=O)C","C16H28O2",0,"252.208930136","253.216206588","275.198151216","270.242755694","251.201653684",311.222783052,6.543,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["51882","53468;53469","(Z,E)-tetradeca-9,12-dienyl acetate","9,12-Tetradecadien-1-ol, 1-acetate, (9Z,12E)-;Prodenialure B;(Z,E)-Tetradeca-9,12-dienylacetat;(9Z, 12E)-Tetradecadien-1-yl acetate;cis-9-trans-12-tetradecadien-1-ol acetate;(9E,12Z)-9,12-Tetradecadien-1-ol acetate","30507-70-1","31654-77-0","C\\C=C/C/C=C/CCCCCCCCOC(C)=O;C\\C=C/C\\C=C\\CCCCCCCCOC(C)=O",false,"reach_annex_iii;cp_cat;kemimarket;tox21sl;toxcast","ZZGJZGSVLNSDPG-UHFFFAOYSA-N","InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3","CC=CCC=CCCCCCCCCOC(=O)C","ZZGJZGSVLNSDPG-WWVFNRLHSA-N","InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3-,7-6+","C/C=C\\C/C=C/CCCCCCCCOC(=O)C","C16H28O2",0,"252.208930136","253.216206588","275.198151216","270.242755694","251.201653684",311.222783052,6.543,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102573","102574","2,7-Naphthalenedisulfonic acid, 4-amino-6-[(2-chloro-4-nitrophenyl)azo]-5-hydroxy-3-[[2-hydroxy-4-[[3-hydroxy-4-[[4-[(4-nitro-2-sulfophenyl)amino]phenyl]azo]phenyl]amino]phenyl]azo]-","4-amino-6-[(2-chloro-4-nitrophenyl)azo]-5-hydroxy-3-[[2-hydroxy-4-[[3-hydroxy-4-[[4-[(4-nitro-2-sulphophenyl)amino]phenyl]azo]phenyl]amino]phenyl]azo]naphthalene-2,7-disulphonic acid","68134-20-3",{"$error":"#N/A"},"NC1=C2C(O)=C(N=NC3=C(Cl)C=C(C=C3)[N+]([O-])=O)C(=CC2=CC(=C1N=NC1=C(O)C=C(NC2=CC(O)=C(C=C2)N=NC2=CC=C(NC3=C(C=C(C=C3)[N+]([O-])=O)S(O)(=O)=O)C=C2)C=C1)S(O)(=O)=O)S(O)(=O)=O;Nc1c(N=Nc2ccc(Nc3ccc(N=Nc4ccc(Nc5ccc(cc5[S](O)(=O)=O)[N+]([O-])=O)cc4)c(O)c3)cc2O)c(cc6cc(c(N=Nc7ccc(cc7Cl)[N+]([O-])=O)c(O)c16)[S](O)(=O)=O)[S](O)(=O)=O",false,"kemimarket;reach_annex_iii","ZZHHEPKITYCYPQ-UHFFFAOYSA-N","InChI=1S/C40H28ClN11O16S3/c41-26-17-24(51(56)57)7-11-27(26)46-50-39-35(71(66,67)68)14-19-13-34(70(63,64)65)38(37(42)36(19)40(39)55)49-48-29-10-6-23(16-32(29)54)43-22-5-9-28(31(53)15-22)47-45-21-3-1-20(2-4-21)44-30-12-8-25(52(58)59)18-33(30)69(60,61)62/h1-18,43-44,53-55H,42H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)","Oc1cc(ccc1N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1Cl)[N+](=O)[O-])S(=O)(=O)O)Nc1ccc(c(c1)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-]","ZZHHEPKITYCYPQ-UHFFFAOYSA-N","InChI=1S/C40H28ClN11O16S3/c41-26-17-24(51(56)57)7-11-27(26)46-50-39-35(71(66,67)68)14-19-13-34(70(63,64)65)38(37(42)36(19)40(39)55)49-48-29-10-6-23(16-32(29)54)43-22-5-9-28(31(53)15-22)47-45-21-3-1-20(2-4-21)44-30-12-8-25(52(58)59)18-33(30)69(60,61)62/h1-18,43-44,53-55H,42H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)","Oc1cc(ccc1N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1Cl)[N+](=O)[O-])S(=O)(=O)O)Nc1ccc(c(c1)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-]","C40H28Cl1N11O16S3",0,"1049.056613826","1050.063890278","1072.045834906","1067.090439384","1048.049337374",1108.070466742,7.506,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["92050","92051","alpha,alpha'-Dichloro-p-xylene","a,a'-dichloro-p-xylene","623-25-6",{"$error":"#N/A"},"ClCC1=CC=C(CCl)C=C1;ClCc1ccc(CCl)cc1",false,"kemimarket;reach_annex_iii","ZZHIDJWUJRKHGX-UHFFFAOYSA-N","InChI=1S/C8H8Cl2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2","ClCc1ccc(cc1)CCl","ZZHIDJWUJRKHGX-UHFFFAOYSA-N","InChI=1S/C8H8Cl2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2","ClCc1ccc(cc1)CCl","C8H8Cl2",0,"174.000305676","175.007582128","196.989526756","192.034131234","172.993029224",233.014158592,2.948,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["67618",{"$error":"#N/A"},"alimemazine tartrate","Alimemazine tartrate;Trimeprazine tartrate","4330-99-8",{"$error":"#N/A"},"O[C@@H]([C@@H](O)C(O)=O)C(O)=O.C[C@@H](CN(C)C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2.C[C@@H](CN(C)C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2",true,"kemimarket","ZZHLYYDVIOPZBE-UHFFFAOYSA-N","InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3","CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C","ZZHLYYDVIOPZBE-AWEZNQCLSA-N","InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1","CN(C[C@@H](CN1c2ccccc2Sc2c1cccc2)C)C","C18H22N2S1",0,"298.150369454","299.157645906","321.139590534","316.184195012","297.143093002",357.16422237,4.598,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["8790","67617;124108;124109;124110","10-[3-(dimethylammonio)-2-methylpropyl]-10H-phenothiazinium [R-(R*,R*)]-tartrate","alimemazine tartrate;Alimemazine tartrate;Trimeprazine tartrate;Trimeprazine;alimemazine;Alimemazine","1175-88-8","4330-99-8;84-96-8","CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.O[C@H]([C@@H](O)C(O)=O)C(O)=O;CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.CC(CN(C)C)CN4c5ccccc5Sc6ccccc46.O[C@H]([C@@H](O)C(O)=O)C(O)=O;CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=CC=C2;CC(CN(C)C)CN1c2ccccc2Sc2ccccc12;CC(CN(C)C)CN1c2ccccc2Sc3ccccc13",true,"reach_annex_iii;cp_cat;kemimarket;mzclouddb;stoffident;norman","ZZHLYYDVIOPZBE-UHFFFAOYSA-N","InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3","CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C","ZZHLYYDVIOPZBE-UHFFFAOYSA-N","InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3","CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C","C18H22N2S1",0,"298.150369454","299.157645906","321.139590534","316.184195012","297.143093002",357.16422237,4.598,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66399","66403","(Z)-pent-2-enyl butyrate","(E)-pent-2-enyl butyrate","42125-13-3","42125-30-4","CCCC(=O)OC\\C=C\\CC",false,"reach_annex_iii","ZZHQHHZVZDBPNY-UHFFFAOYSA-N","InChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h5-6H,3-4,7-8H2,1-2H3","CCC=CCOC(=O)CCC","ZZHQHHZVZDBPNY-AATRIKPKSA-N","InChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+","CC/C=C/COC(=O)CCC","C9H16O2",0,"156.115029752","157.122306204","179.104250832","174.14885531","155.1077533",215.128882668,2.666,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["70143","70144;70145","Coumestrol","coumestrol;3,9-dihydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one","479-13-0",{"$error":"#N/A"},"OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2;Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12;Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1",false,"kemimarket;mzclouddb;stoffident;tox21sl;norman;cp_cat;tedx2","ZZIALNLLNHEQPJ-UHFFFAOYSA-N","InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H","Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O","ZZIALNLLNHEQPJ-UHFFFAOYSA-N","InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H","Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O","C15H8O5",0,"268.037173356","269.044449808","291.026394436","286.070998914","267.029896904",327.051026272,3.237,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43872","43873","2-Benzimidazolinethione, 5-chloro-","5-chloro-1,3-dihydro-2H-benzimidazole-2-thione","25369-78-2",{"$error":"#N/A"},"ClC1=CC2=C(NC(=S)N2)C=C1;Clc1ccc2NC(=S)Nc2c1",false,"kemimarket;reach_annex_iii","ZZIHEYOZBRPWMB-UHFFFAOYSA-N","InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)","Clc1ccc2c(c1)[nH]c(=S)[nH]2","ZZIHEYOZBRPWMB-UHFFFAOYSA-N","InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)","Clc1ccc2c(c1)[nH]c(=S)[nH]2","C7H5Cl1N2S1",0,"183.98619662","184.993473072","206.9754177","202.020022178","182.978920168",243.000049536,2.615,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["124977",{"$error":"#N/A"},"3,3,5-trimethylcyclohexyl 