Number,Source,CAS,Substance_Name,Molecular_Formula,MW_g_per_mol,Monoisotopic_mass,SMILES,min_logD_pH_4-10,logD_pH_7.5,InChI,InChIKey,PubChem_CID,DTXSID
1,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",299-27-4,(Potassium) gluconate,C6H12O7,196.2,196.0583,C(C(C(C(C(C(=O)[O-])O)O)O)O)O,-6.94,-6.84,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1",RGHNJXZEOKUKBD-UHFFFAOYSA-M,4134252,-
2,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",140-31-8,2-Piperazin-1-ylethylamine,C6H15N3,129.2,129.1266,C1CN(CCN1)CCN,-7.42,-4.7,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",IMUDHTPIFIBORV-UHFFFAOYSA-N,8795,DTXSID2021997
3,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",2855-13-2,Isophoronediamine,C10H22N2,170.3,170.1783,NCC1(C)CC(N)CC(C1)(C)C,-5.11,-4.03,"InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3",RNLHGQLZWXBQNY-UHFFFAOYSA-N,17857,DTXSID6027503
4,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",45021-77-0,(3-Acrylamidopropyl)-trimethylammonium (chloride),C9H19N2O,171.3,171.1497,C=CC(=O)NCCC[N+](C)(C)C,-4.13,-4.13,"InChI=1S/C9H18N2O/c1-5-9(12)10-7-6-8-11(2,3)4/h5H,1,6-8H2,2-4H3/p+1",RUACIFFMSHZUKZ-UHFFFAOYSA-O,156323,DTXSID30276453
5,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",83016-70-0,"N,N,N'-Trimethyl-N'-(2-hydroxyethyl)-bis(2-aminoethyl)ether",C9H22N2O2,190.3,190.1681,OCCN(CCOCCN(C)C)C,-7.48,-3.03,"InChI=1S/C9H22N2O2/c1-10(2)5-8-13-9-6-11(3)4-7-12/h12H,4-9H2,1-3H3",NCUPDIHWMQEDPR-UHFFFAOYSA-N,3086157,DTXSID5044734
6,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",51410-72-1,Methacrylamido propyl trimethyl ammonium chloride,C10H21N2O,185.3,185.1654,CC(=C)C(=O)NCCC[N+](C)(C)C,-3.74,-3.74,"InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1",VZTGWJFIMGVKSN-UHFFFAOYSA-O,106429,DTXSID9045051
7,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",3033-62-3,Bis(2-dimethylaminoethyl)ether,C8H20N2O,160.3,160.1576,CN(CCOCCN(C)C)C,-6.8,-2.61,"InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3",GTEXIOINCJRBIO-UHFFFAOYSA-N,18204,DTXSID5027512
8,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",81-04-9,"1,5-Naphthalenedisulfonic acid",C10H8O6S2,288.3,287.9762,C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O,-3.43,-3.43,"InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)",XTEGVFVZDVNBPF-UHFFFAOYSA-N,6666,DTXSID5046982
9,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",34730-59-1,Sodium 2-(2-aminoethylamino)ethanesulfonate,C4H12N2O3S,168.2,168.0569,NCCNCCS(=O)(=O)[O-],-5.68,-3.12,"InChI=1S/C4H12N2O3S/c5-1-2-6-3-4-10(7,8)9/h6H,1-5H2,(H,7,8,9)/p-1",IVGRSQBDVIJNDA-UHFFFAOYSA-M,23293392,-
10,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",3030-47-5,"1,1,4,7,7,-Pentamethyldiethylenetriamine",C9H23N3,173.3,173.1892,CN(CCN(C)C)CCN(C)C,-6.72,-2.25,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",UKODFQOELJFMII-UHFFFAOYSA-N,18196,DTXSID7029249
11,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",52556-42-0,3-Allyloxy-2-hydroxy-1-propanesulfonic acid (sodium salt),C6H11O5S,196.2,195.0327,C=CCOCC(CS(=O)(=O)[O-])O,-3.13,-3.13,"InChI=1S/C6H12O5S/c1-2-3-11-4-6(7)5-12(8,9)10/h2,6-7H,1,3-5H2,(H,8,9,10)/p-1",KOQQKLZTINXBAS-UHFFFAOYSA-M,19842676,-
12,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",55589-62-3,Acesulfame K,C4H5NO4S,163.2,162.9934,O=C1C=C(C)OS(=O)(=O)[N-]1,-1.49,-1.49,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)/p-1",YGCFIWIQZPHFLU-UHFFFAOYSA-M,3262017,-
13,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",512-42-5,Sodium methyl sulfate,CH4O4S,112.1,111.9825,COS(=O)(=O)[O-],-2.84,-2.84,"InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1",JZMJDSHXVKJFKW-UHFFFAOYSA-M,4694097,DTXSID3043732
14,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",280-57-9,"1,4-Diazabicyclo-(2.2.2)octane",C6H12N2,112.2,112.1000,C1CN2CCN1CC2,-4.37,-2.37,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,IMNIMPAHZVJRPE-UHFFFAOYSA-N,9237,DTXSID0022016
15,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",5165-97-9,Sodium 2-Acrylamino-2-methylpropane sulfonate,C7H12NO4S,207.2,207.0565,C=CC(=O)NC(CS(=O)(=O)[O-])(C)C,-2.71,-2.71,"InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/p-1",XHZPRMZZQOIPDS-UHFFFAOYSA-M,6999106,-
16,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",52722-86-8,"4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine",C11H23NO2,201.3,201.1729,OCCN1C(C)(C)CC(CC1(C)C)O,-3.29,-2.19,"InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3",STEYNUVPFMIUOY-UHFFFAOYSA-N,104301,DTXSID4068795
17,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",3039-83-6,Sodium vinylsulfonate,C2H3O3S,108.1,106.9803,C=CS(=O)(=O)[O-],-2.6,-2.6,"InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1",NLVXSWCKKBEXTG-UHFFFAOYSA-M,4644996,-
18,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",17636-10-1,3-Mercapto-1-propanesulfonic acid sodium salt,C3H7O3S2,156.2,154.9837,SCCCS(=O)(=O)[O-],-2.76,-2.56,"InChI=1S/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6)/p-1",OBDVFOBWBHMJDG-UHFFFAOYSA-M,3248129,-
19,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",342573-75-5,(1-Ethyl-3-methylimidazolium) ethyl sulfate,C2H5O4S,126.1,124.9909,CCOS(=O)(=O)[O-],-2.48,-2.48,"InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)/p-1",KIWBPDUYBMNFTB-UHFFFAOYSA-M,3804841,DTXSID4043729
20,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",1704-62-7,2-(2-(Dimethylamino)ethoxy)ethanol,C6H15NO2,133.2,133.1103,OCCOCCN(C)C,-4.03,-1.93,"InChI=1S/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3",YSAANLSYLSUVHB-UHFFFAOYSA-N,74348,DTXSID1027427
21,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",108-80-5,Cyanuric acid,C3H3N3O3,129.1,129.0174,C1(=O)NC(=O)NC(=O)N1,-4.16,-2.71,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",ZFSLODLOARCGLH-UHFFFAOYSA-N,7956,DTXSID7024873
22,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",56-93-9,Benzyltrimethylammonium,C10H16N,150.2,150.1283,C[N+](Cc1ccccc1)(C)C,-2.25,-2.25,"InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1",YOUGRGFIHBUKRS-UHFFFAOYSA-N,5964,DTXSID8047977
23,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",1561-92-8,2-Methyl-2-propene-1-sulfonic acid sodium salt,C4H8O3S,136.2,136.0189,CC(=C)CS(=O)(=O)[O-],-2.21,-2.21,"InChI=1S/C4H8O3S/c1-4(2)3-8(5,6)7/h1,3H2,2H3,(H,5,6,7)/p-1",XEEYSDHEOQHCDA-UHFFFAOYSA-M,3262020,-
24,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",121-47-1,Sulfanilic acid,C6H7NO3S,173.2,173.0147,Nc1cccc(c1)S(=O)(=O)O,-2.05,-2.05,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",ZAJAQTYSTDTMCU-UHFFFAOYSA-N,8474,DTXSID6024462
25,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",121-57-3,Sulfanilic acid,C6H7NO3S,173.2,173.0147,Nc1ccc(cc1)S(=O)(=O)O,-2.05,-2.05,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",HVBSAKJJOYLTQU-UHFFFAOYSA-N,8479,DTXSID6024464
26,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",108-78-1,Melamine,C3H6N6,126.1,126.0654,Nc1nc(N)nc(n1)N,-2.58,-2.3,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,7955,DTXSID6020802
27,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",1571-33-1,Phenylphosphonic acid,C6H7O3P,158.1,158.0133,C1=CC=C(C=C1)P(=O)(O)O,-3.93,-2.23,"InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",QLZHNIAADXEJJP-UHFFFAOYSA-N,15295,DTXSID2044399
28,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",497-18-7,Carbodihydrazide,CH6N4O,90.1,90.0542,NNC(=O)NN,-2,-1.96,"InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)",XEVRDFDBXJMZFG-UHFFFAOYSA-N,73948,DTXSID5038757
29,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",5205-93-6,N-(3-(dimethylamino)-propyl)methacrylamide,C9H18N2O,170.3,170.1419,CC(=C)C(=O)NCCCN(C)C,-3.07,-1.37,"InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)",GDFCSMCGLZFNFY-UHFFFAOYSA-N,78882,DTXSID7040154
30,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",98-67-9,p-Phenolsulfonic acid hydrate,C6H6O4S,174.2,173.9987,Oc1ccc(cc1)S(=O)(=O)O,-2.64,-1.54,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",FEPBITJSIHRMRT-UHFFFAOYSA-N,4765,DTXSID1046421
31,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",768-94-5,Adamantan-1-amine,C10H17N,151.3,151.1361,C1C2CC3CC1CC(C2)(C3)N,-1.57,-1.35,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",DKNWSYNQZKUICI-UHFFFAOYSA-N,2130,DTXSID8022117
32,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",1493-13-6,Trifluoromethanesulfonic acid,CHO3F3S,150.1,149.9599,FC(S(=O)(=O)O)(F)F,-1.23,-1.23,"InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)",ITMCEJHCFYSIIV-UHFFFAOYSA-N,62406,DTXSID2044397
33,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",3965-55-7,Dimethyl-5-sulfoisophthalate sodium salt,C10H9O7S,274.2,273.0069,COC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)OC,-1.22,-1.22,"InChI=1S/C10H10O7S/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)/p-1",HTXMGVTWXZBZNC-UHFFFAOYSA-M,1551097,-
34,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",7529-22-8,N-methylmorpholine-N-oxide,C5H11NO2,117.1,117.0790,CN1(=O)CCOCC1,-1.15,-1.15,"InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3",LFTLOKWAGJYHHR-UHFFFAOYSA-N,82029,DTXSID3029287
35,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",622-40-2,2-(4-Morpholinyl)ethanol,C6H13NO2,131.2,131.0946,OCCN1CCOCC1,-3.74,-0.89,"InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2",KKFDCBRMNNSAAW-UHFFFAOYSA-N,61163,DTXSID2022090
36,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",6331-96-0,"2-Amino-4,5-dichlorobenzenesulfonic acid",C6H5NO3SCl2,242.1,240.9367,Nc1cc(Cl)c(cc1S(=O)(=O)O)Cl,-0.84,-0.84,"InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)",AKLDPNVZTZIVFA-UHFFFAOYSA-N,235712,DTXSID5074921
37,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",104-15-4,p-Toluenesulfonic acid,C7H8O3S,172.2,172.0194,Cc1ccc(cc1)S(=O)(=O)O,-0.71,-0.71,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",JOXIMZWYDAKGHI-UHFFFAOYSA-N,6101,DTXSID0026701
38,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",81-67-2,Saccharine,C7H5NO3S,183.2,182.9990,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,-0.49,-0.49,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",CVHZOJJKTDOEJC-UHFFFAOYSA-N,5143,DTXSID5021251
39,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",288-88-0,"1,2,4-Triazole",C2H3N3,69.1,69.0327,c1[nH]ncn1,-0.75,-0.41,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",NSPMIYGKQJPBQR-UHFFFAOYSA-N,9257,DTXSID6027131
40,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",542-02-9,"6-Methyl-1,3,5-triazine-diamine",C4H7N5,125.1,125.0701,Cc1nc(N)nc(n1)N,-2.21,-0.17,"InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)",NJYZCEFQAIUHSD-UHFFFAOYSA-N,10949,DTXSID5029186
41,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",85-47-2,Naphthalene-1-sulfonic acid,C10H8O3S,208.2,208.0194,C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O,-0.23,-0.23,"InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)",PSZYNBSKGUBXEH-UHFFFAOYSA-N,6812,DTXSID7048033
42,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",1300-72-7,Dimethylbenzenesulfonic acid,C8H10O3S,186.2,186.0351,Cc1ccc(cc1C)S(=O)(=O)[O-],-0.2,-0.2,"InChI=1S/C8H10O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1",WYCOJIVDCGJKDB-UHFFFAOYSA-M,3623887,-
43,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",25321-41-9,Dimethylbenzenesulfonic acid,C8H10O3S,186.2,186.0351,Cc1cccc(c1C)S(=O)(=O)O,-0.2,-0.2,"InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)",ZZXDRXVIRVJQBT-UHFFFAOYSA-N,172623,DTXSID50881225
44,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",103-83-3,Benzyldimethylamine,C9H13N,135.2,135.1048,CN(Cc1ccccc1)C,-1.57,0.5,"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3",XXBDWLFCJWSEKW-UHFFFAOYSA-N,7681,DTXSID8021854
45,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",105-60-2,?-Caprolactam,C6H11NO,113.2,113.0841,C1CCC(=O)NCC1,0.31,0.31,"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",JBKVHLHDHHXQEQ-UHFFFAOYSA-N,7768,DTXSID4020240
46,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",23386-52-9,Dicyclohexyl sulfosuccinate sodium salt,C16H25O7S,362.4,361.1321,O=C(CC(S(=O)(=O)[O-])C(=O)OC1CCCCC1)OC1CCCCC1,0.42,0.42,"InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21)/p-1",QPSVFNQMURAADJ-UHFFFAOYSA-M,3563590,-
47,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",129909-90-6,Amicarbazone,C10H19N5O2,241.3,241.1539,CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C,0.94,0.96,"InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)",ORFPWVRKFLOQHK-UHFFFAOYSA-N,153920,DTXSID3034329
48,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",288-13-1,Pyrazole,C3H4N2,68.1,68.0374,C1=CNN=C1,0.26,0.28,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",WTKZEGDFNFYCGP-UHFFFAOYSA-N,1048,DTXSID2059774
49,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",104-23-4,4-((4-Aminophenyl)diazenyl)benzene sulfonic acid,C12H11N3O3S,277.3,277.0521,Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O,0.35,0.36,"InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)",PPVRMPPLECDING-UHFFFAOYSA-N,17224,DTXSID4041731
50,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",70-55-3,Toluenesulfonamide,C7H9NO2S,171.2,171.0354,CC1=CC=C(C=C1)S(=O)(=O)N,0.98,1.09,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",LMYRWZFENFIFIT-UHFFFAOYSA-N,6269,DTXSID8029105
51,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",88-19-7,Toluenesulfonamide,C7H9NO2S,171.2,171.0354,Cc1ccccc1S(=O)(=O)N,0.98,1.09,"InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",YCMLQMDWSXFTIF-UHFFFAOYSA-N,6924,DTXSID7021362
52,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",102-06-7,"1,3-Diphenylguanidine",C13H13N3,211.3,211.1109,N=C(Nc1ccccc1)Nc1ccccc1,0.72,1.35,"InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)",OWRCNXZUPFZXOS-UHFFFAOYSA-N,7594,DTXSID3025178
53,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",80-08-0,Dapsone,C12H12N2O2S,248.3,248.0620,Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,1.26,1.27,"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",MQJKPEGWNLWLTK-UHFFFAOYSA-N,2955,DTXSID4020371
54,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",19715-19-6,"3,5-Di-tert-butylsalicylic acid",C15H22O3,250.3,250.1569,CC(C)(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)(C)C,1.54,1.56,"InChI=1S/C15H22O3/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)",ZWQBZEFLFSFEOS-UHFFFAOYSA-N,88208,DTXSID2066519
55,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",1025-15-6,"1,3,5-Triallyl-1,3,5-triazinane-2,4,6-trione",C12H15N3O3,249.3,249.1113,C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,1.83,1.83,"InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2",KOMNUTZXSVSERR-UHFFFAOYSA-N,13931,DTXSID0026175
56,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",87-62-7,"2,6-Dimethylaniline",C8H11N,121.2,121.0891,Cc1cccc(c1N)C,1.69,2.17,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",UFFBMTHBGFGIHF-UHFFFAOYSA-N,6896,DTXSID8026307
57,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",80-09-1,Bisphenol S,C12H10O4S,250.3,250.0300,Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,-1.49,1.92,"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H",VPWNQTHUCYMVMZ-UHFFFAOYSA-N,6626,DTXSID3022409
58,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",97-39-2,"1,3-Di-o-tolylguanidine",C15H17N3,239.3,239.1422,N=C(Nc1ccccc1C)Nc1ccccc1C,1.74,2.34,"InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)",OPNUROKCUBTKLF-UHFFFAOYSA-N,7333,DTXSID2026606
59,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",95-79-4,5-Chloro-2-methylaniline,C7H8NCl,141.6,141.0345,CC1=C(C=C(C=C1)Cl)N,2.17,2.26,"InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3",WRZOMWDJOLIVQP-UHFFFAOYSA-N,7260,DTXSID5020287
60,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",101-77-9,"4,4-Diaminodiphenylmethane",C13H14N2,198.3,198.1157,Nc1ccc(cc1)Cc1ccc(cc1)N,1.3,2.41,"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2",YBRVSVVVWCFQMG-UHFFFAOYSA-N,7577,DTXSID6022422
61,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",834-12-8,Ametryn,C9H17N5S,227.3,227.1205,CCNc1nc(NC(C)C)nc(n1)SC,0.7,2.53,"InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",RQVYBGPQFYCBGX-UHFFFAOYSA-N,13263,DTXSID1023869
62,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",35948-25-5,"9,10-Dihydro-9-oxa-10-phosphaphenanthrene-10-oxide",C12H9O2P,216.2,216.0340,O=P1Oc2ccccc2c2c1cccc2,2.74,2.74,"InChI=1S/C12H9O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8,15H",VBQRUYIOTHNGOP-UHFFFAOYSA-N,37314,DTXSID6044563