2-aminobenzoate",{"$error":"#N/A"},"84434-70-8",{"$error":"#N/A"},"CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2N",false,"reach_annex_iii","ZZIOHIIUIJCJIW-UHFFFAOYSA-N","InChI=1S/C16H23NO2/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12H,8-10,17H2,1-3H3","CC1CC(OC(=O)c2ccccc2N)CC(C1)(C)C","ZZIOHIIUIJCJIW-UHFFFAOYSA-N","InChI=1S/C16H23NO2/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12H,8-10,17H2,1-3H3","CC1CC(OC(=O)c2ccccc2N)CC(C1)(C)C","C16H23N1O2",0,"261.172878986","262.180155438","284.162100066","279.206704544","260.165602534",320.186731902,5.02,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["50567",{"$error":"#N/A"},"2,2'-[(4-fluoro-3-nitrophenyl)imino]bisethanol",{"$error":"#N/A"},"29705-38-2",{"$error":"#N/A"},"OCCN(CCO)c1ccc(F)c(c1)[N+]([O-])=O",false,"reach_annex_iii","ZZJIOLHDWAXCSE-UHFFFAOYSA-N","InChI=1S/C10H13FN2O4/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15/h1-2,7,14-15H,3-6H2","OCCN(c1ccc(c(c1)[N+](=O)[O-])F)CCO","ZZJIOLHDWAXCSE-UHFFFAOYSA-N","InChI=1S/C10H13FN2O4/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15/h1-2,7,14-15H,3-6H2","OCCN(c1ccc(c(c1)[N+](=O)[O-])F)CCO","C10H13F1N2O4",0,"244.085935116","245.093211568","267.075156196","262.119760674","243.078658664",303.099788032,0.866,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11512","11513;11514;46566;114130","2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium methyl sulphate","BASIC BLUE 41;C.I. Basic Blue 41;2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium chloride;2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium hydrogen sulphate","12270-13-2","26850-47-5;74186-16-6","CCN(CCO)c1ccc(cc1)N=Nc2sc3cc(OC)ccc3[n+]2C.CO[S]([O-])(=O)=O;COS([O-])(=O)=O.CCN(CCO)C1=CC=C(C=C1)N=NC1=[N+](C)C2=C(S1)C=C(OC)C=C2;[Cl-].CCN(CCO)c1ccc(cc1)N=Nc2sc3cc(OC)ccc3[n+]2C;CCN(CCO)c1ccc(cc1)N=Nc2sc3cc(OC)ccc3[n+]2C.[O-][S]([O-])(=O)=O",true,"norman;cp_cat;eucosmetics;kemimarket;reach_annex_iii","ZZJJYUNNNYLVAR-UHFFFAOYSA-N","InChI=1S/C19H23N4O2S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19/h5-10,13,24H,4,11-12H2,1-3H3/q+1","OCCN(c1ccc(cc1)N=Nc1sc2c([n+]1C)ccc(c2)OC)CC","ZZJJYUNNNYLVAR-UHFFFAOYSA-N","InChI=1S/C19H23N4O2S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19/h5-10,13,24H,4,11-12H2,1-3H3/q+1","OCCN(c1ccc(cc1)N=Nc1sc2c([n+]1C)ccc(c2)OC)CC","C19H23N4O2S1",1,"371.154171746","372.161448198","394.143392826","389.187997304","370.146895294",430.168024662,5.014,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["46919",{"$error":"#N/A"},"Bis(2-methylbutyl)amine","bis(2-methylbutyl)amine","27094-65-1",{"$error":"#N/A"},"CCCC(C)NC(C)CCC",false,"reach_annex_iii;cp_cat","ZZJKGVPMLGIOTF-UHFFFAOYSA-N","InChI=1S/C10H23N/c1-5-7-9(3)11-10(4)8-6-2/h9-11H,5-8H2,1-4H3","CCCC(NC(CCC)C)C","ZZJKGVPMLGIOTF-UHFFFAOYSA-N","InChI=1S/C10H23N/c1-5-7-9(3)11-10(4)8-6-2/h9-11H,5-8H2,1-4H3","CCCC(NC(CCC)C)C","C10H23N1",0,"157.183049746","158.190326198","180.172270826","175.216875304","156.175773294",216.196902662,3.444,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73387",{"$error":"#N/A"},"BUTACLAMOL",{"$error":"#N/A"},"51152-91-1",{"$error":"#N/A"},"CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc5cccc([C@H]2C1)c35",false,"cp_cat","ZZJYIKPMDIWRSN-UHFFFAOYSA-N","InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3","OC1(CCN2C(C1)c1cccc3c1C(C2)c1ccccc1CC3)C(C)(C)C","ZZJYIKPMDIWRSN-TZBSWOFLSA-N","InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1","O[C@@]1(CCN2[C@H](C1)c1cccc3c1[C@H](C2)c1ccccc1CC3)C(C)(C)C","C25H31N1O1",0,"361.240564622","362.247841074","384.229785702","379.27439018","360.23328817",420.254417538,4.837,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["19330","19331","5-Ethoxysalicylic acid","5-ethoxysalicylic acid","14160-71-5",{"$error":"#N/A"},"CCOC1=CC(C(O)=O)=C(O)C=C1;CCOc1ccc(O)c(c1)C(O)=O",false,"kemimarket;reach_annex_iii","ZZKFPIOJAOEMQL-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-2-13-6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)","CCOc1ccc(c(c1)C(=O)O)O","ZZKFPIOJAOEMQL-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-2-13-6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)","CCOc1ccc(c(c1)C(=O)O)O","C9H10O4",0,"182.0579088","183.065185252","205.04712988","200.091734358","181.050632348",241.071761716,1.998,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73671","88283","NSC 224131","PALA","51321-79-0","60342-56-5","[Na+].[Na+].[Na+].[Na+].[O-]C(=O)C[C@H](NC(=O)C[P]([O-])([O-])=O)C([O-])=O",false,"cp_cat","ZZKNRXZVGOYGJT-UHFFFAOYSA-N","InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)","O=C(CP(=O)(O)O)NC(C(=O)O)CC(=O)O","ZZKNRXZVGOYGJT-VKHMYHEASA-N","InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1","O=C(CP(=O)(O)O)N[C@H](C(=O)O)CC(=O)O","C6H10N1O8P1",0,"255.01440278","256.021679232","278.00362386","273.048228338","254.007126328",314.028255696,-3.32,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["3669","119814","2-chloro-10-[3-(diethylamino)propionyl]-10H-phenothiazinium chloride","chloracizine","1045-82-5","800-22-6","[H+].[Cl-].CCN(CC)CCC(=O)N1c2ccccc2Sc3ccc(Cl)cc13",false,"reach_annex_iii;cp_cat","ZZKWNLZUYAGVOT-UHFFFAOYSA-N","InChI=1S/C19H21ClN2OS/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22/h5-10,13H,3-4,11-12H2,1-2H3","CCN(CCC(=O)N1c2ccccc2Sc2c1cc(Cl)cc2)CC","ZZKWNLZUYAGVOT-UHFFFAOYSA-N","InChI=1S/C19H21ClN2OS/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22/h5-10,13H,3-4,11-12H2,1-2H3","CCN(CCC(=O)N1c2ccccc2Sc2c1cc(Cl)cc2)CC","C19H21Cl1N2O1S1",0,"360.106311752","361.113588204","383.095532832","378.14013731","359.0990353",419.120164668,4.308,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82974","82975","4-Chlorotoluene-3-sulphonic acid","4-chlorotoluene-3-sulphonic acid","56919-12-1",{"$error":"#N/A"},"CC1=CC(=C(Cl)C=C1)S(O)(=O)=O;Cc1ccc(Cl)c(c1)[S](O)(=O)=O",false,"kemimarket;reach_annex_iii","ZZKWWRXVSXCBIU-UHFFFAOYSA-N","InChI=1S/C7H7ClO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,1H3,(H,9,10,11)","Cc1ccc(c(c1)S(=O)(=O)O)Cl","ZZKWWRXVSXCBIU-UHFFFAOYSA-N","InChI=1S/C7H7ClO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,1H3,(H,9,10,11)","Cc1ccc(c(c1)S(=O)(=O)O)Cl","C7H7Cl1O3S1",0,"205.980442524","206.987718976","228.969663604","224.014268082","204.973166072",264.99429544,1.675,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["64866",{"$error":"#N/A"},"3-amino-2,6-dimethylcyclohex-2-en-1-one",{"$error":"#N/A"},"40649-56-7",{"$error":"#N/A"},"CC1CCC(=C(C)C1=O)N",false,"reach_annex_iii","ZZLAIYHTAAPQDY-UHFFFAOYSA-N","InChI=1S/C8H13NO/c1-5-3-4-7(9)6(2)8(5)10/h5-6,9H,3-4H2,1-2H3","N=C1CCC(C(=O)C1C)C","ZZLAIYHTAAPQDY-UHFFFAOYSA-N","InChI=1S/C8H13NO/c1-5-3-4-7(9)6(2)8(5)10/h5-6,9H,3-4H2,1-2H3","N=C1CCC(C(=O)C1C)C","C8H13N1O1",0,"139.099714046","140.106990498","162.088935126","157.133539604","138.092437594",198.113566962,0.372,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96150","96151;96152","4-Phenyltoluene","4-Methyl-1,1'-biphenyl;4-phenyltoluene","644-08-6",{"$error":"#N/A"},"CC1=CC=C(C=C1)C1=CC=CC=C1;CC1=CC=C(C2=CC=CC=C2)C=C1;Cc1ccc(cc1)c2ccccc2",false,"kemimarket;efsa;reach_annex_iii;cp_cat","ZZLCFHIKESPLTH-UHFFFAOYSA-N","InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3","Cc1ccc(cc1)c1ccccc1","ZZLCFHIKESPLTH-UHFFFAOYSA-N","InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3","Cc1ccc(cc1)c1ccccc1","C13H12",0,"168.093900384","169.101176836","191.083121464","186.127725942","167.086623932",227.1077533,4.399,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["54132",{"$error":"#N/A"},"2H-1,4-Benzoxazine, 3,4-dihydro-3-methyl-",{"$error":"#N/A"},"32329-20-7",{"$error":"#N/A"},"CN1COc2ccccc2C1",false,"cp_cat","ZZLHZRRZJWMQOL-UHFFFAOYSA-N","InChI=1S/C9H11NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-5H,6-7H2,1H3","CN1COc2c(C1)cccc2","ZZLHZRRZJWMQOL-UHFFFAOYSA-N","InChI=1S/C9H11NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-5H,6-7H2,1H3","CN1COc2c(C1)cccc2","C9H11N1O1",0,"149.084063982","150.091340434","172.073285062","167.11788954","148.07678753",208.097916898,1.615,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1939","1940","Acetamide, N-(3-amino-4-hydroxyphenyl)-","N-(3-amino-4-hydroxyphenyl)acetamide","102-33-0",{"$error":"#N/A"},"CC(=O)NC1=CC=C(O)C(N)=C1;CC(=O)Nc1ccc(O)c(N)c1",false,"kemimarket;reach_annex_iii","ZZLSKMRCEGCSIH-UHFFFAOYSA-N","InChI=1S/C8H10N2O2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,9H2,1H3,(H,10,11)","CC(=O)Nc1ccc(c(c1)N)O","ZZLSKMRCEGCSIH-UHFFFAOYSA-N","InChI=1S/C8H10N2O2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,9H2,1H3,(H,10,11)","CC(=O)Nc1ccc(c(c1)N)O","C8H10N2O2",0,"166.07422758","167.081504032","189.06344866","184.108053138","165.066951128",225.088080496,0.482,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["82879","82880","2,5,6-Trimethylbenzothiazole","2,5,6-trimethylbenzothiazole","5683-41-0",{"$error":"#N/A"},"CC1=NC2=C(S1)C=C(C)C(C)=C2;Cc1sc2cc(C)c(C)cc2n1",false,"kemimarket;reach_annex_iii","ZZLZXZFVVOXVRG-UHFFFAOYSA-N","InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3","Cc1sc2c(n1)cc(c(c2)C)C","ZZLZXZFVVOXVRG-UHFFFAOYSA-N","InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3","Cc1sc2c(n1)cc(c(c2)C)C","C10H11N1S1",0,"177.061220092","178.068496544","200.050441172","195.09504565","176.05394364",236.075073008,2.664,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["106327",{"$error":"#N/A"},"N-benzylxylylamine hydrochloride",{"$error":"#N/A"},"68907-20-0",{"$error":"#N/A"},"[H+].[Cl-].Cc1cccc(NCc2ccccc2)c1C",false,"reach_annex_iii","ZZLZZLXNQDYECV-UHFFFAOYSA-N","InChI=1S/C15H17N/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14/h3-10,16H,11H2,1-2H3","Cc1c(cccc1C)NCc1ccccc1","ZZLZZLXNQDYECV-UHFFFAOYSA-N","InChI=1S/C15H17N/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14/h3-10,16H,11H2,1-2H3","Cc1c(cccc1C)NCc1ccccc1","C15H17N1",0,"211.136099554","212.143376006","234.125320634","229.169925112","210.128823102",270.14995247,4.041,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25471",{"$error":"#N/A"},"(2alpha,3alpha,8xi,9xi,14xi,16beta)-16-(Pyrrolidin-1-yl)-2,3-epoxyandrostan-17-one","Androstan-17-one,2,3-epoxy-16-(1-pyrrolidinyl)-(2?,3?,5?,16?,17?)-","159325-45-8",{"$error":"#N/A"},"C[C@]12CCC3C(CCC4C[C@@H]5O[C@@H]5C[C@]34C)C1C[C@H](N1CCCC1)C2=O",false,"kemimarket;stoffident","ZZMJTNMGPPBIOY-UHFFFAOYSA-N","InChI=1S/C23H35NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-20H,3-13H2,1-2H3","O=C1C(CC2C1(C)CCC1C2CCC2C1(C)CC1OC1C2)N1CCCC1","ZZMJTNMGPPBIOY-AKQZMSGPSA-N","InChI=1S/C23H35NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-20H,3-13H2,1-2H3/t14?,15?,16?,17?,18-,19-,20+,22-,23-/m0/s1","O=C1[C@H](CC2[C@]1(C)CCC1C2CCC2[C@]1(C)C[C@H]1O[C@H]1C2)N1CCCC1","C23H35N1O2",0,"357.26677937","358.274055822","380.25600045","375.300604928","356.259502918",416.280632286,4.381,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25472",{"$error":"#N/A"},"(2alpha,3alpha,8xi,9xi,14xi,16beta)-16-(Pyrrolidin-1-yl)-2,3-epoxyandrostan-17-one","Androstan-17-one,2,3-epoxy-16-(1-pyrrolidinyl)-(2?,3?,5?,16?,17?)-","159325-45-8",{"$error":"#N/A"},"CC12CCC3C(CCC4CC5OC5CC34C)C1CC(N1CCCC1)C2=O",false,"norman","ZZMJTNMGPPBIOY-UHFFFAOYSA-N","InChI=1S/C23H35NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-20H,3-13H2,1-2H3","O=C1C(CC2C1(C)CCC1C2CCC2C1(C)CC1OC1C2)N1CCCC1","ZZMJTNMGPPBIOY-UHFFFAOYSA-N","InChI=1S/C23H35NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-20H,3-13H2,1-2H3","O=C1C(CC2C1(C)CCC1C2CCC2C1(C)CC1OC1C2)N1CCCC1","C23H35N1O2",0,"357.26677937","358.274055822","380.25600045","375.300604928","356.259502918",416.280632286,4.381,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["72516",{"$error":"#N/A"},"2,3,3',4'-tetramethoxybenzophenone",{"$error":"#N/A"},"50625-53-1",{"$error":"#N/A"},"COc1ccc(cc1OC)C(=O)c2cccc(OC)c2OC",false,"reach_annex_iii","ZZMLFJJROAGMSL-UHFFFAOYSA-N","InChI=1S/C17H18O5/c1-19-13-9-8-11(10-15(13)21-3)16(18)12-6-5-7-14(20-2)17(12)22-4/h5-10H,1-4H3","COc1cc(ccc1OC)C(=O)c1cccc(c1OC)OC","ZZMLFJJROAGMSL-UHFFFAOYSA-N","InChI=1S/C17H18O5/c1-19-13-9-8-11(10-15(13)21-3)16(18)12-6-5-7-14(20-2)17(12)22-4/h5-10H,1-4H3","COc1cc(ccc1OC)C(=O)c1cccc(c1OC)OC","C17H18O5",0,"302.115423676","303.122700128","325.104644756","320.149249234","301.108147224",361.129276592,2.968,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["103970","144502","bis(2,6,6-trimethylbicyclo[3.1.1]hept-2-enyl) bis(2,6,6-trimethylbicyclo[3.1.1]hept-2-enyl)thiodiphosphonate","tetrakis({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl})diphosphathiane-2,4-dithione","68400-79-3",{"$error":"#N/A"},"CC1=C(CC2CC1C2(C)C)S[P](=S)(S[P](=S)(SC3=C(C)C4CC(C3)C4(C)C)C5=C(C)C6CC(C5)C6(C)C)C7=C(C)C8CC(C7)C8(C)C;CC1=C(CC2CC1C2(C)C)SP(=S)(SP(=S)(SC1=C(C)C2CC(C1)C2(C)C)C1=C(C)C2CC(C1)C2(C)C)C1=C(C)C2CC(C1)C2(C)C",false,"cp_cat;norman","ZZMOHCWFHCHISQ-UHFFFAOYSA-N","InChI=1S/C40H60P2S5/c1-21-29-13-25(37(29,5)6)17-33(21)41(43,45-35-19-27-15-31(23(35)3)39(27,9)10)47-42(44,34-18-26-14-30(22(34)2)38(26,7)8)46-36-20-28-16-32(24(36)4)40(28,11)12/h25-32H,13-20H2,1-12H3","CC1=C(CC2CC1C2(C)C)P(=S)(SP(=S)(C1=C(C)C2CC(C1)C2(C)C)SC1=C(C)C2CC(C1)C2(C)C)SC1=C(C)C2CC(C1)C2(C)C","ZZMOHCWFHCHISQ-UHFFFAOYSA-N","InChI=1S/C40H60P2S5/c1-21-29-13-25(37(29,5)6)17-33(21)41(43,45-35-19-27-15-31(23(35)3)39(27,9)10)47-42(44,34-18-26-14-30(22(34)2)38(26,7)8)46-36-20-28-16-32(24(36)4)40(28,11)12/h25-32H,13-20H2,1-12H3","CC1=C(CC2CC1C2(C)C)P(=S)(SP(=S)(C1=C(C)C2CC(C1)C2(C)C)SC1=C(C)C2CC(C1)C2(C)C)SC1=C(C)C2CC(C1)C2(C)C","C40H60P2S5",0,"762.27737855","763.284655002","785.26659963","780.311204108","761.270102098",821.291231466,12.955,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["119267","119268","N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine","p-Phenylenediamine, N-(1,3-dimethylbutyl)-N'-pheny;N-1,3-dimethylbutyl-N-phenyl-p-phenylenediamine;N-1,3-dimethylbutyl-N'-phenyl-p-phenylenediamine;N(1,3-dimethylbutyl)-N'-phenyl-p-phenylenediamine (6PPD)","793-24-8",{"$error":"#N/A"},"CC(C)CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1;CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1",false,"kemimarket;nioshicsc;stoffident;tox21sl;norman;pbt_vpvb;cp_cat;oecd_hpv","ZZMVLMVFYMGSMY-UHFFFAOYSA-N","InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3","CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C","ZZMVLMVFYMGSMY-UHFFFAOYSA-N","InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3","CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C","C18H24N2",0,"268.193948788","269.20122524","291.183169868","286.227774346","267.186672336",327.207801704,5.198,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["25342","25343","Benzoic acid, 4-amino-3-nitro-","4-amino-3-nitrobenzoic acid","1588-83-6",{"$error":"#N/A"},"NC1=C(C=C(C=C1)C(O)=O)[N+]([O-])=O;Nc1ccc(cc1[N+]([O-])=O)C(O)=O",false,"kemimarket;reach_annex_iii","ZZNAYFWAXZJITH-UHFFFAOYSA-N","InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)","[O-][N+](=O)c1cc(ccc1N)C(=O)O","ZZNAYFWAXZJITH-UHFFFAOYSA-N","InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)","[O-][N+](=O)c1cc(ccc1N)C(=O)O","C7H6N2O4",0,"182.032756692","183.040033144","205.021977772","200.06658225","181.02548024",241.046609608,1.57,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["78223",{"$error":"#N/A"},"[Name confidential or not