63,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",13674-84-5,Tri-(2-chloroisopropyl)phosphate,C9H18O4PCl3,327.6,326.0008,ClCC(OP(=O)(OC(CCl)C)OC(CCl)C)C,3.36,3.36,"InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,26176,DTXSID5026259
64,"Schulze, S., Zahn, D., Montes, R., Rodil, R., Quintana, J.B., Knepper, T.P., Reemtsma, T., Berger, U., 2019. Occurrence of emerging persistent and mobile organic contaminants in European water samples, Water Res 153, 80-90.",101-72-4,"N1-isopropyl-N4-phenylbenzene-1,4-diamine",C15H18N2,226.3,226.1470,CC(Nc1ccc(cc1)Nc1ccccc1)C,1.48,3.62,"InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3",OUBMGJOQLXMSNT-UHFFFAOYSA-N,7573,DTXSID1025485
65,,100-97-0,Hexamethylenetetramine,C6H12N4,140.2,140.1062,C1N2CN3CN1CN(C2)C3,-1.79,0.38,InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2,VKYKSIONXSXAKP-UHFFFAOYSA-N,4101,DTXSID6020692
66,,839-90-7,"1,3,5-Tris(2-hydroxyethyl)cyanuric acid",C9H15N3O6,261.2,261.0961,C(CO)N1C(=O)N(C(=O)N(C1=O)CCO)CCO,-2.43,-2.43,"InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2",BPXVHIRIPLPOPT-UHFFFAOYSA-N,13286,DTXSID4026266
67,,91-76-9,"2,4-Diamino-6-phenyl-1,3,5-triazine",C9H9N5,187.2,187.0858,C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,-0.3,1.72,"InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)",GZVHEAJQGPRDLQ-UHFFFAOYSA-N,7064,DTXSID1020142
68,,88-12-0,1-Vinyl-2-pyrrolidone,C6H9NO,111.1,111.0684,C=CN1CCCC1=O,0.15,0.15,"InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2",WHNWPMSKXPGLAX-UHFFFAOYSA-N,6917,DTXSID2021440
69,,577-11-7,Dioctyl sulfosuccinate sodium salt,C20H37O7S,422.6,421.2260,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-],2.86,2.86,"InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/p-1",HNSDLXPSAYFUHK-UHFFFAOYSA-M,3968000,-
70,,920-66-1,Hexafluoroisopropanol,C3H2OF6,168.0,168.0010,C(C(F)(F)F)(C(F)(F)F)O,-0.53,1.33,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",BYEAHWXPCBROCE-UHFFFAOYSA-N,13529,DTXSID1022134
71,,657-24-9,Metformin,C4H11N5,129.2,129.1014,CN(C)C(=N)N=C(N)N,-3.66,-3.66,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,4091,DTXSID2023270
72,,60142-96-3,Gabapentin,C9H17NO2,171.2,171.1259,C1CCC(CC1)(CC(=O)O)CN,-1.76,-1.27,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",UGJMXCAKCUNAIE-UHFFFAOYSA-N,3446,DTXSID0020074
73,,616-45-5,2-Pyrrolidone,C4H7NO,85.1,85.0528,C1CC(=O)NC1,-0.58,-0.58,"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)",HNJBEVLQSNELDL-UHFFFAOYSA-N,12025,DTXSID8027246
74,,6610-29-3,4-Methyl-3-thiosemicarbazide,C2H7N3S,105.2,105.0361,CNC(=S)NN,-0.78,-0.55,"InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)",PTVZQOAHCSKAAS-UHFFFAOYSA-N,2723853,DTXSID7044390
75,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",330-54-1,Diuron,C9H10N2OCl2,233.1,232.0170,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,2.53,2.53,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,3120,DTXSID0020446
76,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",56773-42-3,Perfluorooctanoic acid,C8HO2F15,414.1,413.9737,C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,3.05,3.05,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/p-1",YFSUTJLHUFNCNZ-UHFFFAOYSA-M,3736298,DTXSID80108992
77,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",62037-80-3,GenX,C6HO3F11,330.1,329.9750,C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)[O-],0.47,0.47,"InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)/p-1",CSEBNABAWMZWIF-UHFFFAOYSA-M,3646715,-
78,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",3622-84-2,n-Butylbenzenesulphonamide,C10H15NO2S,213.3,213.0824,CCCCNS(=O)(=O)C1=CC=CC=C1,1.94,2.13,"InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",IPRJXAGUEGOFGG-UHFFFAOYSA-N,19241,DTXSID7027540
79,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",123-91-1,"1,4-dioxane",C4H8O2,88.1,88.0524,C1COCCO1.C1COCCO1,-0.09,-0.09,InChI=1S/2C4H8O2/c2*1-2-6-4-3-5-1/h2*1-4H2,FZTLLUYFWAOGGB-UHFFFAOYSA-N,18956710,-
80,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",126-86-3,Surfynol 104,C14H26O2,226.4,226.1933,CC(C)CC(C)(C#CC(C)(CC(C)C)O)O,3.17,3.17,"InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3",LXOFYPKXCSULTL-UHFFFAOYSA-N,31362,DTXSID7027041
81,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",76-05-1,Trifluoroacetate,C2HO2F3,114.0,113.9929,C(=O)(C(F)(F)F)O,-2.62,-2.62,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",DTQVDTLACAAQTR-UHFFFAOYSA-N,6422,DTXSID9041578
82,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",137862-53-4,Valsartan acid,C14H10N4O2,266.3,266.0804,C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3,-1.96,-1.35,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,19388302,DTXSID20881090
83,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",15307-86-5,Diclofenac,C14H11NO2Cl2,296.1,295.0167,C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl,0.73,1.04,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,3033,DTXSID6022923
84,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",461-58-5,Cyanoguanidine,C2H4N4,84.1,84.0436,C(#N)N=C(N)N,-1.03,-1.03,"InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)",QGBSISYHAICWAH-UHFFFAOYSA-N,10005,DTXSID1020354
85,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",60-00-4,EDTA,C10H16N2O8,292.2,292.0907,C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",KCXVZYZYPLLWCC-UHFFFAOYSA-N,6049,DTXSID6022977
86,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",67-43-6,N-carboxymethyliminobis(ethylenenitrilo)tetra(acetic acid),C14H23N3O10,393.3,393.1383,C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,-19.9,-18.1,"InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)",QPCDCPDFJACHGM-UHFFFAOYSA-N,3053,DTXSID2023434
87,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",100-02-7,Nitrophenol,C6H5NO3,139.1,139.0269,C1=CC(=CC=C1[N+](=O)[O-])O,-0.46,1.05,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",BTJIUGUIPKRLHP-UHFFFAOYSA-N,980,DTXSID0021834
88,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",114-07-8,Erythromycin,C37H67NO13,733.9,733.4612,CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,-0.89,1.08,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",ULGZDMOVFRHVEP-UHFFFAOYSA-N,3255,-
89,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",115-96-8,Tris(2-chloroethyl)phosphate (TCEP),C6H12O4PCl3,285.5,283.9539,C(CCl)OP(=O)(OCCCl)OCCCl,2.11,2.11,"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",HQUQLFOMPYWACS-UHFFFAOYSA-N,8295,DTXSID5021411
90,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",117-96-4,Diatrizoic acid,C11H8N2O4I3,612.9,613.7696,CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I,-0.64,-0.63,"InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)",YVPYQUNUQOZFHG-UHFFFAOYSA-N,2140,DTXSID0044521
91,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",13674-87-8,"Tris(1,3-dichloro-2-propyl)phosphate (TDIP)",C9H15O4PCl6,430.9,427.8839,C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,4.28,4.28,"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",ASLWPAWFJZFCKF-UHFFFAOYSA-N,26177,DTXSID9026261
92,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",139-40-2,Propazine,C9H16N5Cl,229.7,229.1094,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,2.23,2.61,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",WJNRPILHGGKWCK-UHFFFAOYSA-N,4937,DTXSID3021196
93,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",143-24-8,Tetraglyme,C10H22O5,222.3,222.1467,COCCOCCOCCOCCOC,-0.06,-0.06,"InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",ZUHZGEOKBKGPSW-UHFFFAOYSA-N,8925,DTXSID7044396
94,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",15214-89-8,2-Acrylamido-2-methylpropanesulphonic acid,C7H13NO4S,207.2,207.0565,CC(C)(CS(=O)(=O)O)NC(=O)C=C,-2.71,-2.71,"InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)",XHZPRMZZQOIPDS-UHFFFAOYSA-N,65360,DTXSID5027770
95,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",15687-27-1,Ibuprofen,C13H18O2,206.3,206.1307,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,0.32,1.25,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",HEFNNWSXXWATRW-UHFFFAOYSA-N,3672,DTXSID5020732
96,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",1634-04-4,Methyl tert-butyl ether (MTBE),C5H12O,88.2,88.0888,CC(C)(C)OC,1.18,1.18,"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",BZLVMXJERCGZMT-UHFFFAOYSA-N,15413,DTXSID3020833
97,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",1912-24-9,Atrazine,C8H14N5Cl,215.7,215.0938,CCNC1=NC(=NC(=N1)Cl)NC(C)C,1.79,2.2,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,2256,DTXSID9020112
98,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",1506-02-1,"6-Acetyl-1,1,2,4,4,7-hexamethyltetralin (AHTN)",C18H26O,258.4,258.1984,CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C,4.96,4.96,"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",DNRJTBAOUJJKDY-UHFFFAOYSA-N,89440,DTXSID7041544
99,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",3380-34-5,Triclosan,C12H7O2Cl3,289.5,287.9512,C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,3.07,4.76,"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",XEFQLINVKFYRCS-UHFFFAOYSA-N,5564,DTXSID5032498
100,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",51-28-5,"2,4-Dinitrophenol",C6H4N2O5,184.1,184.0120,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,-0.41,-0.37,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",UFBJCMHMOXMLKC-UHFFFAOYSA-N,1493,DTXSID0020523
101,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",57-83-0,Progesterone,C21H30O2,314.5,314.2246,CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,4.15,4.15,"InChI=1S/C21H30O2/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/h12,16-19H,4-11H2,1-3H3",RJKFOVLPORLFTN-UHFFFAOYSA-N,4920,-
102,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",826-36-8,Vincubine,C9H17NO,155.2,155.1310,CC1(CC(=O)CC(N1)(C)C)C,-2.03,0.14,"InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3",JWUXJYZVKZKLTJ-UHFFFAOYSA-N,13220,DTXSID4041527
103,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",95-14-7,Benzotriazoles,C6H5N3,119.1,119.0483,C1=CC2=NNN=C2C=C1,0.35,1.25,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,7220,DTXSID6020147
104,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",375-73-5,Perfluorobutanesulfonic acid (PFBS),C4HO3F9S,300.1,299.9503,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,0.25,0.25,"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)",JGTNAGYHADQMCM-UHFFFAOYSA-N,67815,DTXSID5030030
105,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",152459-95-5,Imatinib,C29H31N7O,493.6,493.2590,CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,0.66,3.87,"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)",KTUFNOKKBVMGRW-UHFFFAOYSA-N,5291,DTXSID3037125
106,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",76-74-4,Pentobarbital,C11H18N2O3,226.3,226.1317,CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,0.02,1.59,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",WEXRUCMBJFQVBZ-UHFFFAOYSA-N,4737,DTXSID7023435
107,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",93413-69-5,Venlafaxine,C17H27NO2,277.4,277.2042,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,-0.75,1.32,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,5656,DTXSID6023737
108,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",119-61-9,Benzophenone,C13H10O,182.2,182.0732,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2,3.43,3.43,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,RWCCWEUUXYIKHB-UHFFFAOYSA-N,3102,DTXSID0021961
109,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",108-20-3,Diisopropyl ether,C6H14O,102.2,102.1045,CC(C)OC(C)C,1.67,1.67,"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",ZAFNJMIOTHYJRJ-UHFFFAOYSA-N,7914,DTXSID4021890
110,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",144-83-2,Sulfapyridine,C11H11N3O2S,249.3,249.0572,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,0.07,0.21,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",GECHUMIMRBOMGK-UHFFFAOYSA-N,5336,DTXSID3026067
111,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",18559-94-9,Salbutamol,C13H21NO3,239.3,239.1521,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,-2.36,-1.23,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",NDAUXUAQIAJITI-UHFFFAOYSA-N,2083,DTXSID5021255
112,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",50-48-6,Amitriptyline,C20H23N,277.4,277.1830,CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,1.31,2.57,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",KRMDCWKBEZIMAB-UHFFFAOYSA-N,2160,DTXSID7022594
113,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",95-16-9,Benzothiazole,C7H5NS,135.2,135.0143,C1=CC=C2C(=C1)N=CS2,2.11,2.11,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,7222,DTXSID7024586
114,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",111-96-6,Diethylene glycol dimethyl ether,C6H14O3,134.2,134.0943,COCCOCCOC,0.03,0.03,"InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",SBZXBUIDTXKZTM-UHFFFAOYSA-N,8150,DTXSID1024621
115,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",66108-95-0,Iohexol,C19H26N3O9I3,821.1,820.8803,CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,-1.96,-1.95,"InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)",NTHXOOBQLCIOLC-UHFFFAOYSA-N,3730,DTXSID6023157
116,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",791-28-6,Triphenyl phosphorus oxide,C18H15OP,278.3,278.0861,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,4.76,4.76,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",FIQMHBFVRAXMOP-UHFFFAOYSA-N,13097,DTXSID2022121
117,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",98-95-3,Nitrobenzene,C6H5NO2,123.1,123.0320,C1=CC=C(C=C1)[N+](=O)[O-],1.91,1.91,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,LQNUZADURLCDLV-UHFFFAOYSA-N,7416,DTXSID3020964
118,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",131-57-7,Oxybezone,C14H12O3,228.2,228.0786,COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O,1.57,3.07,"InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3",DXGLGDHPHMLXJC-UHFFFAOYSA-N,4632,DTXSID3022405
119,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",121-82-4,RDX ,C3H6N6O6,222.1,222.0349,C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],-1.16,-1.16,InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,XTFIVUDBNACUBN-UHFFFAOYSA-N,8490,DTXSID9024142
120,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",78-51-3,Tris(2-butoxyethyl)phosphate,C18H39N7P,384.5,384.3005,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,3.94,3.94,"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3",WTLBZVNBAKMVDP-UHFFFAOYSA-N,6540,DTXSID5021758
121,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",85-98-3,"1,3-Diethyldiphenylurea",C17H20N2O,268.4,268.1576,CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2,3.56,3.56,"InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3",PZIMIYVOZBTARW-UHFFFAOYSA-N,6828,DTXSID8025040
122,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",96-76-4,"2,4-Di-tert-butylphenol",C14H22O,206.3,206.1671,CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C,4.7,4.76,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",ICKWICRCANNIBI-UHFFFAOYSA-N,7311,DTXSID2026602
123,"Neumann, M., Schliebner, I., UBA Texte 126/2019: Protecting the sources of our drinking water - The criteria for identifying persistent, mobile, and toxic (PMT) substances and very persistent, and very mobile (vPvM) substances under EU REACH regulation (EC) No 1907/2006; German Environment Agency (UBA), Dessau-Roßlau, Germany, 2019.",144689-24-7,Olmesartan,C24H26N6O3,446.5,446.2066,CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O,-0.81,-0.3,"InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)",VTRAEEWXHOVJFV-UHFFFAOYSA-N,158781,DTXSID2040571
124,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",94201-73-7,tetrahydro-4-methyl-2-phenyl-2H-pyran,C12H16O,176.3,176.1201,CC1=CC(OC=C1)C1CCCC=C1,2.84,2.84,"InChI=1S/C12H16O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h3,5,7-9,11-12H,2,4,6H2,1H3",ZMGWILBWVCWZRZ-UHFFFAOYSA-N,0,-
125,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",23949-66-8,N-(2-ethoxyphenyl)-N'-(2-ethylphenyl)oxamide,C18H20N2O3,312.4,312.1474,CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC,3.58,3.76,"InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)",YIMHRDBSVCPJOV-UHFFFAOYSA-N,90303,DTXSID1066944
126,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",109293-98-3,"sodium 2-[N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylate",C15H12N4O3F2,334.3,334.0877,O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)[O-])\C,1.16,1.16,"InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/p-1/b20-8+",IRJQWZWMQCVOLA-DNTJNYDQSA-M,53316395,-
127,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",497-19-8,sodium carbonate,CH2O3,62.0,62.0004,[O-][12C](=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2/i1+0",BVKZGUZCCUSVTD-IGMARMGPSA-L,0,-
128,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",471-34-1,calcium carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
129,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",637-92-3,2-ethoxy-2-methylpropane,C6H14O,102.2,102.1045,CCOC(C)(C)C,1.54,1.54,"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",NUMQCACRALPSHD-UHFFFAOYSA-N,12512,DTXSID0025604
130,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",144-55-8,sodium hydrogencarbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
131,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",994-05-8,2-methoxy-2-methylbutane,C6H14O,102.2,102.1045,CCC(OC)(C)C,1.7,1.7,"InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3",HVZJRWJGKQPSFL-UHFFFAOYSA-N,61247,DTXSID8024521
132,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",26471-62-5,m-tolylidene diisocyanate,C9H6N2O2,174.2,174.0429,O=C=Nc1ccc(c(c1)N=C=O)C,2.31,2.31,"InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3",DVKJHBMWWAPEIU-UHFFFAOYSA-N,11443,DTXSID7026156
133,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",101-68-8,"4,4'-methylenediphenyl diisocyanate",C15H10N2O2,250.3,250.0742,O=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=O,3.88,3.88,"InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2",UPMLOUAZCHDJJD-UHFFFAOYSA-N,7570,DTXSID7025180
134,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",584-08-7,potassium carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
135,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",513-77-9,barium carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
136,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",156-62-7,calcium cyanamide,CH2N2,42.0,42.0218,[N-]=C=[N-],-0.39,-0.25,InChI=1S/CN2/c2-1-3/q-2,YNPNDPSDUHYDEO-UHFFFAOYSA-N,56955907,-
137,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",630-08-0,carbon monoxide,CO,28.0,27.9949,[C-]#[O+],-3.96,-3.96,InChI=1S/CO/c1-2,UGFAIRIUMAVXCW-UHFFFAOYSA-N,281,DTXSID5027273
138,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68-04-2,trisodium citrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
139,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",25791-96-2,"Glycerol, propoxylated",C33H68O13,672.9,672.4660,OCC(OC(COCC(OC(COCC(OCC(COCC(OCC(OC(COCC(OC(CO)C)C)C)C)C)O)C)C)C)C)C,1.86,1.86,"InChI=1S/C33H68O13/c1-23(11-34)43-27(5)15-38-18-30(8)45-29(7)17-37-13-26(4)42-22-33(36)21-40-14-25(3)41-20-32(10)46-31(9)19-39-16-28(6)44-24(2)12-35/h23-36H,11-22H2,1-10H3",DVCAJKYUHBQUJD-UHFFFAOYSA-N,0,-
140,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",793-24-8,"N-1,3-dimethylbutyl-N'-phenyl-p-phenylenediamine",C18H24N2,268.4,268.1939,CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C,2.71,4.88,"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",ZZMVLMVFYMGSMY-UHFFFAOYSA-N,13101,DTXSID9025114
141,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",584-84-9,4-methyl-m-phenylene diisocyanate,C9H6N2O2,174.2,174.0429,O=C=Nc1ccc(c(c1)N=C=O)C,2.31,2.31,"InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3",DVKJHBMWWAPEIU-UHFFFAOYSA-N,11443,DTXSID7026156
142,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2809-21-4,etidronic acid,C2H8O7P2,206.0,205.9745,CC(P(=O)(O)O)(P(=O)(O)O)O,-10.78,-7.27,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",DBVJJBKOTRCVKF-UHFFFAOYSA-N,3305,DTXSID6023028
143,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",64-02-8,tetrasodium ethylenediaminetetraacetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
144,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",110-88-3,"1,3,5-trioxane",C3H6O3,90.1,90.0317,O1COCOC1,0.19,0.19,InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2,BGJSXRVXTHVRSN-UHFFFAOYSA-N,8081,DTXSID4021925
145,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",919-94-8,2-ethoxy-2-methylbutane,C7H16O,116.2,116.1201,CCOC(CC)(C)C,2.06,2.06,"InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3",KFRVYYGHSPLXSZ-UHFFFAOYSA-N,13527,DTXSID7061279
146,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",124-41-4,sodium methanolate,CH4O,32.0,32.0262,[O-]C,-0.52,-0.52,InChI=1S/CH3O/c1-2/h1H3/q-1,NBTOZLQBSIZIKS-UHFFFAOYSA-N,3826051,-
147,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",34590-94-8,(2-methoxymethylethoxy)propanol,C7H16O3,148.2,148.1099,COCCCOCCCO,-0.49,-0.49,"InChI=1S/C7H16O3/c1-9-5-3-7-10-6-2-4-8/h8H,2-7H2,1H3",QCAHUFWKIQLBNB-UHFFFAOYSA-N,66984,DTXSID4074809
148,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",95-33-0,N-cyclohexylbenzothiazole-2-sulfenamide,C13H16N2S2,264.4,264.0755,C1CCC(CC1)NSc1nc2c(s1)cccc2,2.57,4.6,"InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2",DEQZTKGFXNUBJL-UHFFFAOYSA-N,7232,DTXSID5020360
149,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",532-32-1,sodium benzoate,C7H6O2,122.1,122.0368,[O-]C(=O)c1ccccc1,-1.9,-1.54,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1",WPYMKLBDIGXBTP-UHFFFAOYSA-M,242,DTXSID4043771
150,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",553-72-0,zinc dibenzoate ,C7H6O2,122.1,122.0368,[O-]C(=O)c1ccccc1,-1.9,-1.54,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1",WPYMKLBDIGXBTP-UHFFFAOYSA-M,242,DTXSID4043771
151,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",127-09-3,sodium acetate,C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
152,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6419-19-8,nitrilotrimethylenetris(phosphonic acid),C3H12NO9P3,299.0,298.9725,OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O,-15.37,-10.35,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",YDONNITUKPKTIG-UHFFFAOYSA-N,16698,DTXSID2027624
153,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",166412-78-8,"1,2-bis(7-methyloctyl) (1R,2S)-cyclohexane-1,2-dicarboxylate",C26H48O4,424.7,424.3553,CC(CCCCCCC1(CCCCC1(CCCCCCC(C)C)C(=O)O)C(=O)O)C,2.15,4.63,"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)",OLAQBFHDYFMSAJ-UHFFFAOYSA-N,10410121,-
154,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",42978-66-5,"(1-methyl-1,2-ethanediyl)bis[oxy(methyl-2,1-ethanediyl)] diacrylate",C15H24O6,300.4,300.1573,C=CC(=O)OCC(OCC(OCC(OC(=O)C=C)C)C)C,2.81,2.81,"InChI=1S/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3",LJRSZGKUUZPHEB-UHFFFAOYSA-N,4128060,DTXSID7028015
155,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1066-33-7,ammonium hydrogencarbonate,CH2O3,62.0,62.0004,[O-]C(=O)O,-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1",BVKZGUZCCUSVTD-UHFFFAOYSA-M,769,DTXSID2049921
156,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5281-04-9,calcium 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate,C18H14N2O6S,386.4,386.0573,Cc1ccc(c(c1)S(=O)(=O)[O-])N/N=C/1\C(=O)C(=Cc2c1cccc2)C(=O)[O-],-1.54,-1.54,"InChI=1S/C18H14N2O6S/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,19H,1H3,(H,22,23)(H,24,25,26)/p-2/b20-16-",RENVROUZTKMVRM-SILNSSARSA-L,0,-
157,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",88-72-2,2-nitrotoluene,C7H7NO2,137.1,137.0477,O=N(=O)c1ccccc1C,2.43,2.43,"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3",PLAZTCDQAHEYBI-UHFFFAOYSA-N,6944,DTXSID4025791
158,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",16470-24-9,"tetrasodium 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulphonatoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate]",C40H48N12O16S4,1081.1,1080.2194,OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)[O-])nc(n2)N(CCO)CCO)nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])CCO,-6.82,-5.42,"InChI=1S/C40H44N12O16S4/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-4",JTPVHPYPNZIZKG-UHFFFAOYSA-J,0,-
159,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",143-33-9,sodium cyanide,CHN,27.0,27.0109,[C-]#N,-0.35,-0.34,InChI=1S/CN/c1-2/q-1,XFXPMWWXUTWYJX-UHFFFAOYSA-N,5975,DTXSID6023991
160,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",95-31-8,N-tert-butylbenzothiazole-2-sulphenamide,C11H14N2S2,238.4,238.0598,CC(NSc1nc2c(s1)cccc2)(C)C,2.04,3.86,"InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3",IUJLOAKJZQBENM-UHFFFAOYSA-N,7230,DTXSID7026572
161,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",140-01-2,pentasodium (carboxylatomethyl)iminobis(ethylenenitrilo)tetraacetate,C14H23N3O10,393.3,393.1383,[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-19.9,-18.1,"InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-5",QPCDCPDFJACHGM-UHFFFAOYSA-I,3337411,DTXSID80930851
162,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",99-99-0,4-nitrotoluene,C7H7NO2,137.1,137.0477,Cc1ccc(cc1)N(=O)=O,2.43,2.43,"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",ZPTVNYMJQHSSEA-UHFFFAOYSA-N,7473,DTXSID5023792
163,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",25723-16-4,"Propylidynetrimethanol, propoxylated",C51H14O18,914.7,914.0180,OCC(OC(COCC(OC(COCC(OCC(COC(COCC(OC(COCC(OC(CO)C)C)C)C)C)(COCC(OC(COCC(OC(COCC(O)C)C)C)C)C)CC)C)C)C)C)C,4.53,4.53,"InChI=1S/C51H104O18/c1-17-51(33-61-32-50(16)69-49(15)31-60-30-46(12)66-43(9)23-55-20-36(2)54,34-62-39(5)21-56-26-44(10)67-47(13)28-58-24-41(7)64-37(3)18-52)35-63-40(6)22-57-27-45(11)68-48(14)29-59-25-42(8)65-38(4)19-53/h36-50,52-54H,17-35H2,1-16H3",FBVPNNDNZGULHH-UHFFFAOYSA-N,0,-
164,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2768-02-7,trimethoxyvinylsilane,C5H12O3Si,148.2,148.0556,COC(=C(OC)[SiH3])OC,-0.67,-0.67,"InChI=1S/C5H12O3Si/c1-6-4(7-2)5(9)8-3/h1-3,9H3",MSXDUNFSZODBCP-UHFFFAOYSA-N,91996421,-
165,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",127-08-2,potassium acetate,C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
166,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",57675-44-2,"Fatty acids, C16-18, even numbered and C18-unsatd. esters with Propylidynetrimethanol",C6H11O6,179.1,179.0556,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)CC,4.02,4.02,"InChI=1S/C60H110O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32H,5-26,33-56H2,1-4H3/b30-27-,31-28-,32-29-",BTGGRPUPMPLZNT-PGEUSFDPSA-N,6436686,DTXSID4028044
167,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",118-96-7,"2,4,6-trinitrotoluene",C7H5N3O6,227.1,227.0178,O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C,2.31,2.31,"InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3",SPSSULHKWOKEEL-UHFFFAOYSA-N,8376,DTXSID7024372
168,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5873-54-1,o-(p-isocyanatobenzyl)phenyl isocyanate,C15H10N2O2,250.3,250.0742,O=C=Nc1ccc(cc1)Cc1ccccc1N=C=O,3.88,3.88,"InChI=1S/C15H10N2O2/c18-10-16-14-7-5-12(6-8-14)9-13-3-1-2-4-15(13)17-11-19/h1-8H,9H2",LFSYUSUFCBOHGU-UHFFFAOYSA-N,62593,DTXSID9027607
169,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",50586-59-9,"Propylidynetrimethanol, ethoxylated",C36H74O18,795.0,794.4875,OCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCO)(COCCOCCOCCOCCOCCO)CC,-1.72,-1.72,"InChI=1S/C36H74O18/c1-2-36(33-52-30-27-49-24-21-46-18-15-43-12-9-40-6-3-37,34-53-31-28-50-25-22-47-19-16-44-13-10-41-7-4-38)35-54-32-29-51-26-23-48-20-17-45-14-11-42-8-5-39/h37-39H,2-35H2,1H3",KDCNYPMHNQIIST-UHFFFAOYSA-N,0,-
170,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4193-55-9,"disodium 4,4'-bis[6-anilino-[4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",C40H44N12O10S2,917.0,916.2745,OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)nc(n1)Nc1ccccc1)CCO,-0.48,0.96,"InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2",CNGYZEMWVAWWOB-UHFFFAOYSA-L,73740223,-
171,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1477-55-0,m-phenylenebis(methylamine),C8H12N2,136.2,136.1000,CNc1cccc(c1)NC,-0.36,0.92,"InChI=1S/C8H12N2/c1-9-7-4-3-5-8(6-7)10-2/h3-6,9-10H,1-2H3",UQBNGMRDYGPUOO-UHFFFAOYSA-N,431636,-
172,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",101-54-2,N-(4-aminophenyl)aniline,C12H12N2,184.2,184.1000,Nc1ccc(cc1)Nc1ccccc1,1.22,2.58,"InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2",ATGUVEKSASEFFO-UHFFFAOYSA-N,7564,DTXSID7025895
173,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4098-71-9,"3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate",C12H18N2O2,222.3,222.1368,O=C=NCC1(C)CC(N=C=O)CC(C1)(C)C,2.13,2.13,"InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3",NIMLQBUJDJZYEJ-UHFFFAOYSA-N,169132,DTXSID0023826
174,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",24800-44-0,[(methylethylene)bis(oxy)]dipropanol,C9H20O4,192.3,192.1362,OCC(OCC(OCC(O)C)C)C,-0.05,-0.05,"InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3",LCZVSXRMYJUNFX-UHFFFAOYSA-N,32611,DTXSID90871342
175,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",506-93-4,guanidinium nitrate,CH3N3,57.1,57.0327,NC(=N)[N+],-2.02,-2.02,"InChI=1S/CH3N3/c2-1(3)4/h(H3,2,3)/q+1",QKRXUUYABPDDKV-UHFFFAOYSA-N,0,-
176,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1222-05-5,"1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylindeno[5,6-c]pyran",C18H26O,258.4,258.1984,CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,4.72,4.72,"InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3",ONKNPOPIGWHAQC-UHFFFAOYSA-N,91497,DTXSID8027373
177,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",143-22-6,2-(2-(2-butoxyethoxy)ethoxy)ethanol,C10H22O4,206.3,206.1518,CCCCOCCOCCOCCO,0.66,0.66,"InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3",COBPKKZHLDDMTB-UHFFFAOYSA-N,8923,DTXSID7021520
178,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",101-02-0,triphenyl phosphite,C18H15O3P,310.3,310.0759,c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,5.94,5.95,InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H,HVLLSGMXQDNUAL-UHFFFAOYSA-N,7540,DTXSID0026252
179,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",19372-44-2,"bis(pentane-2,4-dionato)calcium",C5H8O2,100.1,100.0524,[O-]C(=CC(=O)C)C,-0.01,0.34,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/p-1",POILWHVDKZOXJZ-UHFFFAOYSA-M,161213,-
180,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52829-07-9,"bis(2,2,6,6-tetramethyl-4-piperidyl) sebacate",C28H52N2O4,480.7,480.3927,O=C(OC1CC(C)(C)NC(C1)(C)C)CCCCCCCCC(=O)OC1CC(C)(C)NC(C1)(C)C,-1.85,-0.82,"InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3",XITRBUPOXXBIJN-UHFFFAOYSA-N,164282,DTXSID0028030
181,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",554-13-2,lithium carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
182,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3926-62-3,sodium chloroacetate,C2H3O2Cl,94.5,93.9822,[O-]C(=O)CCl,-3.22,-3.17,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1",FOCAUTSVDIKZOP-UHFFFAOYSA-M,518964,DTXSID60162956
183,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15708-41-5,sodium feredetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
184,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52408-84-1,"3-[2,3-Bis(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate",C21H32O9,428.5,428.2046,C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)OCCCOC(=O)C=C,2.49,2.49,"InChI=1S/C21H32O9/c1-4-19(22)28-13-7-10-25-16-18(27-12-9-15-30-21(24)6-3)17-26-11-8-14-29-20(23)5-2/h4-6,18H,1-3,7-17H2",DMQYPVOQAARSNF-UHFFFAOYSA-N,93276,DTXSID20921288
185,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",55934-93-5,[(butoxymethylethoxy)methylethoxy]propan-1-ol,C13H28O4,248.4,248.1988,CCCCOCC(OCC(OC(CC)O)C)C,2.47,2.47,"InChI=1S/C13H28O4/c1-5-7-8-15-9-11(3)16-10-12(4)17-13(14)6-2/h11-14H,5-10H2,1-4H3",ZIMJLRMRJIBBBN-UHFFFAOYSA-N,21116775,-
186,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",106-49-0,p-toluidine,C7H9N,107.2,107.0735,Cc1ccc(cc1)N,0.65,1.66,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",RZXMPPFPUUCRFN-UHFFFAOYSA-N,7813,DTXSID6021872
187,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",108-77-0,"2,4,6-trichloro-1,3,5-triazine",C3N3Cl3,184.4,182.9158,Clc1nc(Cl)nc(n1)Cl,2.58,2.58,InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1,MGNCLNQXLYJVJD-UHFFFAOYSA-N,7954,DTXSID6026799
188,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",88-73-3,1-chloro-2-nitrobenzene,C6H4NO2Cl,157.6,156.9931,O=N(=O)c1ccccc1Cl,2.52,2.52,InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,BFCFYVKQTRLZHA-UHFFFAOYSA-N,6945,DTXSID0020280
189,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6358-31-2,2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxobutyramide,C18H18N4O6,386.4,386.1226,COc1cc(ccc1N=NC(C(=O)Nc1ccccc1OC)C(=O)C)N(=O)=O,3.13,3.15,"InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)",ZTISORAUJJGACZ-UHFFFAOYSA-N,22829,DTXSID7025920