available]",{"$error":"#N/A"},"53925-27-2",{"$error":"#N/A"},"CC1=NC(=C(C(=O)N1)[N+]([O-])=O)O",false,"reach_annex_iii","ZZNISJSMHFZAJF-UHFFFAOYSA-N","InChI=1S/C5H5N3O4/c1-2-6-4(9)3(8(11)12)5(10)7-2/h3H,1H3,(H,6,7,9,10)","CC1=NC(=O)C(C(=O)N1)[N+](=O)[O-]","ZZNISJSMHFZAJF-UHFFFAOYSA-N","InChI=1S/C5H5N3O4/c1-2-6-4(9)3(8(11)12)5(10)7-2/h3H,1H3,(H,6,7,9,10)","CC1=NC(=O)C(C(=O)N1)[N+](=O)[O-]","C5H5N3O4",0,"171.02800567","172.035282122","194.01722675","189.061831228","170.020729218",230.041858586,-0.107,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44196","44197","Silane, diethoxydiphenyl-","Diethoxydiphenylsilane","2553-19-7",{"$error":"#N/A"},"CCO[Si](OCC)(C1=CC=CC=C1)C1=CC=CC=C1;CCO[Si](OCC)(c1ccccc1)c2ccccc2",false,"kemimarket;reach_annex_iii","ZZNQQQWFKKTOSD-UHFFFAOYSA-N","InChI=1S/C16H20O2Si/c1-3-17-19(18-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3","CCO[Si](c1ccccc1)(c1ccccc1)OCC","ZZNQQQWFKKTOSD-UHFFFAOYSA-N","InChI=1S/C16H20O2Si/c1-3-17-19(18-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3","CCO[Si](c1ccccc1)(c1ccccc1)OCC","C16H20O2Si1",0,"272.12325637","273.130532822","295.11247745","290.157081928","271.115979918",331.137109286,4.912,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13357","13358;13359","iodophenazone","Iodoantipyrine;4-iodo-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one","129-81-7",{"$error":"#N/A"},"Cc1c(I)c(=O)n(-c2ccccc2)n1C;CN1N(C(=O)C(I)=C1C)C1=CC=CC=C1;CN1N(c2ccccc2)C(=O)C(=C1C)I",false,"norman;kemimarket;reach_annex_iii","ZZOBLCHCPLOXCE-UHFFFAOYSA-N","InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3","Ic1c(C)n(n(c1=O)c1ccccc1)C","ZZOBLCHCPLOXCE-UHFFFAOYSA-N","InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3","Ic1c(C)n(n(c1=O)c1ccccc1)C","C11H11I1N2O1",0,"313.991610992","314.998887444","336.980832072","332.02543655","312.98433454",373.005463908,2.344,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["102285","102286","1-Naphthalenamine, 4-[(2-bromo-4,6-dinitrophenyl)azo]-N-ethyl-","4-[(2-bromo-4,6-dinitrophenyl)azo]-N-ethylnaphthalen-1-amine","68084-18-4",{"$error":"#N/A"},"CCNC1=C2C=CC=CC2=C(C=C1)N=NC1=C(C=C(C=C1Br)[N+]([O-])=O)[N+]([O-])=O;CCNc1ccc(N=Nc2c(Br)cc(cc2[N+]([O-])=O)[N+]([O-])=O)c3ccccc13",false,"kemimarket;reach_annex_iii","ZZOIADZSKZGBIZ-UHFFFAOYSA-N","InChI=1S/C18H14BrN5O4/c1-2-20-15-7-8-16(13-6-4-3-5-12(13)15)21-22-18-14(19)9-11(23(25)26)10-17(18)24(27)28/h3-10,20H,2H2,1H3","CCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]","ZZOIADZSKZGBIZ-UHFFFAOYSA-N","InChI=1S/C18H14BrN5O4/c1-2-20-15-7-8-16(13-6-4-3-5-12(13)15)21-22-18-14(19)9-11(23(25)26)10-17(18)24(27)28/h3-10,20H,2H2,1H3","CCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]","C18H14Br1N5O4",0,"443.022916878","444.03019333","466.012137958","461.056742436","442.015640426",502.036769794,6.057,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["10967","10968;10969","Sulfadimethoxine",{"$error":"#N/A"},"122-11-2",{"$error":"#N/A"},"c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC;COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1;COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(OC)n1",false,"norman;frenchlist;itnantibiotic;kemimarket;massbankref;mzclouddb;nemilist;normanpri;stoffident;tox21sl;reach_annex_iii;cp_cat","ZZORFUFYDOWNEF-UHFFFAOYSA-N","InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)","COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N","ZZORFUFYDOWNEF-UHFFFAOYSA-N","InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)","COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N","C12H14N4O4S1",0,"310.073575698","311.08085215","333.062796778","328.107401256","309.066299246",369.087428614,1.619,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["118896","141938","a-[2-(diisopropylamino)ethyl]-a-isobutylpyridine-2-acetamide","propisomide","78833-03-1","96513-83-6","CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccccn1",false,"reach_annex_iii;cp_cat","ZZOZYGHXNQPIPS-UHFFFAOYSA-N","InChI=1S/C19H33N3O/c1-14(2)13-19(18(20)23,17-9-7-8-11-21-17)10-12-22(15(3)4)16(5)6/h7-9,11,14-16H,10,12-13H2,1-6H3,(H2,20,23)","CC(CC(c1ccccn1)(C(=O)N)CCN(C(C)C)C(C)C)C","ZZOZYGHXNQPIPS-UHFFFAOYSA-N","InChI=1S/C19H33N3O/c1-14(2)13-19(18(20)23,17-9-7-8-11-21-17)10-12-22(15(3)4)16(5)6/h7-9,11,14-16H,10,12-13H2,1-6H3,(H2,20,23)","CC(CC(c1ccccn1)(C(=O)N)CCN(C(C)C)C(C)C)C","C19H33N3O1",0,"319.262362706","320.269639158","342.251583786","337.296188264","318.255086254",378.276215622,3.682,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["44519","44520","Molsidomine","molsidomine","25717-80-0",{"$error":"#N/A"},"CCOC(=O)[N-]c1cn(n[o+]1)N1CCOCC1;CCOC(=O)[N-]c1cn(n[o+]1)N2CCOCC2",false,"norman;cp_cat","ZZPAYFAUVNNJKU-UHFFFAOYSA-N","InChI=1S/C9H18N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h8,11H,2-7H2,1H3,(H,10,14)/q+1","CCOC(=O)Nc1[o+]nn(c1)N1CCOCC1","ZZPAYFAUVNNJKU-UHFFFAOYSA-N","InChI=1S/C9H18N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h8,11H,2-7H2,1H3,(H,10,14)/q+1","CCOC(=O)Nc1[o+]nn(c1)N1CCOCC1","C9H15N4O4",1,"243.10933","244.116606452","266.09855108","261.143155558","242.102053548",302.123182916,-0.256,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137286",{"$error":"#N/A"},"1-(2,3-dichlorophenyl)ethan-1-one oxime",{"$error":"#N/A"},"93942-61-1",{"$error":"#N/A"},"C\\C(=N/O)c1cccc(Cl)c1Cl",false,"reach_annex_iii","ZZPCAGPABUJSRT-UHFFFAOYSA-N","InChI=1S/C8H7Cl2NO/c1-5(11-12)6-3-2-4-7(9)8(6)10/h2-5H,1H3","CC(c1cccc(c1Cl)Cl)N=O","ZZPCAGPABUJSRT-UHFFFAOYSA-N","InChI=1S/C8H7Cl2NO/c1-5(11-12)6-3-2-4-7(9)8(6)10/h2-5H,1H3","CC(c1cccc(c1Cl)Cl)N=O","C8H7Cl2N1O1",0,"202.990469274","203.997745726","225.979690354","221.024294832","201.983192822",262.00432219,3.072,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1934","1935","Resorcinol monoacetate","RESORCINOL ACETATE;3-hydroxyphenyl acetate;RESORCINOL  ACETATE","102-29-4",{"$error":"#N/A"},"CC(=O)OC1=CC=CC(O)=C1;CC(=O)Oc1cccc(O)c1",false,"eucosmetics;kemimarket;mzclouddb;norman;cosing;reach_annex_iii;cp_cat","ZZPKZRHERLGEKA-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3","CC(=O)Oc1cccc(c1)O","ZZPKZRHERLGEKA-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3","CC(=O)Oc1cccc(c1)O","C8H8O3",0,"152.047344116","153.054620568","175.036565196","170.081169674","151.040067664",211.061197032,1.401,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21278",{"$error":"#N/A"},"OLANEXIDINE",{"$error":"#N/A"},"146510-36-3",{"$error":"#N/A"},"CCCCCCCCN=C(N)NC(N)=NCc1ccc(Cl)c(Cl)c1",false,"cp_cat","ZZQMUJGZCZTLQD-UHFFFAOYSA-N","InChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)","CCCCCCCCN=C(NC(=NCc1ccc(c(c1)Cl)Cl)N)N","ZZQMUJGZCZTLQD-UHFFFAOYSA-N","InChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)","CCCCCCCCN=C(NC(=NCc1ccc(c(c1)Cl)Cl)N)N","C17H27Cl2N5",0,"371.164351334","372.171627786","394.153572414","389.198176892","370.157074882",430.17820425,5.37,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["13375",{"$error":"#N/A"},"ocaperidone",{"$error":"#N/A"},"129029-23-8",{"$error":"#N/A"},"CC1=CC=CN2C(=O)C(=C(C)N=C12)CCN3CCC(CC3)c4noc5cc(F)ccc45",false,"cp_cat","ZZQNEJILGNNOEP-UHFFFAOYSA-N","InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3","Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2C","ZZQNEJILGNNOEP-UHFFFAOYSA-N","InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3","Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2C","C24H25F1N4O2",0,"420.19615428","421.203430732","443.18537536","438.229979838","419.188877828",479.210007196,4.022,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["96514",{"$error":"#N/A"},"3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde",{"$error":"#N/A"},"6465-95-8",{"$error":"#N/A"},"CC1C2CC(C=C2)C1C=O",false,"reach_annex_iii","ZZQYFYSMSNWWNS-UHFFFAOYSA-N","InChI=1S/C9H12O/c1-6-7-2-3-8(4-7)9(6)5-10/h2-3,5-9H,4H2,1H3","O=CC1C2C=CC(C1C)C2","ZZQYFYSMSNWWNS-UHFFFAOYSA-N","InChI=1S/C9H12O/c1-6-7-2-3-8(4-7)9(6)5-10/h2-3,5-9H,4H2,1H3","O=CC1C2C=CC(C1C)C2","C9H12O1",0,"136.088815004","137.096091456","159.078036084","154.122640562","135.081538552",195.10266792,2.338,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["132733","132734","1-(Oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole","1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid, pinacol