190,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",28961-43-5,"Propylidynetrimethanol, ethoxylated, esters with acrylic acid",C21H32O9,428.5,428.2046,C=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)CC,3.14,3.14,"InChI=1S/C21H32O9/c1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h5-7H,1-3,8-17H2,4H3",MTPIZGPBYCHTGQ-UHFFFAOYSA-N,115157,DTXSID00858841
191,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15827-60-8,"[[(phosphonomethyl)imino]bis[ethane-2,1-diylnitrilobis(methylene)]]tetrakisphosphonic acid",C9H28N3O15P5,573.2,573.0209,OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O,-21.65,-14.96,"InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)",DUYCTCQXNHFCSJ-UHFFFAOYSA-N,85128,DTXSID0027775
192,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",90-72-2,"2,4,6-tris(dimethylaminomethyl)phenol",C15H27N3O,265.4,265.2154,CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C,-8.87,-2.28,"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",AHDSRXYHVZECER-UHFFFAOYSA-N,7026,DTXSID5026548
193,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",482-89-3,"2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one",C16H10N2O2,262.3,262.0742,O=C1c2ccccc2NC1=C1Nc2c(C1=O)cccc2,1.54,2.61,"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/h1-8,17-18H",COHYTHOBJLSHDF-UHFFFAOYSA-N,0,DTXSID3026279
194,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",298-14-6,potassium hydrogencarbonate,CH2O3,62.0,62.0004,[O-]C(=O)O,-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1",BVKZGUZCCUSVTD-UHFFFAOYSA-M,769,DTXSID2049921
195,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",121158-58-5,"Phenol, dodecyl-, branched",C16H26O,234.4,234.1984,CCC(C(C(CCc1ccc(cc1)O)C)C)C,5.54,5.71,"InChI=1S/C16H26O/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(17)11-9-15/h8-14,17H,5-7H2,1-4H3",AOOKHLGAVNECET-UHFFFAOYSA-N,22833469,DTXSID70880593
196,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",546-93-0,magnesium carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
197,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12239-87-1,copper chlorophthalocyanine,C32H15N8Cl,547.0,546.1108,Clc1cccc2c1C1=NC3=NC(=NC4=NC(=NC5=NC(=NC2=N1)c1ccccc51)c1c4cccc1)c1c3cccc1,4.47,4.47,InChI=1S/C32H15ClN8/c33-23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32/h1-15H,SFMWNZAYHPPCSH-UHFFFAOYSA-N,5489481,-
198,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",211519-85-6,"Reaction mass of 4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane and 4,4,14,14-tetraethoxy-3,15-dioxa-8,9,10-trithia-4,14-disilaheptadecane and 4,4,15,15-tetraethoxy-3,16-dioxa-8,9,10,11-tetrathia-4,15-disilaoctadecane",C18H42O6S4Si2,538.9,538.1403,CCOS(OCC)(OCC)CCCSSSCCCS(OCC)(OCC)OCC,4.8,4.8,"InChI=1S/C18H42O6S5/c1-7-19-28(20-8-2,21-9-3)17-13-15-25-27-26-16-14-18-29(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3",UHAZNVDVPINMOR-UHFFFAOYSA-N,0,-
199,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",865-33-8,potassium methanolate,CH4O,32.0,32.0262,[O-]C,-0.52,-0.52,InChI=1S/CH3O/c1-2/h1H3/q-1,NBTOZLQBSIZIKS-UHFFFAOYSA-N,3826051,-
200,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1111-78-0,ammonium carbamate,CH3NO2,61.0,61.0164,[O-]C(=O)N,-4.09,-3.81,"InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1",KXDHJXZQYSOELW-UHFFFAOYSA-M,276,DTXSID80184291
201,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",537-01-9,dicerium tricarbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
202,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",25869-00-5,ammonium iron(3+) hexakis(cyano-C)ferrate(4-),CHN,27.0,27.0109,[C-]#N,-0.35,-0.34,InChI=1S/CN/c1-2/q-1,XFXPMWWXUTWYJX-UHFFFAOYSA-N,5975,DTXSID6023991
203,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2008-39-1,"dimethylammonium 2,4-dichlorophenoxyacetate",C8H6O3Cl2,221.0,219.9694,C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,-1.03,-1,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",OVSKIKFHRZPJSS-UHFFFAOYSA-N,1486,DTXSID0020442
204,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3794-83-0,tetrasodium (1-hydroxyethylidene)bisphosphonate,C2H8O7P2,206.0,205.9745,CC(P(=O)([O-])[O-])(P(=O)([O-])[O-])O,-10.78,-7.27,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-4",DBVJJBKOTRCVKF-UHFFFAOYSA-J,3793939,DTXSID40872485
205,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",533-96-0,trisodium hydrogendicarbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
206,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",37640-57-6,"1,3,5-triazine-2,4,6(1H,3H,5H)-trione, compound with 1,3,5-triazine-2,4,6-triamine (1:1)",C3H6N6,126.1,126.0654,Nc1nc(N)nc(n1)N,-2.58,-2.3,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,7955,DTXSID6020802
207,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",25498-49-1,[2-(2-methoxymethylethoxy)methylethoxy]propanol,C10H22O4,206.3,206.1518,COCCCOCCCOC(CC)O,0.44,0.44,"InChI=1S/C10H22O4/c1-3-10(11)14-9-5-8-13-7-4-6-12-2/h10-11H,3-9H2,1-2H3",NMTPBPQOYPNXKS-UHFFFAOYSA-N,23620031,-
208,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",9051-49-4,"Pentaerythritol, propoxylated",C41H84O16,833.1,832.5759,OCC(OCC(OCC(OCC(COC(COC(COC(CO)C)C)C)(COCC(OCC(OCC(O)C)C)C)COCC(OCC(OCC(O)C)C)C)C)C)C,1.7,1.7,"InChI=1S/C41H84O16/c1-29(44)15-48-35(7)21-52-33(5)17-46-25-41(26-47-18-34(6)53-22-36(8)49-16-30(2)45,27-56-39(11)23-54-37(9)19-50-31(3)13-42)28-57-40(12)24-55-38(10)20-51-32(4)14-43/h29-40,42-45H,13-28H2,1-12H3",LTXBJMIKOVEDPR-UHFFFAOYSA-N,0,-
209,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",16066-35-6,p-cumenesulphonic acid,C9H12O3S,200.3,200.0507,CC(c1ccc(cc1)S(=O)(=O)O)C,0.02,0.02,"InChI=1S/C9H12O3S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)",CVLHGLWXLDOELD-UHFFFAOYSA-N,6640,DTXSID1044932
210,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",109-87-5,dimethoxymethane,C3H8O2,76.1,76.0524,COCOC,0.19,0.19,"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",NKDDWNXOKDWJAK-UHFFFAOYSA-N,8020,DTXSID1025564
211,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",126-71-6,triisobutyl phosphate,C12H27O4P,266.3,266.1647,CC(COP(=O)(OCC(C)C)OCC(C)C)C,3.85,3.85,"InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3",HRKAMJBPFPHCSD-UHFFFAOYSA-N,31355,DTXSID8040698
212,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",110-05-4,di-tert-butyl peroxide,C8H18O2,146.2,146.1307,CC(OOC(C)(C)C)(C)C,2.42,2.42,"InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3",LSXWFXONGKSEMY-UHFFFAOYSA-N,8033,DTXSID2024955
213,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",139-33-3,disodium dihydrogen ethylenediaminetetraacetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2",KCXVZYZYPLLWCC-UHFFFAOYSA-L,31831,DTXSID70274933
214,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",41583-09-9,"1,3,5-triazine-2,4,6-triamine phosphate",C3H6N6,126.1,126.0654,Nc1nc(N)nc(n1)N,-2.58,-2.3,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,7955,DTXSID6020802
215,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",16090-02-1,"disodium 4,4'-bis[(4-anilino-6-morpholino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate",C40H40N12O8S2,881.0,880.2534,[O-]S(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)[O-])Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,1.85,3.29,"InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/b12-11+",YGUMVDWOQQJBGA-VAWYXSNFSA-L,5750262,-
216,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",125-12-2,"exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate",C12H20O2,196.3,196.1463,CC(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C,2.43,2.43,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1",KGEKLUUHTZCSIP-JBLDHEPKSA-N,6950273,DTXSID7042061
217,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67786-25-8,"tetrasodium 4,4'-bis[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-stilbene-2,2'-disulphonate",C44H52N12O16S4,1133.2,1132.2507,CC(CN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)[O-])nc(n2)N(CC(O)C)CC(O)C)nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])CC(O)C)O,-5.15,-3.76,"InChI=1S/C44H52N12O16S4/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/p-4",WCHNJMNABRPWNP-UHFFFAOYSA-J,152235977,-
218,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",866-84-2,tripotassium citrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
219,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15375-84-5,"disodium [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']manganate(2-)",C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
220,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",135861-56-2,"D-Glucitol, 1,3:2,4-bis-O-[(3,4-dimethylphenyl)methylene]-",C24H30O6,414.5,414.2042,OCC(C1OC(OC2C1OC(OC2)c1ccc(c(c1)C)C)c1ccc(c(c1)C)C)O,4.65,4.65,"InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3",YWEWWNPYDDHZDI-UHFFFAOYSA-N,11502517,-
221,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",84632-65-5,"3,6-Bis(4-chlorophenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione",C18H10N2O2Cl2,357.2,356.0119,Clc1ccc(cc1)c1[nH]c(=O)c2c1c(=O)[nH]c2c1ccc(cc1)Cl,1.38,2.2,"InChI=1S/C18H10Cl2N2O2/c19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-8H,(H,21,24)(H,22,23)",JNNHVXMCVRYTTN-UHFFFAOYSA-N,0,DTXSID5044736
222,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",108-74-7,"hexahydro-1,3,5-trimethyl-1,3,5-triazine",C6H15N3,129.2,129.1266,CN1CN(C)CN(C1)C,-0.8,0.38,"InChI=1S/C6H15N3/c1-7-4-8(2)6-9(3)5-7/h4-6H2,1-3H3",DPMZXMBOYHBELT-UHFFFAOYSA-N,7952,DTXSID6051560
223,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",121-03-9,4-nitrotoluene-2-sulphonic acid,C7H7NO5S,217.2,217.0045,O=N(=O)c1ccc(c(c1)S(=O)(=O)O)C,-0.77,-0.77,"InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)",ZDTXQHVBLWYPHS-UHFFFAOYSA-N,8458,DTXSID4026975
224,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7534-94-3,"exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methacrylate",C14H22O2,222.3,222.1620,CC(=C)C(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C,3.82,3.82,"InChI=1S/C14H22O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11-,14+/m1/s1",IAXXETNIOYFMLW-GYSYKLTISA-N,904857,-
225,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",14025-21-9,"disodium [[N,N'-ethylenediylbis[N-(carboxylatomethyl)glycinato]](4-)-N,N',O,O',ON,ON']zincate(2-)",C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
226,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",100-61-8,N-methylaniline,C7H9N,107.2,107.0735,CNc1ccccc1,0.69,1.45,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",AFBPFSWMIHJQDM-UHFFFAOYSA-N,7515,DTXSID9021841
227,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",102-77-2,2-(morpholinothio)benzothiazole,C11H12N2OS2,252.3,252.0391,O1CCN(CC1)Sc1nc2c(s1)cccc2,2.54,2.54,"InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2",MHKLKWCYGIBEQF-UHFFFAOYSA-N,7619,DTXSID0021096
228,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",155-04-4,zinc di(benzothiazol-2-yl) disulphide,C14H8N2S4Zn,397.9,166.9863,[Zn](Sc1nc2c(s1)cccc2)Sc1nc2c(s1)cccc2,5.64,5.64,"InChI=1S/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2",PGNWIWKMXVDXHP-UHFFFAOYSA-L,9071,DTXSID6020808
229,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17095-24-8,"tetrasodium 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate",C26H25N5O19S6,903.9,902.9468,O=C1c2c(C=C(/C/1=N/Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2N)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-],3.7,3.7,"InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,29H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28?,31-25-",XYBCAFJZVSKKOH-FIVBUBDLSA-J,0,-
230,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",980-26-7,"5,12-dihydro-2,9-dimethylquino[2,3-b]acridine-7,14-dione",C22H16N2O2,340.4,340.1212,Cc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)C,0.36,1.24,"InChI=1S/C22H16N2O2/c1-11-3-5-17-13(7-11)21(25)15-9-20-16(10-19(15)23-17)22(26)14-8-12(2)4-6-18(14)24-20/h3-10H,1-2H3,(H,23,25)(H,24,26)",TXWSZJSDZKWQAU-UHFFFAOYSA-N,70423,DTXSID2052655
231,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",201792-73-6,"2,7-Naphthalenedisulfonic acid, 4-amino-6-[[4-[[[4-[(2,4-diaminophenyl)azo]phenyl]amino]sulfonyl]phenyl ]azo]-5-hydroxy-3-[(4-nitrophenyl)azo]",C34H27N11O11S3,861.8,861.1054,Nc1ccc(c(c1)N)N=Nc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N=Nc1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1)N(=O)=O)S(=O)(=O)[O-],-0.35,-0.34,"InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56)/p-1",KLOBVOJCYFKUOI-UHFFFAOYSA-M,0,-
232,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13601-19-9,tetrasodium hexacyanoferrate,CHN,27.0,27.0109,[C-]#N,1.39,1.39,InChI=1S/CN/c1-2/q-1,XFXPMWWXUTWYJX-UHFFFAOYSA-N,5975,DTXSID6023991
233,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",63500-71-0,A mixture of: cis-tetrahydro-2-isobutyl-4-methylpyran-4-ol; trans-tetrahydro-2-isobutyl-4-methylpyran-4-ol,C10H20O2,172.3,172.1463,CC(CC1OCCC(C1)(C)O)C,1.69,2.45,"InChI=1S/C10H20O2/c1-8(2)6-9-7-10(3,11)4-5-12-9/h8-9,11H,4-7H2,1-3H3",YVSNOTITPICPTB-UHFFFAOYSA-N,3017432,DTXSID2052318
234,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68479-98-1,diethylmethylbenzenediamine,C11H18N2,178.3,178.1470,CCC(c1cccc(c1N)N)CC,0.78,0.78,"InChI=1S/C11H18N2/c1-3-8(4-2)9-6-5-7-10(12)11(9)13/h5-8H,3-4,12-13H2,1-2H3",XPXUSWQGKLLSSN-UHFFFAOYSA-N,21570738,-
235,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",30025-38-8,1-(2-ethoxypropoxy)propan-2-ol; 1-[(1-ethoxypropan-2-yl)oxy]propan-2-ol,C8H18O3,162.2,162.1256,CCOCCCOC(CC)O,-0.35,-0.34,"InChI=1S/C8H18O3/c1-3-8(9)11-7-5-6-10-4-2/h8-9H,3-7H2,1-2H3",GEZOSPWWMQDYMS-UHFFFAOYSA-N,57357911,-
236,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",151-50-8,potassium cyanide,CHN,27.0,27.0109,[C-]#N,-1.77,0.28,InChI=1S/CN/c1-2/q-1,XFXPMWWXUTWYJX-UHFFFAOYSA-N,5975,DTXSID6023991
237,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",106-50-3,p-phenylenediamine,C6H8N2,108.1,108.0687,Nc1ccc(cc1)N,-1.51,-1.51,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",CBCKQZAAMUWICA-UHFFFAOYSA-N,7814,DTXSID9021138
238,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",506-59-2,dimethylammonium chloride,C2H7N,45.1,45.0578,C[N+]C,0.25,0.25,InChI=1S/C2H6N/c1-3-2/h1-2H3/q+1,JLBDYIULKDRRIS-UHFFFAOYSA-N,53400634,DTXSID50694670
239,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",546-68-9,titanium tetraisopropanolate,C3H8O,60.1,60.0575,[O-]C(C)C,-3.75,-3.08,"InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3/q-1",OGHBATFHNDZKSO-UHFFFAOYSA-N,3260420,-
240,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",126-96-5,sodium hydrogen di(acetate),C2H4O2,60.1,60.0211,[O-]C(=O)C,4.97,4.97,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
241,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",77703-56-1,3-butyl-1-[4-({4-[(butylcarbamoyl)amino]phenyl}methyl)phenyl]urea,C23H32N4O2,396.5,396.2525,CCCCNC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)NCCCC,-0.35,-0.34,"InChI=1S/C23H32N4O2/c1-3-5-15-24-22(28)26-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)27-23(29)25-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H2,24,26,28)(H2,25,27,29)",YJKHKWZTQFMCKD-UHFFFAOYSA-N,3576105,-
242,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",544-92-3,copper cyanide,CHN,27.0,27.0109,[C-]#N,-1.22,-1.22,InChI=1S/CN/c1-2/q-1,XFXPMWWXUTWYJX-UHFFFAOYSA-N,5975,DTXSID6023991
243,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",27344-41-8,"disodium 2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulphonate)",C28H22O6S2,518.6,518.0858,c1cc(c(cc1)S(=O)(=O)[O-])/C=C/c2ccc(cc2)c3ccc(cc3)/C=C/c4c(cccc4)S(=O)(=O)[O-].[Na+].[Na+],1.91,1.91,"InChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b19-13+,20-14+;;",PMPJQLCPEQFEJW-HPKCLRQXSA-L,5332133,-
244,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",149-30-4,benzothiazole-2-thiol,C7H5NS2,167.2,166.9863,S=c1sc2c([nH]1)cccc2,1.58,1.58,"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YXIWHUQXZSMYRE-UHFFFAOYSA-N,697993,DTXSID1020807
245,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",682-09-7,"2,2-bis(allyloxymethyl)butan-1-ol",C12H22O3,214.3,214.1569,C=CCOCC(COCC=C)(CO)CC,1.74,1.74,"InChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,13H,1-2,6-11H2,3H3",BDKDHWOPFRTWPP-UHFFFAOYSA-N,61196,DTXSID7044976
246,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7023-61-2,calcium 4-[(5-chloro-4-methyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate,C18H13N2O6SCl,420.8,420.0183,[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])C,-0.21,-0.15,"InChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)/p-2",LZNMMJSXOXXHFD-UHFFFAOYSA-L,101820926,-
247,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98-59-9,tosyl chloride,C7H7O2SCl,190.6,189.9855,Cc1ccc(cc1)S(=O)(=O)Cl,2.43,2.43,"InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3",YYROPELSRYBVMQ-UHFFFAOYSA-N,7397,DTXSID1052660
248,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",534-16-7,silver carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
249,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",70356-09-1,"1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione",C20H22O3,310.4,310.1569,CC(C)(C)c1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)OC,4.22,4.56,"InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3",XNEFYCZVKIDDMS-UHFFFAOYSA-N,51040,DTXSID9044829
250,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68971-49-3,"hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)",C40H44N12O22S6,1237.2,1236.1018,OCCN(c1nc(nc(n1)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc(cc1S(=O)(=O)[O-])C=Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1nc(nc(n1)N(CCO)CCO)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])CCO,-11.97,-11.81,"InChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-25(75(57,58)59)5-9-31(29)77(63,64)65)41-27-7-3-23(19-33(27)79(69,70)71)1-2-24-4-8-28(34(20-24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-26(76(60,61)62)6-10-32(30)78(66,67)68/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-6",UJKRVDYOJYZZCG-UHFFFAOYSA-H,0,-
251,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2536-05-2,"2,2'-methylenediphenyl diisocyanate",C15H10N2O2,250.3,250.0742,O=C=Nc1ccccc1Cc1ccccc1N=C=O,3.88,3.88,"InChI=1S/C15H10N2O2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19/h1-8H,9H2",JIABEENURMZTTI-UHFFFAOYSA-N,62450,DTXSID90883107
252,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",78-11-5,pentaerithrityl tetranitrate,C5H8N4O12,316.1,316.0139,O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O,0.96,0.96,"InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2",TZRXHJWUDPFEEY-UHFFFAOYSA-N,6518,DTXSID2023430
253,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",85480-89-3,"[ethylenebis[nitrilobis(methylene)]]tetrakisphosphonic acid, calcium sodium salt",C6H20N2O12P4,436.1,435.9967,OP(=O)(CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O,-20.55,-13.86,"InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)",NFDRPXJGHKJRLJ-UHFFFAOYSA-N,15025,DTXSID3061689
254,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3173-72-6,"1,5-naphthylene diisocyanate",C12H6N2O2,210.2,210.0429,O=C=Nc1cccc2c1cccc2N=C=O,2.78,2.78,InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H,SBJCUZQNHOLYMD-UHFFFAOYSA-N,18503,DTXSID8040145
255,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",9003-13-8,"Poly[oxy(methyl-1,2-ethanediyl)],a-butyl-¿-hydroxy-",C14H30O6,294.4,294.2042,CCCCOCCOCCOCCOCCOCCO,0.57,0.57,"InChI=1S/C14H30O6/c1-2-3-5-16-7-9-18-11-13-20-14-12-19-10-8-17-6-4-15/h15H,2-14H2,1H3",AZYICGMHYYVGBY-UHFFFAOYSA-N,74516,DTXSID2058627
256,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",86403-32-9,"A mixture of: 2,2,6,6-tetramethylpiperidin-4-yl-hexadecanoate; 2,2,6,6-tetramethylpiperidin-4-yl-octadecanoate",C25H49NO2,395.7,395.3763,CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C1)(C)C,4.2,4.71,"InChI=1S/C25H49NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-20-24(2,3)26-25(4,5)21-22/h22,26H,6-21H2,1-5H3",YSSBODGKHOXDDC-UHFFFAOYSA-N,22391830,DTXSID70625385
257,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",506-87-6,diammonium carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
258,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",139-89-9,trisodium 2-(carboxylatomethyl(2-hydroxyethyl)amino)ethyliminodi(acetate),C10H18N2O7,278.3,278.1114,OCCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-12.47,-11.19,"InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)/p-3",URDCARMUOSMFFI-UHFFFAOYSA-K,5086627,-
259,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",513-79-1,cobalt carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
260,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",24634-61-5,"potassium (E,E)-hexa-2,4-dienoate",C6H8O2,112.1,112.0524,C/C=C/C=C/C(=O)[O-],-3.8,-3.33,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2+,5-4+",WSWCOQWTEOXDQX-MQQKCMAXSA-M,1549237,-
261,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",14025-15-1,"disodium [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']cuprate(2-)",C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2",KCXVZYZYPLLWCC-UHFFFAOYSA-L,31831,DTXSID70274933
262,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",866-81-9,tricobalt dicitrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
263,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6018-92-4,trinickel dicitrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
264,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",22605-92-1,"citric acid, nickel salt",C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
265,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",556-88-7,1-nitroguanidine,CH4N4O2,104.1,104.0334,C(=N)(N)N[N+](=O)[O-],-3.45,-1.75,"InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)",IDCPFAYURAQKDZ-UHFFFAOYSA-N,11174,DTXSID4024222
266,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6425-39-4,"2,2'-dimorpholinyldiethyl ether",C12H24N2O3,244.3,244.1787,O(CCN1CCOCC1)CCN1CCOCC1,-5.53,-0.45,InChI=1S/C12H24N2O3/c1-7-15-8-2-13(1)5-11-17-12-6-14-3-9-16-10-4-14/h1-12H2,ZMSQJSMSLXVTKN-UHFFFAOYSA-N,80900,DTXSID9042170
267,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68413-60-5,"diammonium [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']hydroxyferrate(2-)",C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
268,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",78-67-1,"2,2'-dimethyl-2,2'-azodipropiononitrile",C8H12N4,164.2,164.1062,N#CC(N=NC(C#N)(C)C)(C)C,1.27,1.27,"InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3",OZAIFHULBGXAKX-UHFFFAOYSA-N,6547,DTXSID1026457
269,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",593-85-1,diguanidinium carbonate,CH3N3,57.1,57.0327,NC(=N)[N+],-2.02,-2.02,"InChI=1S/CH3N3/c2-1(3)4/h(H3,2,3)/q+1",QKRXUUYABPDDKV-UHFFFAOYSA-N,0,-
270,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",255830-15-0,pentapotassium ({[(hydroxyphosphinato)methyl](phosphonatomethyl)nitroryl}methyl)phosphonate,C4H14NO9P3,313.1,312.9881,[O-]P(=O)(CN(=C)(CP(=O)(O)[O-])CP(=O)([O-])[O-])[O-],-16.13,-10.98,"InChI=1S/C4H14NO9P3/c1-5(2-15(6,7)8,3-16(9,10)11)4-17(12,13)14/h1-4H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)/p-5",TWSWCTDFAPEMAC-UHFFFAOYSA-I,0,-
271,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",867-56-1,sodium (S)-lactate,C3H6O3,90.1,90.0317,[O-]C(=O)[C@@H](O)C,-4,-3.78,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1",JVTAAEKCZFNVCJ-REOHCLBHSA-M,5460161,DTXSID801018949
272,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",999-97-3,"1,1,1,3,3,3-hexamethyldisilazane",C6H19NSi2,161.4,161.1056,C[Si](C)(C)N[Si](C)(C)C,-0.9,-0.81,"InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3",FFUAGWLWBBFQJT-UHFFFAOYSA-N,13838,DTXSID2025395
273,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98-11-3,benzenesulphonic acid,C6H6O3S,158.2,158.0038,OS(=O)(=O)c1ccccc1,-1.22,-1.22,"InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)",SRSXLGNVWSONIS-UHFFFAOYSA-N,7371,DTXSID9024568
274,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",865-48-5,sodium 2-methylpropan-2-olate,C4H10O,74.1,74.0732,[O-]C(C)(C)C,0.54,0.54,"InChI=1S/C4H9O/c1-4(2,3)5/h1-3H3/q-1",SDTMFDGELKWGFT-UHFFFAOYSA-N,4574913,-
275,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",135590-91-9,"diethyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate",C16H18N2O4Cl2,373.2,372.0644,CCOC(=O)C1(C)CC(=NN1c1ccc(cc1Cl)Cl)C(=O)OCC,4.74,4.74,"InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3",OPGCOAPTHCZZIW-UHFFFAOYSA-N,10937610,DTXSID6037564
276,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",19529-38-5,"disodium [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]ferrate(2-)",C14H23N3O10,393.3,393.1383,[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-19.9,-18.1,"InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-5",QPCDCPDFJACHGM-UHFFFAOYSA-I,3337411,DTXSID80930851
277,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",174333-80-3,2-Hydroxy-5-nonyl(branched)-benzaldehyde oxime,C16H25NO,247.4,247.1936,CCCC(CC(Cc1ccc(c(c1)C=N)O)C)C,1.76,3.97,"InChI=1S/C16H25NO/c1-4-5-12(2)8-13(3)9-14-6-7-16(18)15(10-14)11-17/h6-7,10-13,17-18H,4-5,8-9H2,1-3H3",YBUQIVUJIRWZEC-UHFFFAOYSA-N,0,-
278,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",70714-66-8,"[[(phosphonomethyl)imino]bis[ethylenenitrilobis(methylene)]]tetrakisphosphonic acid, ammonium salt",C9H28N3O15P5,573.2,573.0209,OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O,-21.65,-14.96,"InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)",DUYCTCQXNHFCSJ-UHFFFAOYSA-N,85128,DTXSID0027775
279,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",69011-36-5,"Isotridecanol, ethoxylated",C23H48O6,420.6,420.3451,OCCOCCOCCOCCOCCOCC(CC(CC(CC(C)C)C)C)C,4.02,4.02,"InChI=1S/C23H48O6/c1-20(2)16-21(3)17-22(4)18-23(5)19-29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24/h20-24H,6-19H2,1-5H3",RWHQNKRYKWBUPF-UHFFFAOYSA-N,0,-
280,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",80-07-9,bis(4-chlorophenyl) sulphone,C12H8O2SCl2,287.2,285.9622,Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,4.14,4.14,"InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H",GPAPPPVRLPGFEQ-UHFFFAOYSA-N,6625,DTXSID9024986
281,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",141773-73-1,"2-(1-(3',3'-dimethyl-1'-cyclohexyl)ethoxy)-2-methyl propyl propanoate",C17H32O3,284.4,284.2351,CCC(=O)OCC(OC(C1CCCC(C1)(C)C)C)(C)C,4.39,4.39,"InChI=1S/C17H32O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h13-14H,7-12H2,1-6H3",LSTSBZKIQFOPHA-UHFFFAOYSA-N,16063567,DTXSID7051341
282,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",32388-55-9,"[3R-(3a,3aß,7ß,8aa)]-1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)ethan-1-one",C17H26O,246.4,246.1984,CC(=O)C1=C(C)[C@@H]2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C,3.87,3.87,"InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1",YBUIAJZFOGJGLJ-SWRJLBSHSA-N,16220111,DTXSID4029353
283,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",36888-99-0,"5,5'-(1H-isoindole-1,3(2H)-diylidene)dibarbituric acid",C16H9N5O6,367.3,367.0553,O=C1NC(=O)C(=c2[nH]c(=C3C(=O)NC(=O)NC3=O)c3c2cccc3)C(=O)N1,-6.43,-3.68,"InChI=1S/C16H9N5O6/c22-11-7(12(23)19-15(26)18-11)9-5-3-1-2-4-6(5)10(17-9)8-13(24)20-16(27)21-14(8)25/h1-4,17H,(H2,18,19,22,23,26)(H2,20,21,24,25,27)",JSBMGPVJAADXIZ-UHFFFAOYSA-N,0,DTXSID7068007
284,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",109-16-0,"2,2'-ethylenedioxydiethyl dimethacrylate",C14H22O6,286.3,286.1416,O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,2.35,2.35,"InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3",HWSSEYVMGDIFMH-UHFFFAOYSA-N,7979,DTXSID3029607
285,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2388-10-5,Lithium isopropoxide,C3H8O,60.1,60.0575,[O-]C(C)C,0.25,0.25,"InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3/q-1",OGHBATFHNDZKSO-UHFFFAOYSA-N,3260420,-
286,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",51-03-6,2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether,C19H30O5,338.4,338.2093,CCCCOCCOCCOCc1cc2OCOc2cc1CCC,4.1,4.1,"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",FIPWRIJSWJWJAI-UHFFFAOYSA-N,5794,DTXSID1021166
287,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5888-33-5,"exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acrylate",C13H20O2,208.3,208.1463,C=CC(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C,3.42,3.42,"InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m0/s1",PSGCQDPCAWOCSH-OUJBWJOFSA-N,904858,-
288,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6381-77-7,"2,3-didehydro-3-O-sodio-D-erythro-hexono-1,4-lactone",C6H8O6,176.1,176.0321,OCC(C1OC(=O)C(=C1O)[O-])O,-5.47,-5.04,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1",CIWBSHSKHKDKBQ-UHFFFAOYSA-M,54696270,-
289,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",100-20-9,terephthaloyl dichloride,C8H4O2Cl2,203.0,201.9588,ClC(=O)c1ccc(cc1)C(=O)Cl,2.36,2.36,InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,LXEJRKJRKIFVNY-UHFFFAOYSA-N,7488,DTXSID7026653
290,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",894-86-0,"disodium [2,2'-bi-1H-indole]-3,3'-diolate",C16H12N2O2,264.3,264.0899,[O-]c1c([nH]c2c1cccc2)c1[nH]c2c(c1[O-])cccc2,1.56,2.97,"InChI=1S/C16H12N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-20H/p-2",VIFKLIUAPGUEBV-UHFFFAOYSA-L,57853406,-
291,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",631-61-8,ammonium acetate,C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
292,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",128-44-9,"1,2-benzisothiazol-3(2H)-one 1,1-dioxide, sodium salt",C7H5NO3S,183.2,182.9990,O=C1[N-]S(=O)(=O)c2c1cccc2,-0.49,-0.49,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1",CVHZOJJKTDOEJC-UHFFFAOYSA-M,3665684,DTXSID50872456
293,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",129757-67-1,"A mixture of: bis(2,2,6,6-tetramethyl-1-octyloxypiperidin-4-yl)-1,10-decanedioate; 1,8-bis[(2,2,6,6-tetramethyl-4-((2,2,6,6-tetramethyl-1-octyloxypiperidin-4-yl)-decan-1,10-dioyl)piperidin-1-yl)oxy]octane",C28H52N2O4,480.7,480.3927,O=C(OC1CC(C)(C)NC(C1)(C)C)CCCCCCCCC(=O)OC1CC(C)(C)NC(C1)(C)C,-1.85,-0.82,"InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3",XITRBUPOXXBIJN-UHFFFAOYSA-N,164282,DTXSID0028030
294,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",22036-77-7,"[ethylenebis[nitrilobis(methylene)]]tetrakisphosphonic acid, sodium salt",C6H20N2O12P4,436.1,435.9967,OP(=O)(CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O,-20.55,-13.86,"InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)",NFDRPXJGHKJRLJ-UHFFFAOYSA-N,15025,DTXSID3061689
295,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15968-01-1,disodium phthalate,C8H6O4,166.1,166.0266,[O-]C(=O)c1ccccc1C(=O)[O-],-5.73,-4.21,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2",XNGIFLGASWRNHJ-UHFFFAOYSA-L,181977,DTXSID10185812
296,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",371756-75-1,"Hexasodium 2,2'-[vinylenebis[(3-sulfonato-4,1-phenylene)imino[6-[bis (2-hydroxypropyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene- 1,4-disulfonate)",C44H52N12O22S6,1293.3,1292.1644,CC(CN(c1nc(nc(n1)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc(cc1S(=O)(=O)[O-])C=Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1nc(nc(n1)N(CC(O)C)CC(O)C)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])CC(O)C)O,-10.3,-10.14,"InChI=1S/C44H52N12O22S6/c1-23(57)19-55(20-24(2)58)43-51-39(49-41(53-43)47-33-17-29(79(61,62)63)9-13-35(33)81(67,68)69)45-31-11-7-27(15-37(31)83(73,74)75)5-6-28-8-12-32(38(16-28)84(76,77)78)46-40-50-42(54-44(52-40)56(21-25(3)59)22-26(4)60)48-34-18-30(80(64,65)66)10-14-36(34)82(70,71)72/h5-18,23-26,57-60H,19-22H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/p-6",YDCGGOXHSPMZGK-UHFFFAOYSA-H,0,-
297,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",36483-57-5,"2,2-dimethylpropan-1-ol, tribromo derivative",C5H9OBr3,324.8,321.8203,BrCC(C(Br)(Br)O)(C)C,2.89,2.93,"InChI=1S/C5H9Br3O/c1-4(2,3-6)5(7,8)9/h9H,3H2,1-2H3",HFRIZVDRQKQDRM-UHFFFAOYSA-N,21966273,-
298,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",101-37-1,"2,4,6-triallyloxy-1,3,5-triazine",C12H15N3O3,249.3,249.1113,C=CCOc1nc(OCC=C)nc(n1)OCC=C,3.61,3.61,"InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2",BJELTSYBAHKXRW-UHFFFAOYSA-N,7555,DTXSID8037754
299,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",71-48-7,cobalt di(acetate),C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
300,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",30125-47-4,"3,4,5,6-tetrachloro-N-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolyl]phthalimide",C26H6N2O4Cl8,693.9,689.7836,O=C1C(c2ccc3c(n2)c(ccc3)N2C(=O)c3c(C2=O)c(Cl)c(c(c3Cl)Cl)Cl)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,3.87,4.87,"InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H",ZEHOVWPIGREOPO-UHFFFAOYSA-N,5463973,DTXSID2067539