ester","903550-26-5",{"$error":"#N/A"},"CC1(C)OB(OC1(C)C)C1=CC=NN1C1CCCCO1;CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1",false,"stoffident;norman","ZZRFDLHBMBHJTI-UHFFFAOYSA-N","InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3","CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1","ZZRFDLHBMBHJTI-UHFFFAOYSA-N","InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3","CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1","C14H23B1N2O3",0,"278.180173116","279.187449568","301.169394196","296.213998674","277.172896664",337.194026032,3.062,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34306",{"$error":"#N/A"},"3-phenyl-2-thioxoimidazolidin-4-one",{"$error":"#N/A"},"2010-15-3",{"$error":"#N/A"},"O=C1CNC(=S)N1c2ccccc2",false,"reach_annex_iii","ZZRIQDWDJVLELF-UHFFFAOYSA-N","InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)","O=C1CNC(=S)N1c1ccccc1","ZZRIQDWDJVLELF-UHFFFAOYSA-N","InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)","O=C1CNC(=S)N1c1ccccc1","C9H8N2O1S1",0,"192.035733626","193.043010078","215.024954706","210.069559184","191.028457174",251.049586542,1.332,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["110842",{"$error":"#N/A"},"a,a,4-trimethylphenethyl acetate",{"$error":"#N/A"},"71617-15-7",{"$error":"#N/A"},"CC(=O)OC(C)(C)Cc1ccc(C)cc1",false,"reach_annex_iii","ZZRMFTYRQORIEE-UHFFFAOYSA-N","InChI=1S/C13H18O2/c1-10-5-7-12(8-6-10)9-13(3,4)15-11(2)14/h5-8H,9H2,1-4H3","CC(=O)OC(Cc1ccc(cc1)C)(C)C","ZZRMFTYRQORIEE-UHFFFAOYSA-N","InChI=1S/C13H18O2/c1-10-5-7-12(8-6-10)9-13(3,4)15-11(2)14/h5-8H,9H2,1-4H3","CC(=O)OC(Cc1ccc(cc1)C)(C)C","C13H18O2",0,"206.130679816","207.137956268","229.119900896","224.164505374","205.123403364",265.144532732,3.423,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["81409",{"$error":"#N/A"},"Silane, trimethyl(2-propynyloxy)-",{"$error":"#N/A"},"5582-62-7",{"$error":"#N/A"},"C[Si](C)(C)OCC#C",false,"kemimarket","ZZRPJWCNCLSOLR-UHFFFAOYSA-N","InChI=1S/C6H12OSi/c1-5-6-7-8(2,3)4/h1H,6H2,2-4H3","C#CCO[Si](C)(C)C","ZZRPJWCNCLSOLR-UHFFFAOYSA-N","InChI=1S/C6H12OSi/c1-5-6-7-8(2,3)4/h1H,6H2,2-4H3","C#CCO[Si](C)(C)C","C6H12O1Si1",0,"128.065741494","129.073017946","151.054962574","146.099567052","127.058465042",187.07959441,1.904,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["34420",{"$error":"#N/A"},"N-(3-(Dimethylamino)-2,2-dimethylpropyl)acrylamide","N-[3-(dimethylamino)-2,2-dimethylpropyl]acrylamide","20166-75-0",{"$error":"#N/A"},"CN(C)CC(C)(C)CNC(=O)C=C",false,"kemimarket;reach_annex_iii","ZZSGYARVLIMPBM-UHFFFAOYSA-N","InChI=1S/C10H20N2O/c1-6-9(13)11-7-10(2,3)8-12(4)5/h6H,1,7-8H2,2-5H3,(H,11,13)","C=CC(=O)NCC(CN(C)C)(C)C","ZZSGYARVLIMPBM-UHFFFAOYSA-N","InChI=1S/C10H20N2O/c1-6-9(13)11-7-10(2,3)8-12(4)5/h6H,1,7-8H2,2-5H3,(H,11,13)","C=CC(=O)NCC(CN(C)C)(C)C","C10H20N2O1",0,"184.15756328","185.164839732","207.14678436","202.191388838","183.150286828",243.171416196,0.905,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16949",{"$error":"#N/A"},"p-tert-butyl-2-methylcinnamaldehyde","2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-","13586-68-0",{"$error":"#N/A"},"C\\C(C=O)=C/c1ccc(cc1)C(C)(C)C",false,"reach_annex_iii","ZZSXZEFWZXSQPX-UHFFFAOYSA-N","InChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3","O=CC(=Cc1ccc(cc1)C(C)(C)C)C","ZZSXZEFWZXSQPX-PKNBQFBNSA-N","InChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3/b11-9+","O=C/C(=C/c1ccc(cc1)C(C)(C)C)/C","C14H18O1",0,"202.135765196","203.143041648","225.124986276","220.169590754","201.128488744",261.149618112,3.988,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["16950",{"$error":"#N/A"},"p-tert-butyl-2-methylcinnamaldehyde","2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-","13586-68-0",{"$error":"#N/A"},"CC(C=O)=CC1=CC=C(C=C1)C(C)(C)C",false,"kemimarket","ZZSXZEFWZXSQPX-UHFFFAOYSA-N","InChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3","O=CC(=Cc1ccc(cc1)C(C)(C)C)C","ZZSXZEFWZXSQPX-UHFFFAOYSA-N","InChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3","O=CC(=Cc1ccc(cc1)C(C)(C)C)C","C14H18O1",0,"202.135765196","203.143041648","225.124986276","220.169590754","201.128488744",261.149618112,3.988,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["11317","11318","Benzene, 1,1'-thiobis[4-nitro-","Bis(4-nitrophenyl) sulphide","1223-31-0",{"$error":"#N/A"},"[O-][N+](=O)C1=CC=C(SC2=CC=C(C=C2)[N+]([O-])=O)C=C1;[O-][N+](=O)c1ccc(Sc2ccc(cc2)[N+]([O-])=O)cc1",false,"kemimarket;reach_annex_iii","ZZTJMQPRKBNGNX-UHFFFAOYSA-N","InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H","[O-][N+](=O)c1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]","ZZTJMQPRKBNGNX-UHFFFAOYSA-N","InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H","[O-][N+](=O)c1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]","C12H8N2O4S1",0,"276.020477486","277.027753938","299.009698566","294.054303044","275.013201034",335.034330402,4.001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90601",{"$error":"#N/A"},"Cyanamide, diethyl-",{"$error":"#N/A"},"617-83-4",{"$error":"#N/A"},"CCN(CC)C#N",false,"kemimarket","ZZTSQZQUWBFTAT-UHFFFAOYSA-N","InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3","CCN(C#N)CC","ZZTSQZQUWBFTAT-UHFFFAOYSA-N","InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3","CCN(C#N)CC","C5H10N2",0,"98.08439834","99.091674792","121.07361942","116.118223898","97.077121888",157.098251256,1.307,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["108476",{"$error":"#N/A"},"13-Methyl-1,4,7,10-tetraoxa-13-azacyclopentadecane","13-methyl-1,4,7,10-tetraoxa-13-azacyclopentadecane","69978-46-7",{"$error":"#N/A"},"CN1CCOCCOCCOCCOCC1",false,"kemimarket","ZZTUQRGZHCSJDO-UHFFFAOYSA-N","InChI=1S/C11H23NO4/c1-12-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h2-11H2,1H3","CN1CCOCCOCCOCCOCC1","ZZTUQRGZHCSJDO-UHFFFAOYSA-N","InChI=1S/C11H23NO4/c1-12-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h2-11H2,1H3","CN1CCOCCOCCOCCOCC1","C11H23N1O4",0,"233.162708226","234.169984678","256.151929306","251.196533784","232.155431774",292.176561142,-0.907,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["100414","100415","Acetamide, N-[3-[(2-hydroxyethyl)sulfonyl]-4-methoxyphenyl]-","N-[3-[(2-hydroxyethyl)sulphonyl]-4-methoxyphenyl]acetamide","67674-32-2",{"$error":"#N/A"},"COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)CCO;COc1ccc(NC(C)=O)cc1[S](=O)(=O)CCO",false,"kemimarket;reach_annex_iii","ZZTVEJMYLNAEMN-UHFFFAOYSA-N","InChI=1S/C11H15NO5S/c1-8(14)12-9-3-4-10(17-2)11(7-9)18(15,16)6-5-13/h3-4,7,13H,5-6H2,1-2H3,(H,12,14)","OCCS(=O)(=O)c1cc(ccc1OC)NC(=O)C","ZZTVEJMYLNAEMN-UHFFFAOYSA-N","InChI=1S/C11H15NO5S/c1-8(14)12-9-3-4-10(17-2)11(7-9)18(15,16)6-5-13/h3-4,7,13H,5-6H2,1-2H3,(H,12,14)","OCCS(=O)(=O)c1cc(ccc1OC)NC(=O)C","C11H15N1O5S1",0,"273.06709332","274.074369772","296.0563144","291.100918878","272.059816868",332.080946236,-0.0620000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["69628",{"$error":"#N/A"},"3-[[4-(diethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium",{"$error":"#N/A"},"47083-56-7",{"$error":"#N/A"},"CCN(CC)c1ccc(cc1)N=Nc2n[n+](C)cn2C",false,"reach_annex_iii","ZZTXLLNALZBLFS-UHFFFAOYSA-N","InChI=1S/C14H21N6/c1-5-20(6-2)13-9-7-12(8-10-13)15-16-14-17-19(4)11-18(14)3/h7-11H,5-6H2,1-4H3/q+1","CCN(c1ccc(cc1)N=Nc1n[n+](cn1C)C)CC","ZZTXLLNALZBLFS-UHFFFAOYSA-N","InChI=1S/C14H21N6/c1-5-20(6-2)13-9-7-12(8-10-13)15-16-14-17-19(4)11-18(14)3/h7-11H,5-6H2,1-4H3/q+1","CCN(c1ccc(cc1)N=Nc1n[n+](cn1C)C)CC","C14H21N6",1,"273.182769732","274.190046184","296.171990812","291.21659529","272.17549328",332.196622648,4.405,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["121316",{"$error":"#N/A"},"PHENOXODIOL",{"$error":"#N/A"},"81267-65-4",{"$error":"#N/A"},"Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2",false,"cp_cat","ZZUBHVMHNVYXRR-UHFFFAOYSA-N","InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2","Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O","ZZUBHVMHNVYXRR-UHFFFAOYSA-N","InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2","Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O","C15H12O3",0,"240.078644244","241.085920696","263.067865324","258.112469802","239.071367792",299.09249716,2.98,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["66015","78371;78372;78373","Sodium 