301,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",27344-06-5,"disodium 4,4'-bis[[4-anilino-6-[(2-carbamoylethyl)(2-hydroxyethyl)amino]-1,3,5,-triazin-2-yl]amino]stilbene-2,2'-disulphonate",C42H46N14O10S2,971.0,970.2963,OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccccc3)nc(n2)N(CCC(=O)N)CCO)nc(n1)Nc1ccccc1)CCC(=O)N,-1.28,0.16,"InChI=1S/C42H46N14O10S2/c43-35(59)17-19-55(21-23-57)41-51-37(45-29-7-3-1-4-8-29)49-39(53-41)47-31-15-13-27(33(25-31)67(61,62)63)11-12-28-14-16-32(26-34(28)68(64,65)66)48-40-50-38(46-30-9-5-2-6-10-30)52-42(54-40)56(22-24-58)20-18-36(44)60/h1-16,25-26,57-58H,17-24H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/p-2",FYHAKIYWVTVEOS-UHFFFAOYSA-L,0,-
302,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",81646-13-1,docosyltrimethylammonium methyl sulphate,CH4O4S,112.1,111.9830,COS(=O)(=O)[O-],-2.84,-2.84,"InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1",JZMJDSHXVKJFKW-UHFFFAOYSA-M,4694097,DTXSID3043732
303,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",26316-40-5,"Ethylenediamine, ethoxylated and propoxylated",C34H72N2O12,701.0,700.5085,OCCOC(COC(CN(CC(OCC(OCCO)C)C)CCN(CC(OCC(OCCO)C)C)CC(OCC(OCCO)C)C)C)C,-4,-1.1,"InChI=1S/C34H72N2O12/c1-27(45-23-31(5)41-15-11-37)19-35(20-28(2)46-24-32(6)42-16-12-38)9-10-36(21-29(3)47-25-33(7)43-17-13-39)22-30(4)48-26-34(8)44-18-14-40/h27-34,37-40H,9-26H2,1-8H3",BFKFABWTAFNFID-UHFFFAOYSA-N,86278173,-
304,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",41098-56-0,"hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)",C40H44N12O18S6,1173.2,1172.1221,CCN(c1nc(nc(n1)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc(cc1S(=O)(=O)[O-])C=Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1nc(nc(n1)N(CC)CC)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])CC,-7.78,-7.62,"InChI=1S/C40H44N12O18S6/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-25(71(53,54)55)13-17-31(29)73(59,60)61)41-27-15-11-23(19-33(27)75(65,66)67)9-10-24-12-16-28(34(20-24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-26(72(56,57)58)14-18-32(30)74(62,63)64/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-6",ZSOYITGFEXVQFH-UHFFFAOYSA-H,0,-
305,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",505-65-7,"1,3-dioxepane",C5H10O2,102.1,102.0681,C1CCCOCO1,0.59,0.59,InChI=1S/C5H10O2/c1-2-4-7-5-6-3-1/h1-5H2,CZLMRJZAHXYRIX-UHFFFAOYSA-N,68162,DTXSID0029183
306,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2495-39-8,sodium prop-2-enesulphonate,C3H6O3S,122.1,122.0038,C=CCS(=O)(=O)[O-],-2.45,-2.45,"InChI=1S/C3H6O3S/c1-2-3-7(4,5)6/h2H,1,3H2,(H,4,5,6)/p-1",UIIIBRHUICCMAI-UHFFFAOYSA-M,4447605,-
307,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",110-71-4,"1,2-dimethoxyethane",C4H10O2,90.1,90.0681,COCCOC,0.08,0.08,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",XTHFKEDIFFGKHM-UHFFFAOYSA-N,8071,DTXSID0025286
308,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",61260-55-7,"N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine",C24H50N4,394.7,394.4035,CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C2)(C)C)CC(N1)(C)C,-9.92,-4.77,"InChI=1S/C24H50N4/c1-21(2)15-19(16-22(3,4)27-21)25-13-11-9-10-12-14-26-20-17-23(5,6)28-24(7,8)18-20/h19-20,25-28H,9-18H2,1-8H3",UKJARPDLRWBRAX-UHFFFAOYSA-N,93419,DTXSID8028050
309,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",102-69-2,tripropylamine,C9H21N,143.3,143.1674,CCCN(CCC)CCC,-0.67,-0.27,"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",YFTHZRPMJXBUME-UHFFFAOYSA-N,7616,DTXSID9021849
310,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",119313-12-1,2-benzyl-2-dimethylamino-4’-morpholinobutyrophenone,C23H30N2O2,366.5,366.2307,CCC(Cc1ccccc1)(C(=O)c2ccc(cc2)N3CCOCC3)N(C)C,1.15,3.99,"InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3",UHFFVFAKEGKNAQ-UHFFFAOYSA-N,86171,DTXSID5044786
311,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",143-29-3,bis(2-(2-butoxyethoxy)ethoxy)methane,C17H36O6,336.5,336.2512,CCCCOCCOCCOCOCCOCCOCCCC,2.65,2.65,"InChI=1S/C17H36O6/c1-3-5-7-18-9-11-20-13-15-22-17-23-16-14-21-12-10-19-8-6-4-2/h3-17H2,1-2H3",DKWHHTWSTXZKDW-UHFFFAOYSA-N,8928,DTXSID3027112
312,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15782-05-5,strontium 4-[(5-chloro-4-methyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate (1:1),C18H13N2O6SCl,420.8,420.0183,[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])C,-0.21,-0.15,"InChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)/p-2",LZNMMJSXOXXHFD-UHFFFAOYSA-L,101820926,-
313,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",70942-01-7,"potassium sodium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",C40H44N12O10S2,917.0,916.2745,OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)nc(n1)Nc1ccccc1)CCO,-0.48,0.96,"InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2",CNGYZEMWVAWWOB-UHFFFAOYSA-L,73740223,-
314,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15520-11-3,bis(4-tert-butylcyclohexyl) peroxydicarbonate,C22H38O6,398.5,398.2668,O=C(OC1CCC(CC1)C(C)(C)C)OOC(=O)OC1CCC(CC1)C(C)(C)C,-15.98,-14.87,"InChI=1S/C22H38O6/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-28-20(24)26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3",NOBYOEQUFMGXBP-UHFFFAOYSA-N,84964,DTXSID8065907
315,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",62-33-9,sodium calcium edetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],0.95,2.79,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
316,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",91-66-7,"N,N-diethylaniline",C10H15N,149.2,149.1204,CCN(c1ccccc1)CC,3.16,3.16,"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",GGSUCNLOZRCGPQ-UHFFFAOYSA-N,7061,DTXSID8021800
317,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",34432-92-3,N-ethyl-N-[2-[1-(2-methylpropoxy)ethoxy]ethyl]-4-(phenylazo)aniline,C22H31N3O2,369.5,369.2416,CCN(c1ccc(cc1)N=Nc1ccccc1)CCOC(OCC(C)C)C,0.9,0.9,"InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3",BATVZJPOLFSGTD-UHFFFAOYSA-N,118170,DTXSID60865718
318,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",118832-72-7,"iso(C10-C14)alkyl (3,5-di-tert-butyl-4-hydroxyphenyl)methylthioacetate",C27H46O3S,450.7,450.3168,CC(CCCCCCCOC(=O)CSCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C,0.47,1.3,"InChI=1S/C27H46O3S/c1-20(2)14-12-10-9-11-13-15-30-24(28)19-31-18-21-16-22(26(3,4)5)25(29)23(17-21)27(6,7)8/h16-17,20,29H,9-15,18-19H2,1-8H3",LKXLHAYKPBZBGU-UHFFFAOYSA-N,0,-
319,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",157577-99-6,"Disodium 4-amino-3-[{4-[({4-[(2,4-diaminophenyl)diazenyl]phenyl}sulfonyl)amino]phenyl}diazenyl]-5-hydroxy-6-[phenyldiazenyl]naphthalene-2,7-disulfonate",C34H28N10O9S3,816.8,816.1203,OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccccc1)O)N)N=Nc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)[O-],-19.9,-18.1,"InChI=1S/C34H28N10O9S3/c35-20-6-15-27(26(36)18-20)41-38-23-11-13-25(14-12-23)54(46,47)44-24-9-7-22(8-10-24)40-42-32-28(55(48,49)50)16-19-17-29(56(51,52)53)33(34(45)30(19)31(32)37)43-39-21-4-2-1-3-5-21/h1-18,44-45H,35-37H2,(H,48,49,50)(H,51,52,53)/p-1",ZCJMFVUTNJRMFR-UHFFFAOYSA-M,0,-
320,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",85959-68-8,"diammonium [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]ferrate(2-)",C14H23N3O10,393.3,393.1383,[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],2.93,2.93,"InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-5",QPCDCPDFJACHGM-UHFFFAOYSA-I,3337411,DTXSID80930851
321,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",127-63-9,diphenyl sulphone,C12H10O2S,218.3,218.0402,O=S(=O)(c1ccccc1)c1ccccc1,-8.8,-8.56,"InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H",KZTYYGOKRVBIMI-UHFFFAOYSA-N,31386,DTXSID6041892
322,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2786-76-7,4-[[4-(aminocarbonyl)phenyl]azo]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide,C26H22N4O4,454.5,454.1641,CCOc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1)C(=O)N,5.05,5.21,"InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33)",BGVYDWVAGZBEMJ-UHFFFAOYSA-N,17740,DTXSID7029243
323,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12236-62-3,"2-[(4-chloro-2-nitrophenyl)azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutyramide",C17H13N6O5Cl,416.8,416.0636,O=C(C(C(=O)C)N=Nc1ccc(cc1[N+](=O)[O-])Cl)Nc1ccc2c(c1)[nH]c(=O)[nH]2,3.24,3.24,"InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)",DLQMNSDNQWLFSS-UHFFFAOYSA-N,25535,-
324,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",106404-06-2,"Cuprate(3-), 2-3-4-2-2-(ethenylsulfonyl)ethoxyethylamino-6-fluoro-1,3,5-triazin-2-ylamino-2-(hydroxy-.kappa.O)-5-sulfophenylazo-.kappa.N2phenylmethylazo-.kappa.N1-4-sulfobenzoato(5-)-.kappa.O-, trisodium",C29H26N9O12FS3Cu,871.3,793.0816,C=CS(=O)(=O)CCOCCNc1nc(nc(n1)F)Nc1cc(cc2c1[O-][Cu+2]13(=C)C2=N[C-](N=[N]3c2c(C(=O)[O-]1)ccc(c2)S(=O)(=O)[O-])c1ccccc1)S(=O)(=O)[O-], ,,"InChI=1S/C30H27FN8O12S3.CH2.Cu/c1-2-52(43,44)13-12-51-11-10-32-29-35-28(31)36-30(37-29)34-24-16-21(54(48,49)50)14-19(25(24)40)17-33-26(18-6-4-3-5-7-18)39-38-23-15-20(53(45,46)47)8-9-22(23)27(41)42;;/h2-9,14-16,40H,1,10-13H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H2,32,34,35,36,37);1H2;/q-1;;+2/p-4/b33-17?,39-38+;;",QHESYBLRDRJQEM-GHOQNODVSA-J,0,-
325,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",124-28-7,dimantine,C20H43N,297.6,297.3395,CCCCCCCCCCCCCCCCCCN(C)C,4.24,5.47,"InChI=1S/C20H43N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4-20H2,1-3H3",NAPSCFZYZVSQHF-UHFFFAOYSA-N,15365,DTXSID4027026
326,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",110-95-2,"N,N,N',N'-tetramethyltrimethylenediamine",C7H18N2,130.2,130.1470,CN(CCCN(C)C)C,-6.26,-2.09,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",DMQSHEKGGUOYJS-UHFFFAOYSA-N,8084,DTXSID9047469
327,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",221667-31-8,N-cyclopropyl-4-[(2-methoxybenzoyl)sulfamoyl]benzamide,C18H18N2O5S,374.4,374.0936,COc1ccccc1C(=O)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1,0.86,0.86,"InChI=1S/C18H18N2O5S/c1-25-16-5-3-2-4-15(16)18(22)20-26(23,24)14-10-6-12(7-11-14)17(21)19-13-8-9-13/h2-7,10-11,13H,8-9H2,1H3,(H,19,21)(H,20,22)",OAWUUPVZMNKZRY-UHFFFAOYSA-N,11707647,DTXSID9058022
328,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1071-93-8,adipohydrazide,C6H14N4O2,174.2,174.1117,NNC(=O)CCCCC(=O)NN,-1.86,-1.72,"InChI=1S/C6H14N4O2/c7-9-5(11)3-1-2-4-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)",IBVAQQYNSHJXBV-UHFFFAOYSA-N,66117,DTXSID0044361
329,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",996-35-0,"N,N-dimethylisopropylamine",C5H13N,87.2,87.1048,CN(C(C)C)C,-2.54,-1.48,"InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3",VMOWKUTXPNPTEN-UHFFFAOYSA-N,70452,DTXSID2033447
330,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",756-13-8,"1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-3-pentanone",C6OF12,316.0,315.9758,O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(F)F,4.21,4.21,"InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18",RMLFHPWPTXWZNJ-UHFFFAOYSA-N,2782408,DTXSID4074932
331,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",106264-79-3,"A mixture of: 3,5-dimethylthio-2,4-toluenediamine; 3,5-dimethylthio-2,6-toluenediamine",C9H14N2S2,214.3,214.0598,CSc1cc(C)c(c(c1SC)N)N,1.77,2.09,"InChI=1S/C9H14N2S2/c1-5-4-6(12-2)9(13-3)8(11)7(5)10/h4H,10-11H2,1-3H3",UIWIOCJAEWOMHA-UHFFFAOYSA-N,57346531,-
332,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5187-23-5,"5-ethyl-1,3-dioxane-5-methanol",C7H14O3,146.2,146.0943,CCC1(CO)COCOC1,0.21,0.21,"InChI=1S/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3",BGFBWRWYROQISE-UHFFFAOYSA-N,78860,DTXSID0044949
333,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",109-02-4,4-methylmorpholine,C5H11NO,101.1,101.0841,CN1CCOCC1,-3.23,-0.34,"InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3",SJRJJKPEHAURKC-UHFFFAOYSA-N,7972,DTXSID9029146
334,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",118-79-6,"2,4,6-tribromophenol",C6H3OBr3,330.8,327.7734,Brc1cc(Br)c(c(c1)Br)O,1.88,2.83,"InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",BSWWXRFVMJHFBN-UHFFFAOYSA-N,1483,DTXSID6021959
335,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",72-17-3,sodium lactate,C3H6O3,90.1,90.0317,[O-]C(=O)C(O)C,-4,-3.78,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1",JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435,DTXSID10873500
336,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",28874-51-3,sodium 5-oxo-L-prolinate,C5H7NO3,129.1,129.0426,O=C1CCC(N1)C(=O)[O-],-4.42,-4.26,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1",ODHCTXKNWHHXJC-UHFFFAOYSA-M,21226158,-
337,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68603-75-8,"Amines, N-tallow alkyltrimethylenedi-, propoxylated",C36H74N2O5,615.0,614.5598,CCCCCCCCC=CCCCCCCCCNCCCNC(COCC(OC(COCC(OC(CO)C)C)C)C)C,1.48,4.52,"InChI=1S/C36H74N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-37-25-23-26-38-32(2)28-40-29-35(5)43-36(6)31-41-30-34(4)42-33(3)27-39/h14-15,32-39H,7-13,16-31H2,1-6H3",RBIMVEQOABFDNL-UHFFFAOYSA-N,0,-
338,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",137-26-8,thiram,C6H12N2S4,240.4,239.9883,CN(C(=S)SSC(=S)N(C)C)C,2.73,2.73,InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,KUAZQDVKQLNFPE-UHFFFAOYSA-N,5455,DTXSID5021332
339,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",55-63-0,glycerol trinitrate,C3H5N3O9,227.1,227.0026,O=N(=O)OC(CON(=O)=O)CON(=O)=O,0.94,0.94,"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",SNIOPGDIGTZGOP-UHFFFAOYSA-N,4510,DTXSID1021407
340,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",287930-71-6,5-{5-chloro-3-[4-(methylsulfonyl)phenyl]pyridin-2-yl}-2-methylpyridinium 4-methylbenzenesulfonate,C7H8O3S,172.2,172.0194,Cc1ccc(cc1)S(=O)(=O)O,-0.71,-0.71,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",JOXIMZWYDAKGHI-UHFFFAOYSA-N,6101,DTXSID0026701
341,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3047-33-4,"1,3,5-triazine-2,4,6(1H,3H,5H)-trione, trisodium salt",C3H3N3O3,129.1,129.0174,[O-]c1nc([O-])nc(n1)[O-],0.98,0.98,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/p-3",ZFSLODLOARCGLH-UHFFFAOYSA-K,101011984,-
342,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2280-49-1,N-phenyl-N-[(trichloromethyl)thio]benzenesulphonamide,C13H10NO2S2Cl3,382.7,380.9219,ClC(SN(S(=O)(=O)c1ccccc1)c1ccccc1)(Cl)Cl,5.55,5.55,"InChI=1S/C13H10Cl3NO2S2/c14-13(15,16)20-17(11-7-3-1-4-8-11)21(18,19)12-9-5-2-6-10-12/h1-10H",CAXJFBOSFXRPOJ-UHFFFAOYSA-N,75290,DTXSID4062303
343,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",615-50-9,2-methyl-p-phenylenediamine sulfate,C7H10N2,122.2,122.0844,Nc1ccc(c(c1)C)N,-1.29,0.79,"InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3",OBCSAIDCZQSFQH-UHFFFAOYSA-N,7252,DTXSID6029123
344,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3081-01-4,"N-(1,4-dimethylpentyl)-N'-phenylbenzene-1,4-diamine",C19H26N2,282.4,282.2096,CC(Nc1ccc(cc1)Nc1ccccc1)CCC(C)C,3.18,5.32,"InChI=1S/C19H26N2/c1-15(2)9-10-16(3)20-18-11-13-19(14-12-18)21-17-7-5-4-6-8-17/h4-8,11-16,20-21H,9-10H2,1-3H3",UHJVLUYSDYOULM-UHFFFAOYSA-N,92190,DTXSID5027516
345,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",92-84-2,phenothiazine,C12H9NS,199.3,199.0456,c1ccc2c(c1)Sc1c(N2)cccc1,3.63,3.63,"InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H",WJFKNYWRSNBZNX-UHFFFAOYSA-N,7108,DTXSID5021126
346,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",54-21-7,sodium salicylate,C7H6O3,138.1,138.0317,[O-]C(=O)c1ccccc1O,-1.55,-1.52,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1",YGSDEFSMJLZEOE-UHFFFAOYSA-M,54675850,DTXSID70948389
347,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",81-33-4,"perylene-3,4:9,10-tetracarboxydiimide",C24H10N2O4,390.4,390.0641,O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O,0.35,2.67,"InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)",KJOLVZJFMDVPGB-UHFFFAOYSA-N,66475,DTXSID9052555
348,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",232938-43-1,3-(3-Tosylureido)phenyl 4-methylbenzenesulfonate,C21H20N2O6S2,460.5,460.0763,Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1cccc(c1)OS(=O)(=O)c1ccc(cc1)C,3.78,3.78,"InChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24)",HEVGMYPGMWZOBU-UHFFFAOYSA-N,22035425,DTXSID90872910
349,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",127-68-4,sodium 3-nitrobenzenesulphonate,C6H5NO5S,203.2,202.9888,O=N(=O)c1cccc(c1)S(=O)(=O)[O-],-1.28,-1.28,"InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)/p-1",ONMOULMPIIOVTQ-UHFFFAOYSA-M,3906961,-
350,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",101-14-4,"4,4'-methylenebis[2-chloroaniline]",C13H12N2Cl2,267.2,266.0378,Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,3.56,3.62,"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",IBOFVQJTBBUKMU-UHFFFAOYSA-N,7543,DTXSID5020865