5-(aminosulphonyl)-4-chloro-2-(furan-2-ylmethyl)anthranilate","Furosemide;furosemide","41733-55-5","54-31-9","[Na+].N[S](=O)(=O)c1cc(C([O-])=O)c(NCc2occc2)cc1Cl;N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl;NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O;NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl",false,"reach_annex_iii;cp_cat;oecd_hpv;frenchlist;kemimarket;massbankref;mzclouddb;normanpri;swisspharma;tox21sl;toxcast;ujibade;norman","ZZUFCTLCJUWOSV-UHFFFAOYSA-N","InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)","OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N","ZZUFCTLCJUWOSV-UHFFFAOYSA-N","InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)","OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N","C12H11Cl1N2O5S1",0,"330.007719912","331.014996364","352.996940992","348.04154547","329.00044346",389.021572828,1.2,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["71198",{"$error":"#N/A"},"a-[(2-methylpropoxy)methyl]pyrrolidine-1-ethanol",{"$error":"#N/A"},"49571-03-1",{"$error":"#N/A"},"CC(C)COCC(O)CN1CCCC1",false,"reach_annex_iii","ZZUOXVBESBSCPQ-UHFFFAOYSA-N","InChI=1S/C11H23NO2/c1-10(2)8-14-9-11(13)7-12-5-3-4-6-12/h10-11,13H,3-9H2,1-2H3","OC(CN1CCCC1)COCC(C)C","ZZUOXVBESBSCPQ-UHFFFAOYSA-N","InChI=1S/C11H23NO2/c1-10(2)8-14-9-11(13)7-12-5-3-4-6-12/h10-11,13H,3-9H2,1-2H3","OC(CN1CCCC1)COCC(C)C","C11H23N1O2",0,"201.172878986","202.180155438","224.162100066","219.206704544","200.165602534",260.186731902,0.785,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["93141","93142","Acetic acid, (2-benzothiazolylthio)-","(benzothiazol-2-ylthio)acetic acid","6295-57-4",{"$error":"#N/A"},"OC(=O)CSC1=NC2=CC=CC=C2S1;OC(=O)CSc1sc2ccccc2n1",false,"kemimarket;reach_annex_iii","ZZUQWNYNSKJLPI-UHFFFAOYSA-N","InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)","OC(=O)CSc1nc2c(s1)cccc2","ZZUQWNYNSKJLPI-UHFFFAOYSA-N","InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)","OC(=O)CSc1nc2c(s1)cccc2","C9H7N1O2S2",0,"224.991819934","225.999096386","247.981041014","243.025645492","223.984543482",284.00567285,1.423,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["53299",{"$error":"#N/A"},"Butanoic acid, 4-chloro-, methyl ester","Methyl 4-chlorobutyrate","3153-37-5",{"$error":"#N/A"},"COC(=O)CCCCl",false,"kemimarket;reach_annex_iii","ZZUYIRISBMWFMV-UHFFFAOYSA-N","InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3","COC(=O)CCCCl","ZZUYIRISBMWFMV-UHFFFAOYSA-N","InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3","COC(=O)CCCCl","C5H9Cl1O2",0,"136.029107238","137.03638369","159.018328318","154.062932796","135.021830786",195.042960154,1.194,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["6340",{"$error":"#N/A"},"REMIPROSTOL",{"$error":"#N/A"},"110845-89-1",{"$error":"#N/A"},"COC(=O)CC/C=C/CC[C@@H]1[C@@H](\\C=C\\CC(C)(O)\\C=C\\C2=CCCC2)[C@H](O)CC1=O",false,"cp_cat","ZZVPHCPLTZTOBC-UHFFFAOYSA-N","InChI=1S/C25H36O5/c1-25(29,17-15-19-10-7-8-11-19)16-9-13-21-20(22(26)18-23(21)27)12-5-3-4-6-14-24(28)30-2/h3-4,9-10,13,15,17,20-21,23,27,29H,5-8,11-12,14,16,18H2,1-2H3","COC(=O)CCC=CCCC1C(=O)CC(C1C=CCC(C=CC1=CCCC1)(O)C)O","ZZVPHCPLTZTOBC-BZXXIRPUSA-N","InChI=1S/C25H36O5/c1-25(29,17-15-19-10-7-8-11-19)16-9-13-21-20(22(26)18-23(21)27)12-5-3-4-6-14-24(28)30-2/h3-4,9-10,13,15,17,20-21,23,27,29H,5-8,11-12,14,16,18H2,1-2H3/b4-3+,13-9+,17-15+/t20-,21-,23-,25?/m1/s1","COC(=O)CC/C=C/CC[C@H]1C(=O)C[C@H]([C@@H]1/C=C/CC(/C=C/C1=CCCC1)(O)C)O","C25H36O5",0,"416.256274252","417.263550704","439.245495332","434.29009981","415.2489978",475.270127168,3.135,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["21439","21440;75307;84669;84670;84671;130830;130831","diphenhydramine hydrochloride","Diphenhydramine hydrochloride;DIPHENHYDRAMINE HCL;Dimenhydrinate;Diphenhydramine;[2-(diphenylmethoxy)ethyl]dimethylammonium dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate;Diphenhydramine citrate [USP]","147-24-0","523-87-5;58-73-1;88637-37-0","[H+].[Cl-].CN(C)CCOC(c1ccccc1)c2ccccc2;Cl.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1;CN(C)CCOC(c1ccccc1)c2ccccc2.CN3C(=O)N(C)c4nc(Cl)[nH]c4C3=O;CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1;CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2;CN(C)CCOC(c1ccccc1)c2ccccc2;CN(C)CCOC(c1ccccc1)c2ccccc2.OC(=O)CC(O)(CC(O)=O)C(O)=O;OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1",false,"cosing;reach_annex_iii;cp_cat;dntscreen;kemimarket;tox21sl;toxcast;frenchlist;massbankref;mzclouddb;nemilist;normanct15;normanpri;stoffident;swisspharma;ujibade;t3db;norman","ZZVUWRFHKOJYTH-UHFFFAOYSA-N","InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3","CN(CCOC(c1ccccc1)c1ccccc1)C","ZZVUWRFHKOJYTH-UHFFFAOYSA-N","InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3","CN(CCOC(c1ccccc1)c1ccccc1)C","C17H21N1O1",0,"255.162314302","256.169590754","278.151535382","273.19613986","254.15503785",314.176167218,3.158,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["73654",{"$error":"#N/A"},"Butyl p-tert-butylbenzyl 3-pyridylimidodithiocarbonate","buthiobate","51308-54-4",{"$error":"#N/A"},"CCCCSC(SCc1ccc(cc1)C(C)(C)C)=Nc2cccnc2",false,"reach_annex_iii;cp_cat","ZZVVDIVWGXTDRQ-UHFFFAOYSA-N","InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3","CCCCSC(=Nc1cccnc1)SCc1ccc(cc1)C(C)(C)C","ZZVVDIVWGXTDRQ-UHFFFAOYSA-N","InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3","CCCCSC(=Nc1cccnc1)SCc1ccc(cc1)C(C)(C)C","C21H28N2S2",0,"372.169390376","373.176666828","395.158611456","390.203215934","371.162113924",431.183243292,6.17,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["39897","39898","7-(2-bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione","7-(2-Bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione","23146-05-6",{"$error":"#N/A"},"CN1C(=O)N(C)c2ncn(CCBr)c2C1=O;CN1C2=C(N(CCBr)C=N2)C(=O)N(C)C1=O",false,"reach_annex_iii;kemimarket","ZZWGXGHWFOTKNP-UHFFFAOYSA-N","InChI=1S/C9H11BrN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3","BrCCn1cnc2c1c(=O)n(C)c(=O)n2C","ZZWGXGHWFOTKNP-UHFFFAOYSA-N","InChI=1S/C9H11BrN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3","BrCCn1cnc2c1c(=O)n(C)c(=O)n2C","C9H11Br1N4O2",0,"286.006538532","287.013814984","308.995759612","304.04036409","284.99926208",345.020391448,2.655,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["115840","115841","Benzenamine, 5-[(4-aminophenyl)methyl]-2-methyl-","5-[(4-aminophenyl)methyl]-o-toluidine","75790-83-9",{"$error":"#N/A"},"CC1=C(N)C=C(CC2=CC=C(N)C=C2)C=C1;Cc1ccc(Cc2ccc(N)cc2)cc1N",false,"kemimarket;reach_annex_iii","ZZWIUWXGJRSQIR-UHFFFAOYSA-N","InChI=1S/C14H16N2/c1-10-2-3-12(9-14(10)16)8-11-4-6-13(15)7-5-11/h2-7,9H,8,15-16H2,1H3","Nc1ccc(cc1)Cc1ccc(c(c1)N)C","ZZWIUWXGJRSQIR-UHFFFAOYSA-N","InChI=1S/C14H16N2/c1-10-2-3-12(9-14(10)16)8-11-4-6-13(15)7-5-11/h2-7,9H,8,15-16H2,1H3","Nc1ccc(cc1)Cc1ccc(c(c1)N)C","C14H16N2",0,"212.131348532","213.138624984","235.120569612","230.16517409","211.12407208",271.145201448,2.58,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["134469",{"$error":"#N/A"},"2,2-dichloro-N,N-diethylacetamide","2,2-Dichloro-N,N-diethylacetamide","921-88-0",{"$error":"#N/A"},"CCN(CC)C(=O)C(Cl)Cl",false,"kemimarket;reach_annex_iii","ZZWJQCJQAXZVOM-UHFFFAOYSA-N","InChI=1S/C6H11Cl2NO/c1-3-9(4-2)6(10)5(7)8/h5H,3-4H2,1-2H3","CCN(C(=O)C(Cl)Cl)CC","ZZWJQCJQAXZVOM-UHFFFAOYSA-N","InChI=1S/C6H11Cl2NO/c1-3-9(4-2)6(10)5(7)8/h5H,3-4H2,1-2H3","CCN(C(=O)C(Cl)Cl)CC","C6H11Cl2N1O1",0,"183.021769402","184.029045854","206.010990482","201.05559496","182.01449295",242.035622318,1.349,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["113506",{"$error":"#N/A"},"2,2',3,3'-Tetrahydro-5,5'-diisononyl-3,3,3',3'-tetramethyl-1,1'-spirobi(1H-indene)-6,6'-diol","2,2',3,3'-tetrahydro-5,5'-diisononyl-3,3,3',3'-tetramethyl-1,1'-spirobi[1H-indene]-6,6'-diol","73529-70-1",{"$error":"#N/A"},"CC(C)CCCCCCC1=CC2=C(C=C1O)C1(CC2(C)C)CC(C)(C)C2=C1C=C(O)C(CCCCCCC(C)C)=C2",false,"kemimarket","ZZWLQIMILBITLS-UHFFFAOYSA-N","InChI=1S/C39H60O2/c1-27(2)17-13-9-11-15-19-29-21-31-33(23-35(29)40)39(25-37(31,5)6)26-38(7,8)32-22-30(36(41)24-34(32)39)20-16-12-10-14-18-28(3)4/h21-24,27-28,40-41H,9-20,25-26H2,1-8H3","CC(CCCCCCc1cc2c(cc1O)C1(CC2(C)C)CC(c2c1cc(O)c(c2)CCCCCCC(C)C)(C)C)C","ZZWLQIMILBITLS-UHFFFAOYSA-N","InChI=1S/C39H60O2/c1-27(2)17-13-9-11-15-19-29-21-31-33(23-35(29)40)39(25-37(31,5)6)26-38(7,8)32-22-30(36(41)24-34(32)39)20-16-12-10-14-18-28(3)4/h21-24,27-28,40-41H,9-20,25-26H2,1-8H3","CC(CCCCCCc1cc2c(cc1O)C1(CC2(C)C)CC(c2c1cc(O)c(c2)CCCCCCC(C)C)(C)C)C","C39H60O2",0,"560.45933116","561.466607612","583.44855224","578.493156718","559.452054708",619.473184076,15.562,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["136578",{"$error":"#N/A"},"5-ethyl-3-hydroxy-4-methylfuran-2(3H)-one",{"$error":"#N/A"},"93859-20-2",{"$error":"#N/A"},"CCC1=C(C)C(O)C(=O)O1",false,"reach_annex_iii","ZZWOFATXVNKRIR-UHFFFAOYSA-N","InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h6,8H,3H2,1-2H3","CCC1=C(C)C(C(=O)O1)O","ZZWOFATXVNKRIR-UHFFFAOYSA-N","InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h6,8H,3H2,1-2H3","CCC1=C(C)C(C(=O)O1)O","C7H10O3",0,"142.06299418","143.070270632","165.05221526","160.096819738","141.055717728",201.076847096,0.0660000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["111151",{"$error":"#N/A"},"6-sec-butyl-2-ethylaniline",{"$error":"#N/A"},"71758-10-6",{"$error":"#N/A"},"CCC(C)c1cccc(CC)c1N",false,"reach_annex_iii","ZZWRNKKMYDEAIK-UHFFFAOYSA-N","InChI=1S/C12H19N/c1-4-9(3)11-8-6-7-10(5-2)12(11)13/h6-9H,4-5,13H2,1-3H3","CCC(c1cccc(c1N)CC)C","ZZWRNKKMYDEAIK-UHFFFAOYSA-N","InChI=1S/C12H19N/c1-4-9(3)11-8-6-7-10(5-2)12(11)13/h6-9H,4-5,13H2,1-3H3","CCC(c1cccc(c1N)CC)C","C12H19N1",0,"177.151749618","178.15902607","200.140970698","195.185575176","176.144473166",236.165602534,3.658,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["91091",{"$error":"#N/A"},"4-(1-methyl-1-phenylethyl)-2-(phenylazo)phenol",{"$error":"#N/A"},"61827-72-3",{"$error":"#N/A"},"CC(C)(c1ccccc1)C2=CC(=N/Nc3ccccc3)/C(=O)C=C2",false,"reach_annex_iii","ZZWRUZILEIPBBA-UHFFFAOYSA-N","InChI=1S/C21H20N2O/c1-21(2,16-9-5-3-6-10-16)17-13-14-20(24)19(15-17)23-22-18-11-7-4-8-12-18/h3-15,19H,1-2H3","O=C1C=CC(=CC1N=Nc1ccccc1)C(c1ccccc1)(C)C","ZZWRUZILEIPBBA-GHVJWSGMSA-N","InChI=1S/C21H20N2O/c1-21(2,16-9-5-3-6-10-16)17-13-14-20(24)19(15-17)23-22-18-11-7-4-8-12-18/h3-15,19H,1-2H3/b23-22+","O=C1C=CC(=CC1/N=N/c1ccccc1)C(c1ccccc1)(C)C","C21H20N2O1",0,"316.15756328","317.164839732","339.14678436","334.191388838","315.150286828",375.171416196,5.689,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42456",{"$error":"#N/A"},"Ethyl 2-oxocyclohexylacetate",{"$error":"#N/A"},"24731-17-7",{"$error":"#N/A"},"CCOC(=O)CC1CCCCC1=O",false,"reach_annex_iii","ZZWSNYNCRUZSPR-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h8H,2-7H2,1H3","CCOC(=O)CC1CCCCC1=O","ZZWSNYNCRUZSPR-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h8H,2-7H2,1H3","CCOC(=O)CC1CCCCC1=O","C10H16O3",0,"184.109944372","185.117220824","207.099165452","202.14376993","183.10266792",243.123797288,1.074,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["104326",{"$error":"#N/A"},"Bis[4-(1-methyl-1-phenylethyl)phenyl] glutarate",{"$error":"#N/A"},"68443-33-4",{"$error":"#N/A"},"CC(C)(c1ccccc1)c2ccc(OC(=O)CCCC(=O)Oc3ccc(cc3)C(C)(C)c4ccccc4)cc2",false,"reach_annex_iii","ZZWYQFFAXIHVRM-UHFFFAOYSA-N","InChI=1S/C35H36O4/c1-34(2,26-12-7-5-8-13-26)28-18-22-30(23-19-28)38-32(36)16-11-17-33(37)39-31-24-20-29(21-25-31)35(3,4)27-14-9-6-10-15-27/h5-10,12-15,18-25H,11,16-17H2,1-4H3","O=C(Oc1ccc(cc1)C(c1ccccc1)(C)C)CCCC(=O)Oc1ccc(cc1)C(c1ccccc1)(C)C","ZZWYQFFAXIHVRM-UHFFFAOYSA-N","InChI=1S/C35H36O4/c1-34(2,26-12-7-5-8-13-26)28-18-22-30(23-19-28)38-32(36)16-11-17-33(37)39-31-24-20-29(21-25-31)35(3,4)27-14-9-6-10-15-27/h5-10,12-15,18-25H,11,16-17H2,1-4H3","O=C(Oc1ccc(cc1)C(c1ccccc1)(C)C)CCCC(=O)Oc1ccc(cc1)C(c1ccccc1)(C)C","C35H36O4",0,"520.261359632","521.268636084","543.250580712","538.29518519","519.25408318",579.275212548,10.046,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["43741","43742","Xylenesulfonic acid","xylenesulphonic acid;Xylenesulphonic acid;XYLENE SULFONIC ACID;xylenesulfonic acid","25321-41-9",{"$error":"#N/A"},"Cc1cccc(c1C)[S](O)(=O)=O;Cc1cccc(c1C)S(O)(=O)=O",false,"cosing;cp_cat;oecd_hpv;norman","ZZXDRXVIRVJQBT-UHFFFAOYSA-N","InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)","Cc1cccc(c1C)S(=O)(=O)O","ZZXDRXVIRVJQBT-UHFFFAOYSA-N","InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)","Cc1cccc(c1C)S(=O)(=O)O","C8H10O3S1",0,"186.03506491","187.042341362","209.02428599","204.068890468","185.027788458",245.048917826,1.279,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["89644",{"$error":"#N/A"},"2,5-Dimethyl-3-(methyldithio)furan",{"$error":"#N/A"},"61197-06-6",{"$error":"#N/A"},"CC1=CC(=C(O1)C)SSC",false,"efsa","ZZXDUGZYDILQMO-UHFFFAOYSA-N","InChI=1S/C7H10OS2/c1-5-4-7(10-9-3)6(2)8-5/h4H,1-3H3","CSSc1cc(oc1C)C","ZZXDUGZYDILQMO-UHFFFAOYSA-N","InChI=1S/C7H10OS2/c1-5-4-7(10-9-3)6(2)8-5/h4H,1-3H3","CSSc1cc(oc1C)C","C7H10O1S2",0,"174.0173064","175.024582852","197.00652748","192.051131958","173.010029948",233.031159316,2.133,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["28262","28263","1,4-Benzenediol, 2-octyl-","2-octylhydroquinone","1706-69-0",{"$error":"#N/A"},"CCCCCCCCC1=C(O)C=CC(O)=C1;CCCCCCCCc1cc(O)ccc1O",false,"kemimarket;reach_annex_iii","ZZXILYOBAFPJNS-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-11-13(15)9-10-14(12)16/h9-11,15-16H,2-8H2,1H3","CCCCCCCCc1cc(O)ccc1O","ZZXILYOBAFPJNS-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-11-13(15)9-10-14(12)16/h9-11,15-16H,2-8H2,1H3","CCCCCCCCc1cc(O)ccc1O","C14H22O2",0,"222.161979944","223.169256396","245.151201024","240.195805502","221.154703492",281.17583286,5.314,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68157",{"$error":"#N/A"},"4-ethyl-1,3-dioxolan-2-one","BUTYLENE CARBONATE","4437-85-8",{"$error":"#N/A"},"CCC1COC(=O)O1",false,"cosing;cp_cat","ZZXUZKXVROWEIF-UHFFFAOYSA-N","InChI=1S/C5H8O3/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3","CCC1COC(=O)O1","ZZXUZKXVROWEIF-UHFFFAOYSA-N","InChI=1S/C5H8O3/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3","CCC1COC(=O)O1","C5H8O3",0,"116.047344116","117.054620568","139.036565196","134.081169674","115.040067664",175.061197032,1.02,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["42202",{"$error":"#N/A"},"2,5-di-tert-butyl-p-benzoquinone","2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione","2460-77-7",{"$error":"#N/A"},"CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C",false,"kemimarket;reach_annex_iii;cp_cat","ZZYASVWWDLJXIM-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3","CC(C1=CC(=O)C(=CC1=O)C(C)(C)C)(C)C","ZZYASVWWDLJXIM-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3","CC(C1=CC(=O)C(=CC1=O)C(C)(C)C)(C)C","C14H20O2",0,"220.14632988","221.153606332","243.13555096","238.180155438","219.139053428",279.160182796,2.894,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["123541",{"$error":"#N/A"},"1,5-dimethyl-1-vinylhex-4-enyl