351,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7087-68-5,ethyldiisopropylamine,C8H19N,129.2,129.1517,CCN(C(C)C)C(C)C,-1.41,-0.95,"InChI=1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3",JGFZNNIVVJXRND-UHFFFAOYSA-N,81531,DTXSID8064561
352,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",121-60-8,N-acetylsulphanilyl chloride,C8H8NO3SCl,233.7,232.9913,CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,1.16,1.16,"InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)",GRDXCFKBQWDAJH-UHFFFAOYSA-N,8481,DTXSID8026981
353,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",111-21-7,"2,2'-[ethane-1,2-diylbis(oxy)]bisethyl diacetate",C10H18O6,234.2,234.1103,CC(=O)OCCOCCOCCOC(=O)C,-0.42,-0.42,"InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3",OVOUKWFJRHALDD-UHFFFAOYSA-N,8098,DTXSID3026223
354,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4083-64-1,p-toluenesulphonyl isocyanate,C8H7NO3S,197.2,197.0147,O=C=NS(=O)(=O)c1ccc(cc1)C,1.39,1.39,"InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3",VLJQDHDVZJXNQL-UHFFFAOYSA-N,77703,DTXSID1027558
355,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68516-73-4,"tetramethyl 2,2'-[1,4-phenylenebis[imino(1-acetyl-2-oxoethane-1,2-diyl)azo]]bisterephthalate",C34H32N6O12,716.7,716.2078,COC(=O)c1ccc(cc1N=NC(=O)C(C(=O)C)Nc1ccc(cc1)NC(C(=O)N=Nc1cc(ccc1C(=O)OC)C(=O)OC)C(=O)C)C(=O)OC,4.17,4.18,"InChI=1S/C34H32N6O12/c1-17(41)27(29(43)39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)35-21-9-11-22(12-10-21)36-28(18(2)42)30(44)40-38-26-16-20(32(46)50-4)8-14-24(26)34(48)52-6/h7-16,27-28,35-36H,1-6H3",JESXXRGFFLPJKL-UHFFFAOYSA-N,21118515,-
356,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1879-09-0,"6-tert-butyl-2,4-xylenol",C12H18O,178.3,178.1358,Cc1cc(C)c(c(c1)C(C)(C)C)O,4.22,4.24,"InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3",OPLCSTZDXXUYDU-UHFFFAOYSA-N,15884,DTXSID6041551
357,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",638-38-0,manganese di(acetate),C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
358,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2226-96-2,"4-hydroxy-2,2,6,6-tetramethylpiperidinoxyl",C9H19NO2,173.3,173.1416,OC1CC(C)(C)N(C(C1)(C)C)O,0.08,0.14,"InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3",CSGAUKGQUCHWDP-UHFFFAOYSA-N,5395,-
359,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",94108-97-1,"2-[[2,2-bis[[(1-oxoallyl)oxy]methyl]butoxy]methyl]-2-ethyl-1,3-propanediyl diacrylate",C24H34O9,466.5,466.2203,C=CC(=O)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)CC)CC,4.86,4.86,"InChI=1S/C24H34O9/c1-7-19(25)30-15-23(11-5,16-31-20(26)8-2)13-29-14-24(12-6,17-32-21(27)9-3)18-33-22(28)10-4/h7-10H,1-4,11-18H2,5-6H3",XRMBQHTWUBGQDN-UHFFFAOYSA-N,175585,DTXSID7072969
360,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",56539-66-3,3-methoxy-3-methylbutan-1-ol,C6H14O2,118.2,118.0994,OCCC(OC)(C)C,0.19,0.19,"InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3",MFKRHJVUCZRDTF-UHFFFAOYSA-N,62118,DTXSID8044389
361,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",187026-95-5,"potassium,sodium 2,4-diamino-3-[4-(2-sulfonatoethoxysulfonyl)phenylazo]-5-[4-(2-sulfonatoethoxysulfonyl)-2-sulfonatophenylazo]-benzenesulfonate",C22H24N6O18S6,852.8,851.9471,Nc1c(N=Nc2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)CCOS(=O)(=O)[O-])cc(c(c1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])N)S(=O)(=O)[O-],-9.3,-9.3,"InChI=1S/C22H24N6O18S6/c23-20-17(27-26-16-6-5-15(11-18(16)49(33,34)35)48(31,32)10-8-46-52(42,43)44)12-19(50(36,37)38)21(24)22(20)28-25-13-1-3-14(4-2-13)47(29,30)9-7-45-51(39,40)41/h1-6,11-12H,7-10,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-4",SNDUQUAVRMNCOQ-UHFFFAOYSA-J,0,-
362,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",31837-42-0,"2-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]benzoic acid",C18H15N5O5,381.3,381.1073,O=C(C(C(=O)C)N=Nc1ccccc1C(=O)O)Nc1ccc2c(c1)nc([nH]2)O,-1.34,-0.58,"InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)",YMFWVWDPPIWORA-UHFFFAOYSA-N,43525,DTXSID60865612
363,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2421-28-5,"benzophenone-3,3':4,4'-tetracarboxylic dianhydride",C17H6O7,322.2,322.0114,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,2.33,2.33,InChI=1S/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H,VQVIHDPBMFABCQ-UHFFFAOYSA-N,75498,DTXSID3029233
364,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",38632-47-2,"Methansulfonic acid (1,6-hexanediyl-diimino)bis[1-oxo, disodium salt",C8H16N2O8S2,332.3,332.0348,O=C(S(=O)(=O)[O-])NCCCCCCNC(=O)S(=O)(=O)[O-],-5.16,-5.16,"InChI=1S/C8H16N2O8S2/c11-7(19(13,14)15)9-5-3-1-2-4-6-10-8(12)20(16,17)18/h1-6H2,(H,9,11)(H,10,12)(H,13,14,15)(H,16,17,18)/p-2",OPRJDBCRUQFLOO-UHFFFAOYSA-L,0,-
365,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",42355-78-2,"tetrasodium 2,2'-ethene-1,2-diylbis[5-({4-[diethylamino]-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]",C40H44N12O12S4,1013.1,1012.2085,CCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])/C=C/c2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)[O-])nc(n2)N(CC)CC)nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])CC,3.94,4.87,"InChI=1S/C40H44N12O12S4/c1-5-51(6-2)39-47-35(41-27-15-19-31(20-16-27)65(53,54)55)45-37(49-39)43-29-13-11-25(33(23-29)67(59,60)61)9-10-26-12-14-30(24-34(26)68(62,63)64)44-38-46-36(48-40(50-38)52(7-3)8-4)42-28-17-21-32(22-18-28)66(56,57)58/h9-24H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-4/b10-9+",LNWOKVOOVGIIPP-MDZDMXLPSA-J,0,-
366,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",70516-41-5,"2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one",C34H34N2O3,518.7,518.2569,CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)CCC(C)C,-8.7,-6.53,"InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3",HUSIBQLZEMMTCQ-UHFFFAOYSA-N,112209,DTXSID90867922
367,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",66170-10-3,Sodium ascorbyl phosphate,C6H9O9P,256.1,255.9984,OC[C@@H]([C@H]1OC(=O)C(=C1O)OP(=O)([O-])[O-])O,-3.45,-3.15,"InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/p-2/t2-,4+/m0/s1",MIJPAVRNWPDMOR-ZAFYKAAXSA-L,60107635,-
368,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",587-26-8,dilanthanum tricarbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-9.44,-9.34,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
369,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",93912-64-2,"hexasodium 4-amino-3-[2-(5-{[4-chloro-6-({3-[2-(sulfooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-2-sulfophenyl)diazen-1-yl]-6-[2-(1,5-disulfonaphthalen-2-yl)diazen-1-yl]-5-hydroxynaphthalene-2,7-disulfonate",C37H29N10O22S7Cl,1225.6,1223.9192,Clc1nc(Nc2ccc(c(c2)N=Nc2c(N)c3c(cc2S(=O)(=O)O)cc(c(c3O)N=Nc2ccc3c(c2S(=O)(=O)[O-])cccc3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,1.54,1.56,"InChI=1S/C37H29ClN10O22S7/c38-35-42-36(40-18-3-1-4-20(15-18)71(50,51)12-11-70-77(67,68)69)44-37(43-35)41-19-7-10-26(73(55,56)57)24(16-19)46-47-31-27(74(58,59)60)13-17-14-28(75(61,62)63)32(33(49)29(17)30(31)39)48-45-23-9-8-21-22(34(23)76(64,65)66)5-2-6-25(21)72(52,53)54/h1-10,13-16,49H,11-12,39H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H2,40,41,42,43,44)/p-1",LXURQYPCRWMXGL-UHFFFAOYSA-M,0,-
370,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",135-57-9,"N,N'-dithiodi-o-phenylenedibenzamide",C26H20N2O2S2,456.6,456.0966,O=C(c1ccccc1)Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1,-3.75,-3.08,"InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)",ZHMIOPLMFZVSHY-UHFFFAOYSA-N,67271,DTXSID7041629
371,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",216698-07-6,"2-(2-oxo-5-(1,1,3,3-tetramethylbutyl)-2,3-dihydro-1-benzofuran-3-yl)-4-(1,1,3,3-tetramethylbutyl)phenyl acetate",C32H44O4,492.7,492.3240,CC(=O)Oc1ccc(cc1C1C(=O)Oc2c1cc(cc2)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C,-2.65,-1.24,"InChI=1S/C32H44O4/c1-20(33)35-25-14-12-21(31(8,9)18-29(2,3)4)16-23(25)27-24-17-22(13-15-26(24)36-28(27)34)32(10,11)19-30(5,6)7/h12-17,27H,18-19H2,1-11H3",UHPDROGOQWZCNC-UHFFFAOYSA-N,154218,DTXSID70889127
372,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",80-51-3,"4,4'-oxydi(benzenesulphonohydrazide)",C12H14N4O5S2,358.4,358.0406,NNS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)NN,-0.06,0.09,"InChI=1S/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2",NBOCQTNZUPTTEI-UHFFFAOYSA-N,6649,DTXSID7026499
373,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2778-42-9,"1,3-bis(1-isocyanato-1-methylethyl)benzene",C14H16N2O2,244.3,244.1212,O=C=NC(c1cccc(c1)C(N=C=O)(C)C)(C)C,2.78,2.78,"InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3",AZYRZNIYJDKRHO-UHFFFAOYSA-N,17719,DTXSID4027498
374,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",73037-34-0,disodium oxybis[methylbenzenesulphonate],C14H14O7S2,358.4,358.0181,Cc1c(cccc1S(=O)(=O)[O-])Oc1cccc(c1C)S(=O)(=O)[O-],-1.89,-1.89,"InChI=1S/C14H14O7S2/c1-9-11(5-3-7-13(9)22(15,16)17)21-12-6-4-8-14(10(12)2)23(18,19)20/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20)/p-2",KSQUAYVPYBPCKI-UHFFFAOYSA-L,145865724,-
375,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",18917-91-4,aluminium trilactate,C3H6O3,90.1,90.0317,[O-]C(=O)C(O)C,-4,-3.78,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1",JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435,DTXSID10873500
376,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1671-49-4,4-mesyl-2-nitrotoluene,C8H9NO4S,215.2,215.0252,O=N(=O)c1cc(ccc1C)S(=O)(=O)C,1.27,1.27,"InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3",OXBDLEXAVKAJFD-UHFFFAOYSA-N,687125,DTXSID30350742
377,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",16039-53-5,zinc dilactate,C3H6O3,90.1,90.0317,[O-]C(=O)C(O)C,-4,-3.78,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1",JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435,DTXSID10873500
378,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",53988-10-6,"1,3-dihydro-4(or 5)-methyl-2H-benzimidazole-2-thione",C8H8N2S,164.2,164.0408,Sc1nc2c([nH]1)cccc2C,1.31,2.49,"InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)",UDQCDDZBBZNIFA-UHFFFAOYSA-N,3034478,DTXSID2067290
379,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",61617-00-3,"1,3-dihydro-4(or 5)-methyl-2H-benzimidazole-2-thione, zinc salt",C8H14N2S,170.3,170.0878,S=C1[N-]C2C(N1)C(C)CCC2,1.58,1.58,"InChI=1S/C8H14N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h5-7H,2-4H2,1H3,(H2,9,10,11)/p-1",SPBMMSMIKJZLGS-UHFFFAOYSA-M,0,-
380,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3468-63-1,"1-[(2,4-dinitrophenyl)azo]-2-naphthol",C16H10N4O5,338.3,338.0651,O=N(=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N(=O)=O,4.84,4.94,"InChI=1S/C16H10N4O5/c21-15-8-5-10-3-1-2-4-12(10)16(15)18-17-13-7-6-11(19(22)23)9-14(13)20(24)25/h1-9,21H",HBHZKFOUIUMKHV-UHFFFAOYSA-N,18981,DTXSID6029258
381,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",108-45-2,m-phenylenediamine,C6H8N2,108.1,108.0687,Nc1cccc(c1)N,-1.13,0.31,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",WZCQRUWWHSTZEM-UHFFFAOYSA-N,7935,DTXSID4021137
382,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",54660-00-3,"3,6-diphenyl-1H,2H,4H,5H-pyrrolo[3,4-c]pyrrole-1,4-dione",C18H12N2O2,288.3,288.0899,O=c1[nH]c(c2c1c([nH]c2=O)c1ccccc1)c1ccccc1,0.17,1,"InChI=1S/C18H12N2O2/c21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,22)(H,20,21)",UWHBZLMSPZBZHY-UHFFFAOYSA-N,0,DTXSID2068971
383,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12108-13-3,tricarbonyl(methylcyclopentadienyl)manganese,CO,28.0,27.9949,[C-]#[O+],-3.96,-3.96,InChI=1S/CO/c1-2,UGFAIRIUMAVXCW-UHFFFAOYSA-N,281,DTXSID5027273
384,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",91273-04-0,"1-(N,N-bis(2-ethylhexyl)aminomethyl)-1,2,4-triazole",C19H38N4,322.5,322.3096,CCCCC(CN(Cn1cncn1)CC(CCCC)CC)CC,2.42,4.74,"InChI=1S/C19H38N4/c1-5-9-11-18(7-3)13-22(17-23-16-20-15-21-23)14-19(8-4)12-10-6-2/h15-16,18-19H,5-14,17H2,1-4H3",AVBBHCMDRGQBNW-UHFFFAOYSA-N,163595,DTXSID40869077
385,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",555-31-7,aluminium triisopropanolate,C3H8O,60.1,60.0575,[O-]C(C)C,0.25,0.25,"InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3/q-1",OGHBATFHNDZKSO-UHFFFAOYSA-N,3260420,-
386,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2269-22-9,aluminium tri-sec-butanolate,C4H10O,74.1,74.0732,CCC(C)[O-],0.78,0.78,"InChI=1S/C4H9O/c1-3-4(2)5/h4H,3H2,1-2H3/q-1",WRMFBHHNOHZECA-UHFFFAOYSA-N,3664836,-
387,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5423-22-3,guanidinium phosphate (1:1),CH5N3,59.1,59.0483,NC(=[N+])N,-0.85,-0.85,InChI=1S/CH4N3/c2-1(3)4/h2-3H2/q+1,JXPDLRUONMINCL-UHFFFAOYSA-N,0,-
388,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",865-47-4,potassium tert-butanolate,C4H10O,74.1,74.0732,[O-]C(C)(C)C,0.54,0.54,"InChI=1S/C4H9O/c1-4(2,3)5/h1-3H3/q-1",SDTMFDGELKWGFT-UHFFFAOYSA-N,4574913,-
389,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",84170-74-1,"Esterfification product of poly[oxy(methyl-1,2-ethanediyl)], .alpha.,.alpha.'-(2,2-dimethyl-1,3-propanediyl)bis[.omega.-hydroxy- and prop-2-enoic acid",C17H28O6,328.4,328.1886,C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(C)C,2.71,2.71,"InChI=1S/C17H28O6/c1-5-15(18)22-11-7-9-20-13-17(3,4)14-21-10-8-12-23-16(19)6-2/h5-6H,1-2,7-14H2,3-4H3",NQGDHQASSFDDLD-UHFFFAOYSA-N,174364,DTXSID20912050
390,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68213-23-0,"Alcohols, C12-18, ethoxylated",C24H50O6,434.7,434.3607,CCCCCCCCCCCCCCOCCOCCOCCOCCOCCO,5.02,5.02,"InChI=1S/C24H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-26-17-19-28-21-23-30-24-22-29-20-18-27-16-14-25/h25H,2-24H2,1H3",KXGOCXPKKMVOSB-UHFFFAOYSA-N,14973992,-
391,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68134-22-5,"N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-2-[[2-(trifluoromethyl)phenyl]azo]butyramide",C18H14N5O3F3,405.3,405.1049,O=C(C(C(=O)C)N=Nc1ccccc1C(F)(F)F)Nc1ccc2c(c1)nc([nH]2)O,3.41,4.06,"InChI=1S/C18H14F3N5O3/c1-9(27)15(26-25-12-5-3-2-4-11(12)18(19,20)21)16(28)22-10-6-7-13-14(8-10)24-17(29)23-13/h2-8,15H,1H3,(H,22,28)(H2,23,24,29)",VBNVBMNKUIJLPP-UHFFFAOYSA-N,109160,DTXSID50867488
392,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",114565-65-0,"A mixture of: N,N-diethylpropane-1,3-diamine 6-methyl-2-(4-(2,4,6-triaminopyrimidin-5-ylazo)phenyl)benzothiazole-7-sulfonate; 2,2-iminodiethanol 6-methyl-2-(4-(2,4,6-triaminopyrimidin-5-ylazo)phenyl)benzothiazole-7-sulfonate; 2-methylaminoethanol 6-methyl-2-(4-(2,4,6-triaminopyrimidin-5-ylazo)phenyl)benzothiazole-7-sulfonate",C18H16N8O3S2,456.5,456.0787,Nc1nc(N)c(c(n1)N)N=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,0.55,1.31,"InChI=1S/C18H16N8O3S2/c1-8-2-7-11-13(14(8)31(27,28)29)30-17(22-11)9-3-5-10(6-4-9)25-26-12-15(19)23-18(21)24-16(12)20/h2-7H,1H3,(H,27,28,29)(H6,19,20,21,23,24)",BSKTYZUOVKCCQU-UHFFFAOYSA-N,21305833,-
393,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",73612-29-0,strontium 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate,C18H14N2O6S,386.4,386.0573,Cc1ccc(c(c1)S(=O)(=O)[O-])NN=C1C(=O)C(=Cc2c1cccc2)C(=O)[O-],-2.35,-2.27,"InChI=1S/C18H14N2O6S/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,19H,1H3,(H,22,23)(H,24,25,26)/p-2",RENVROUZTKMVRM-UHFFFAOYSA-L,0,-
394,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",76199-85-4,"2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-methylacetamide",C16H11N5O4,337.3,337.0811,N#CC(=c1[nH]c(=C2C(=O)NC(=O)NC2=O)c2c1cccc2)C(=O)NC,-3.77,-2.34,"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)",ACUPDOXCXXCPIX-UHFFFAOYSA-N,0,DTXSID7072836
395,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",39322-78-6,"Phosphoric acid, dodecyl ester, potassium salt",C12H27O4P,266.3,266.1647,CCCCCCCCCCCCOP(=O)(O)[O-],-0.45,1.12,"InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15)/p-1",TVACALAUIQMRDF-UHFFFAOYSA-M,22062715,-
396,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",27503-81-7,2-phenyl-1H-benzimidazole-5-sulphonic acid,C13H10N2O3S,274.3,274.0412,[O-]S(=O)(=O)c1ccc2c(c1)N=C([NH2+]2)c1ccccc1,-0.14,0.08,"InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)",UVCJGUGAGLDPAA-UHFFFAOYSA-N,33919,DTXSID3038852
397,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",110-03-2,"2,5-dimethylhexane-2,5-diol",C8H18O2,146.2,146.1307,CC(CCC(O)(C)C)(O)C,0.76,0.76,"InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3",ZWNMRZQYWRLGMM-UHFFFAOYSA-N,8031,DTXSID0026830
398,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68015-77-0,"dipotassium [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']manganate(2-)",C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