pivalate",{"$error":"#N/A"},"83846-55-3",{"$error":"#N/A"},"CC(C)=CCCC(C)(OC(=O)C(C)(C)C)C=C",false,"reach_annex_iii","ZZYCDPNQWULUFL-UHFFFAOYSA-N","InChI=1S/C15H26O2/c1-8-15(7,11-9-10-12(2)3)17-13(16)14(4,5)6/h8,10H,1,9,11H2,2-7H3","C=CC(OC(=O)C(C)(C)C)(CCC=C(C)C)C","ZZYCDPNQWULUFL-UHFFFAOYSA-N","InChI=1S/C15H26O2/c1-8-15(7,11-9-10-12(2)3)17-13(16)14(4,5)6/h8,10H,1,9,11H2,2-7H3","C=CC(OC(=O)C(C)(C)C)(CCC=C(C)C)C","C15H26O2",0,"238.193280072","239.200556524","261.182501152","256.22710563","237.18600362",297.207132988,3.955,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["144378",{"$error":"#N/A"},"2-(2,6-dibromo-4-{2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl}phenoxy)acetic acid",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},"CC(C)(c1cc(Br)c(OCC(O)=O)c(Br)c1)c1cc(Br)c(OCC(O)=O)c(Br)c1",false,"norman","ZZYDLIUPKSGZKR-UHFFFAOYSA-N","InChI=1S/C19H16Br4O6/c1-19(2,9-3-11(20)17(12(21)4-9)28-7-15(24)25)10-5-13(22)18(14(23)6-10)29-8-16(26)27/h3-6H,7-8H2,1-2H3,(H,24,25)(H,26,27)","OC(=O)COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC(=O)O)(C)C","ZZYDLIUPKSGZKR-UHFFFAOYSA-N","InChI=1S/C19H16Br4O6/c1-19(2,9-3-11(20)17(12(21)4-9)28-7-15(24)25)10-5-13(22)18(14(23)6-10)29-8-16(26)27/h3-6H,7-8H2,1-2H3,(H,24,25)(H,26,27)","OC(=O)COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC(=O)O)(C)C","C19H16Br4O6",0,"655.768039832","656.775316284","678.757260912","673.80186539","654.76076338",714.781892748,7.12,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["9439","9440;9441;105761","Tebufenpyrad","tebufenpyrad (ISO); N-(4-tertbutylbenzyl)-4-chloro-3-ethyl-1-methyl-1Hpyrazole-5- carboxamide;4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide","119168-77-3","68716-49-4","CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl;CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl;O=C(NCC2=CC=C(C(C)(C)C)C=C2)C1=C(Cl)C(CC)=NN1C;CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C",false,"dntscreen;kemimarket;stoffident;swisspest;tox21sl;toxcast;ujibade;t3db;reach_annex_iii;cp_cat;efsa;norman","ZZYSLNWGKKDOML-UHFFFAOYSA-N","InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)","CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C","ZZYSLNWGKKDOML-UHFFFAOYSA-N","InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)","CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C","C18H24Cl1N3O1",0,"333.160790128","334.16806658","356.150011208","351.194615686","332.153513676",392.174643044,4.553,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["68599","68600;110559","2,3-Diaminopyridine","Pyridine-2,3-diyldiamine;Pyridine-2,3-diamine dihydrochloride","452-58-4","71477-20-8","NC1=CC=CN=C1N;Nc1cccnc1N;[H+].[H+].[Cl-].[Cl-].Nc1cccnc1N",false,"kemimarket;reach_annex_iii","ZZYXNRREDYWPLN-UHFFFAOYSA-N","InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)","Nc1ncccc1N","ZZYXNRREDYWPLN-UHFFFAOYSA-N","InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)","Nc1ncccc1N","C5H7N3",0,"109.063997254","110.071273706","132.053218334","127.097822812","108.056720802",168.07785017,-0.136,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["137589",{"$error":"#N/A"},"Docosyl (R)-12-hydroxyoleate",{"$error":"#N/A"},"93980-71-3",{"$error":"#N/A"},"CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\\C=C/CC(O)CCCCCC",false,"reach_annex_iii","ZZYZIGHSNONPPV-UHFFFAOYSA-N","InChI=1S/C40H78O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h28,32,39,41H,3-27,29-31,33-38H2,1-2H3","CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)O","ZZYZIGHSNONPPV-BLCKFSMSSA-N","InChI=1S/C40H78O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h28,32,39,41H,3-27,29-31,33-38H2,1-2H3/b32-28-","CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CC(CCCCCC)O","C40H78O3",0,"606.595096356","607.602372808","629.584317436","624.628921914","605.587819904",665.608949272,18.02,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["127775",{"$error":"#N/A"},"2-(((2-Methyl-1-oxoallyl)oxy)methyl)-2-propyl-1,3-propanediyl bismethacrylate","2-[[(2-methyl-1-oxoallyl)oxy]methyl]-2-propyl-1,3-propanediyl bismethacrylate","85391-84-0",{"$error":"#N/A"},"CCCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C",false,"kemimarket","ZZYZXHWVEYEDLH-UHFFFAOYSA-N","InChI=1S/C19H28O6/c1-8-9-19(10-23-16(20)13(2)3,11-24-17(21)14(4)5)12-25-18(22)15(6)7/h2,4,6,8-12H2,1,3,5,7H3","CCCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C","ZZYZXHWVEYEDLH-UHFFFAOYSA-N","InChI=1S/C19H28O6/c1-8-9-19(10-23-16(20)13(2)3,11-24-17(21)14(4)5)12-25-18(22)15(6)7/h2,4,6,8-12H2,1,3,5,7H3","CCCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C","C19H28O6",0,"352.188588616","353.195865068","375.177809696","370.222414174","351.181312164",411.202441532,3.487,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1395","1396;17126;17127","Minocycline","minocycline;[4S-(4a,4aa,5aa,12aa)]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride;[4S-(4?,4a?,5a?,12a?)]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride;Minocycline hydrochloride","10118-90-8","13614-98-7","[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2;CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=CC=C4N(C)C)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O;[Cl-].CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\\C(=C(N)/O)C1=O)O)N(C)C.[H+];Cl.CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=CC=C4N(C)C)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O",false,"norman;itnantibiotic;massbankref;mzclouddb;nemilist;stoffident;swisspharma;reach_annex_iii;cp_cat;frenchlist;kemimarket;normanpri;oehha","ZZZRUAITSXLWBH-UHFFFAOYSA-N","InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)","CN(C1C(=O)C(C(=O)N)C(=O)C2(C1CC1Cc3c(ccc(c3C(=O)C1C2=O)O)N(C)C)O)C","ZZZRUAITSXLWBH-CSYJEMQYSA-N","InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1","CN([C@@H]1C(=O)C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(ccc(c3C(=O)C1C2=O)O)N(C)C)O)C","C23H27N3O7",0,"457.184900234","458.192176686","480.174121314","475.218725792","456.177623782",516.19875315,-0.806,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["1397","17128","Minocycline","minocycline;[4S-(4a,4aa,5aa,12aa)]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride;[4S-(4?,4a?,5a?,12a?)]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride;Minocycline hydrochloride","10118-90-8","13614-98-7","CN(C)C1C2CC3Cc4c(ccc(O)c4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O)N(C)C;CN(C)C1C2CC3Cc4c(ccc(O)c4C(O)=C3C(=O)C2(O)C(=O)C(=C(N)O)C1=O)N(C)C",false,"norman","ZZZRUAITSXLWBH-UHFFFAOYSA-N","InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)","CN(C1C(=O)C(C(=O)N)C(=O)C2(C1CC1Cc3c(ccc(c3C(=O)C1C2=O)O)N(C)C)O)C","ZZZRUAITSXLWBH-UHFFFAOYSA-N","InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)","CN(C1C(=O)C(C(=O)N)C(=O)C2(C1CC1Cc3c(ccc(c3C(=O)C1C2=O)O)N(C)C)O)C","C23H27N3O7",0,"457.184900234","458.192176686","480.174121314","475.218725792","456.177623782",516.19875315,-0.806000000000001,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]
["90413","90414","Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-","4,6-di-tert-butyl-o-cresol","616-55-7",{"$error":"#N/A"},"CC1=CC(=CC(=C1O)C(C)(C)C)C(C)(C)C;Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C",false,"kemimarket;reach_annex_iii;cp_cat","ZZZRZBIPCKQDQR-UHFFFAOYSA-N","InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)9-12(13(10)16)15(5,6)7/h8-9,16H,1-7H3","Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C","ZZZRZBIPCKQDQR-UHFFFAOYSA-N","InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)9-12(13(10)16)15(5,6)7/h8-9,16H,1-7H3","Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C","C15H24O1",0,"220.182715388","221.18999184","243.171936468","238.216540946","219.175438936",279.196568304,5.265,"FALSE",{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"}]