399,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",20824-56-0,diammonium dihydrogen ethylenediaminetetraacetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
400,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7585-41-3,barium 4-[(5-chloro-4-methyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate,C18H13N2O6SCl,420.8,420.0183,[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])C,-0.21,-0.15,"InChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)/p-2",LZNMMJSXOXXHFD-UHFFFAOYSA-L,101820926,-
401,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",76-03-9,trichloroacetic acid,C2HO2Cl3,163.4,161.9042,OC(=O)C(Cl)(Cl)Cl,-2,-2,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",YNJBWRMUSHSURL-UHFFFAOYSA-N,6421,DTXSID1021378
402,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13472-08-7,"2,2'-azobis[2-methylbutyronitrile]",C10H16N4,192.3,192.1375,CCC(N=NC(C#N)(CC)C)(C#N)C,2.32,2.32,"InChI=1S/C10H16N4/c1-5-9(3,7-11)13-14-10(4,6-2)8-12/h5-6H2,1-4H3",AVTLBBWTUPQRAY-UHFFFAOYSA-N,93079,-
403,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68227-46-3,"lactic acid, compound with 3-[2-(dimethylamino)ethyl] 1-(2-ethylhexyl) toluene-2,4-dicarbamate (1:1)",C3H6O3,90.1,90.0317,[O-]C(=O)C(O)C,-4,-3.78,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1",JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435,DTXSID10873500
404,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",66492-51-1,"(5-ethyl-1,3-dioxan-5-yl)methyl acrylate",C10H16O4,200.2,200.1049,CCC1(COC(=O)C=C)COCOC1,1.64,1.64,"InChI=1S/C10H16O4/c1-3-9(11)14-7-10(4-2)5-12-8-13-6-10/h3H,1,4-8H2,2H3",STGXUBIZGYMIRM-UHFFFAOYSA-N,171789,DTXSID5074923
405,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1228186-18-2,N-[2-(piperazin-1-yl)ethyl]C18-insaturated-alkylamide,C24H51N3,381.7,381.4083,CCCCCCCCCCCCCCCCCCNCCN1CCNCC1,0.36,2.56,"InChI=1S/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-22-27-23-20-26-21-24-27/h25-26H,2-24H2,1H3",SOMFDTHETJMKPH-UHFFFAOYSA-N,141336490,-
406,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67-51-6,"3,5-dimethylpyrazole",C5H8N2,96.1,96.0687,Cc1[nH]nc(c1)C,0.3,0.61,"InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)",SDXAWLJRERMRKF-UHFFFAOYSA-N,6210,DTXSID5058777
407,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",61792-09-4,"pentasodium pentahydrogen [[(phosphonatomethyl)imino]bis[ethane-2,1-diylnitrilobis(methylene)]]tetrakisphosphonate",C9H28N3O15P5,573.2,573.0209,[O-]P(=O)(CN(CCN(CP(=O)(O)[O-])CP(=O)(O)[O-])CCN(CP(=O)(O)[O-])CP(=O)(O)[O-])O,-21.65,-14.96,"InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-5",DUYCTCQXNHFCSJ-UHFFFAOYSA-I,145865719,-
408,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",71735-74-5,ethyl 3-[[bis(1-methylethoxy)phosphinothioyl]thio]propionate,C11H23O4S2P,314.4,314.0775,CCOC(=O)CCSP(=S)(OC(C)C)OC(C)C,3.26,3.26,"InChI=1S/C11H23O4PS2/c1-6-13-11(12)7-8-18-16(17,14-9(2)3)15-10(4)5/h9-10H,6-8H2,1-5H3",PMWHATAFABINDH-UHFFFAOYSA-N,155666,DTXSID7072416
409,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",97-74-5,tetramethylthiuram monosulphide,C6H12N2S3,208.4,208.0163,CN(C(=S)SC(=S)N(C)C)C,2.14,2.14,InChI=1S/C6H12N2S3/c1-7(2)5(9)11-6(10)8(3)4/h1-4H3,REQPQFUJGGOFQL-UHFFFAOYSA-N,7347,DTXSID0021333
410,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",29923-31-7,sodium hydrogen N-(1-oxododecyl)-L-glutamate,C17H31NO5,329.4,329.2202,CCCCCCCCCCCC(=O)NC(C(=O)O)CCC(=O)[O-],-3.47,-2.79,"InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-1",AVBJHQDHVYGQLS-UHFFFAOYSA-M,20606579,-
411,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3457-61-2,"tert-butyl a,a-dimethylbenzyl peroxide",C13H20O2,208.3,208.1463,CC(c1ccccc1OOC(C)(C)C)C,4.27,4.27,"InChI=1S/C13H20O2/c1-10(2)11-8-6-7-9-12(11)14-15-13(3,4)5/h6-10H,1-5H3",WVGXBYVKFQJQGN-UHFFFAOYSA-N,3015505,DTXSID30184660
412,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",50-01-1,guanidinium chloride,CH5N3,59.1,59.0483,NC(=N)[N+],-2.02,-2.02,"InChI=1S/CH3N3/c2-1(3)4/h(H3,2,3)/q+1",QKRXUUYABPDDKV-UHFFFAOYSA-N,0,-
413,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15894-70-9,"N,N'''-1,6-hexanediylbis[N'-cyanoguanidine]",C10H18N8,250.3,250.1654,N#CNC(=N)NCCCCCCNC(=N)NC#N,-2.08,-0.11,"InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2,(H3,13,15,17)(H3,14,16,18)",YXZZOMVBHPCKMM-UHFFFAOYSA-N,85172,DTXSID2065967
414,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1187-93-5,trifluoro(trifluoromethoxy)ethylene,C3OF6,166.0,165.9853,FC(=C(OC(F)(F)F)F)F,2.92,2.92,"InChI=1S/C3F6O/c4-1(5)2(6)10-3(7,8)9",BLTXWCKMNMYXEA-UHFFFAOYSA-N,14474,DTXSID3051599
415,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",149-73-5,trimethyl orthoformate,C4H10O3,106.1,106.0630,COC(OC)OC,0.74,0.74,"InChI=1S/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3",PYOKUURKVVELLB-UHFFFAOYSA-N,9005,DTXSID7027122
416,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",142-72-3,magnesium di(acetate),C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
417,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",14882-18-9,bismuth oxide salicylate,C7H6O3,138.1,138.0317,[O-]C(=O)c1ccccc1O,-1.55,-1.52,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1",YGSDEFSMJLZEOE-UHFFFAOYSA-M,54675850,DTXSID70948389
418,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",88-85-7,dinoseb,C10H12N2O5,240.2,240.0746,CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C,1.28,1.33,"InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3",OWZPCEFYPSAJFR-UHFFFAOYSA-N,6950,DTXSID3020207
419,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2691-41-0,"octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine",C4H8N8O8,296.2,296.0465,O=N(=O)N1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O,-0.64,-0.64,InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2,UZGLIIJVICEWHF-UHFFFAOYSA-N,17596,DTXSID3024237
420,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",77804-81-0,"2,2'-[ethylenebis(oxyphenyl-2,1-eneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutyramide",C36H32N10O8,732.7,732.2405,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,4.9,4.9,"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)",PUNNQKXGKNOLTB-UHFFFAOYSA-N,166497,-
421,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67952-33-4,"orthoboric acid, compound with 2,2'-iminodiethanol",C4H11NO2,105.1,105.0790,OCC[N+]CCO,-2.89,-2.89,"InChI=1S/C4H10NO2/c6-3-1-5-2-4-7/h6-7H,1-4H2/q+1",NURXUACNBNAGFN-UHFFFAOYSA-N,0,-
422,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",66669-53-2,"tetrasodium hydrogen 2-phosphonatobutane-1,2,4-tricarboxylate",C7H11O9P,270.1,270.0141,[O-]C(=O)CCC(P(=O)([O-])[O-])(C(=O)[O-])CC(=O)O,-16.33,-12.86,"InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/p-4",SZHQPBJEOCHCKM-UHFFFAOYSA-J,74600389,-
423,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",138401-24-8,"4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile",C25H27N3O,385.5,385.2154,CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1C#N)CCCC2,5.33,5.52,"InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3",KWEQEHOPDHARIA-UHFFFAOYSA-N,9843116,DTXSID20431716
424,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",122-51-0,triethyl orthoformate,C7H16O3,148.2,148.1099,CCOC(OCC)OCC,1.81,1.81,"InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3",GKASDNZWUGIAMG-UHFFFAOYSA-N,31214,DTXSID8041957
425,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",51181-50-1,sodium [N-[2-[bis(carboxymethyl)amino]ethyl]-N-(2-hydroxyethyl)glycinato(4-)]ferrate(1-),C10H18N2O7,278.3,278.1114,[O-]CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-12.47,-11.19,"InChI=1S/C10H17N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h1-7H2,(H,14,15)(H,16,17)(H,18,19)/q-1/p-3",FTCQNMQQYBKYBI-UHFFFAOYSA-K,0,-
426,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",39072-70-3,"N,N''-hexane-1,6-diylbis[N'-benzylurea]",C22H30N4O2,382.5,382.2369,O=C(NCc1ccccc1)NCCCCCCNC(=O)NCc1ccccc1,2.91,2.91,"InChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)",KTVATEBHFLZLCI-UHFFFAOYSA-N,2818389,DTXSID1074622
427,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",20566-35-2,"2-(2-hydroxyethoxy)ethyl 2-hydroxypropyl 3,4,5,6-tetrabromophthalate",C15H16O7Br4,627.9,623.7629,OCCOCCOC(=O)c1c(Br)c(Br)c(c(c1C(=O)OCC(O)C)Br)Br,4.04,4.04,"InChI=1S/C15H16Br4O7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-5-4-24-3-2-20/h7,20-21H,2-6H2,1H3",OQHHASWHOGRCRC-UHFFFAOYSA-N,89352,DTXSID60864948
428,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13393-93-6,"tetradecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol",C20H36O,292.5,292.2766,OCC1(C)CCCC2(C1CCC1C2CCC(C1)C(C)C)C,5.29,5.29,"InChI=1S/C20H36O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18,21H,5-13H2,1-4H3",KBAYQFWFCOOCIC-UHFFFAOYSA-N,14990169,-
429,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6486-23-3,2-[(4-chloro-2-nitrophenyl)azo]-N-(2-chlorophenyl)-3-oxobutyramide,C16H12N4O4Cl2,395.2,394.0236,Clc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1Cl)C(=O)C,4.66,4.67,"InChI=1S/C16H12Cl2N4O4/c1-9(23)15(16(24)19-12-5-3-2-4-11(12)18)21-20-13-7-6-10(17)8-14(13)22(25)26/h2-8,15H,1H3,(H,19,24)",QTSNFLIDNYOATQ-UHFFFAOYSA-N,94326,DTXSID40863873
430,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1067-25-0,trimethoxypropylsilane,C6H16O3Si,164.3,164.0869,[Si]CCC(OC)(OC)OC,0.84,0.84,"InChI=1S/C6H13O3Si/c1-7-6(8-2,9-3)4-5-10/h4-5H2,1-3H3",OYLPUEPUOPHXSM-UHFFFAOYSA-N,53400456,-
431,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2568-90-3,"1,1'-[methylenebis(oxy)]dibutane",C9H20O2,160.3,160.1463,CCCCOCOCCCC,2.84,2.84,"InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6-4-2/h3-9H2,1-2H3",QLCJOAMJPCOIDI-UHFFFAOYSA-N,17379,DTXSID3062528
432,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",65212-77-3,"calcium 4,5-dichloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulphonatophenyl)-1H-pyrazol-4-yl]azo]benzenesulphonate",C16H12N4O7S2Cl2,507.3,505.9525,CC1=NN(C(=O)C1N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])Cl)c1cccc(c1)S(=O)(=O)[O-],-1.57,-1.57,"InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/p-2",UOJXCGAWGJWRNV-UHFFFAOYSA-L,140662233,-
433,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1061328-86-6,"Sodium [N-(2-{[(hydroxy- ¿O)acetyl][2-(hydroxy- ¿O)benzyl]amino- ¿N}ethyl)-N-[2-(hydroxy- ¿O)benzyl]glycinato(4-)- ¿2N,O]ferrate(1-)",C20H21N2O6Fe,441.2,388.1634,O=C1CN2CCCN3CC(=O)[O-][Fe+3]([O-]1)([O-]C1C(=CC=CC1)C2)[O-]c1ccccc1C3, ,,"InChI=1S/C21H27N2O6.Fe/c24-18-8-3-1-6-16(18)12-22(14-20(26)27)10-5-11-23(15-21(28)29)13-17-7-2-4-9-19(17)25;/h1-4,6-8,19,24H,5,9-15H2,(H,26,27)(H,28,29);/q-1;+3/p-3",SJHBJJMLQSOJJZ-UHFFFAOYSA-K,0,-
434,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",54112-23-1,"N,N'-(methylenedi-p-phenylene)bis[hexahydro-2-oxo-1H-azepine-1-carboxamide]",C27H32N4O4,476.6,476.2424,O=C1CCCCCN1C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)N1CCCCCC1=O,4.53,4.53,"InChI=1S/C27H32N4O4/c32-24-7-3-1-5-17-30(24)26(34)28-22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29-27(35)31-18-6-2-4-8-25(31)33/h9-16H,1-8,17-19H2,(H,28,34)(H,29,35)",CFDIRYSIEKJPRZ-UHFFFAOYSA-N,104694,DTXSID3068910
435,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",214362-06-8,"7-amino-3,8-bis-[4-(2-sulfoxyethylsulfonyl)-2-sulfophenylazo]-4-hydroxynaphthalene-2-sulfonic acid, Na/K salt",C26H25N5O15S6,839.9,838.9672,Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)[O-])SCCOS(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccc(cc1)SCCOS(=O)(=O)[O-])S(=O)(=O)[O-],-8.53,-5.36,"InChI=1S/C26H25N5O15S6/c27-20-7-6-18-19(24(20)30-29-21-8-5-17(13-22(21)49(33,34)35)48-12-10-46-52(42,43)44)14-23(50(36,37)38)25(26(18)32)31-28-15-1-3-16(4-2-15)47-11-9-45-51(39,40)41/h1-8,13-14,32H,9-12,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-4/b30-29+,31-28+",HKCZFUFCFUJYGB-JZXBUVORSA-J,0,-
436,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",39236-46-9,"N,N''-methylenebis[N'-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea]",C11H16N8O8,388.3,388.1091,OCN1C(=O)NC(=O)C1NC(=O)NCNC(=O)NC1C(=O)NC(=O)N1CO,-0.54,-0.54,"InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)",ZCTXEAQXZGPWFG-UHFFFAOYSA-N,38258,DTXSID2040151
437,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",40618-31-3,"N,N'-(2,5-dichloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]",C40H22N6O4Cl6,863.4,859.9834,Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1Cl)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)ccc1Cl)Cl,-18.88,-12.18,"InChI=1S/C40H22Cl6N6O4/c41-21-9-11-27(43)33(15-21)49-51-35-23-7-3-1-5-19(23)13-25(37(35)53)39(55)47-31-17-30(46)32(18-29(31)45)48-40(56)26-14-20-6-2-4-8-24(20)36(38(26)54)52-50-34-16-22(42)10-12-28(34)44/h1-18,53-54H,(H,47,55)(H,48,56)",BNOJIFCMRRONPS-UHFFFAOYSA-N,162420,DTXSID4068242
438,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",34690-00-1,[[(phosphonomethyl)imino]bis[hexamethylenenitrilobis(methylene)]]tetrakisphosphonic acid,C17H44N3O15P5,685.4,685.1461,OP(=O)(CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)O,-4.38,-3.35,"InChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)",YWMWZKYVGNWJPU-UHFFFAOYSA-N,118717,DTXSID9029358
439,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",124172-53-8,"N,N'-1,6-hexanediylbis(N-(2,2,6,6-tetramethyl-piperidin-4-yl)formamide",C26H50N4O2,450.7,450.3934,O=CN(C1CC(C)(C)NC(C1)(C)C)CCCCCCN(C1CC(C)(C)NC(C1)(C)C)C=O,5.76,5.82,"InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3",UONLDZHKYCFZRW-UHFFFAOYSA-N,14419064,DTXSID9073094
440,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1860-26-0,"2-ethyl-N,N-bis(2-ethylhexyl)hexylamine",C24H51N,353.7,353.4021,CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC,-4,-3.78,"InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3",BZUDVELGTZDOIG-UHFFFAOYSA-N,102705,DTXSID40862765
441,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",28305-25-1,calcium (S)-2-hydroxypropionate,C3H6O3,90.1,90.0317,[O-]C(=O)C(O)C,0.95,0.95,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1",JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435,DTXSID10873500
442,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",96-47-9,tetrahydro-2-methylfuran,C5H10O,86.1,86.0732,CC1CCCO1,0.69,0.69,"InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",JWUJQDFVADABEY-UHFFFAOYSA-N,7301,DTXSID9030258
443,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",329039-38-5,Methyldiacetoxyisopropoxy silane,C8H16O4Si,204.3,204.0818,CC([Si](OC(=O)C)(OC(=O)C)C)C,2.68,2.68,"InChI=1S/C8H16O4Si/c1-6(2)13(5,11-7(3)9)12-8(4)10/h6H,1-5H3",XRZNTEVNIYLAFU-UHFFFAOYSA-N,139804131,-
444,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",16409-43-1,"Reaction mass of (2S-cis)-tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran and Tetrahydro-4-methyl-2-(2-methylpropen-1-yl)pyran (2R,4R) and Tetrahydro-4-methyl-2-(2-methylpropen-1-yl)pyran (2S,4S) and (2R-cis)-tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran",C10H18O,154.3,154.1358,CC1CCOC(C1)C=C(C)C,-7.49,-5.59,"InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3",CZCBTSFUTPZVKJ-UHFFFAOYSA-N,27866,DTXSID1051771
445,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",111850-26-1,"potassium disodium 4-({4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-[(E)-2-[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-1,2-dihydropyridin-3-yl]diazen-1-yl]benzene-1-sulfonate",C24H23N8O11S3Cl,731.1,730.0337,CCn1c(=O)c(N=Nc2cc(ccc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2ccc(cc2)S(=O)(=O)O)c(c(c1O)CS(=O)(=O)O)C,-5.16,-5.04,"InChI=1S/C24H23ClN8O11S3/c1-3-33-20(34)16(11-45(36,37)38)12(2)19(21(33)35)32-31-17-10-14(6-9-18(17)47(42,43)44)27-24-29-22(25)28-23(30-24)26-13-4-7-15(8-5-13)46(39,40)41/h4-10,34H,3,11H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,26,27,28,29,30)",MMQGYESPCDQKDT-UHFFFAOYSA-N,136274475,-
446,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",75980-60-8,"diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide",C22H21O2P,348.4,348.1279,Cc1cc(C)c(c(c1)C)C(=O)P(=O)(c1ccccc1)c1ccccc1,5.96,5.96,"InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3",VFHVQBAGLAREND-UHFFFAOYSA-N,166480,DTXSID4052502
447,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",268567-32-4,"Propanoic acid, 3-bis(2-methylpropoxy)phosphinothioylthio-2-methyl-",C12H25O4S2P,328.4,328.0932,CC(C(=O)O)CSP(=S)(OCC(C)C)OCC(C)C,0.73,1.69,"InChI=1S/C12H25O4PS2/c1-9(2)6-15-17(18,16-7-10(3)4)19-8-11(5)12(13)14/h9-11H,6-8H2,1-5H3,(H,13,14)",NPRQLWMILWHEDI-UHFFFAOYSA-N,57357853,DTXSID60870302
448,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",112-60-7,"3,6,9-trioxaundecane-1,11-diol",C8H18O5,194.2,194.1154,OCCOCCOCCOCCO,-1.35,-1.35,"InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2",UWHCKJMYHZGTIT-UHFFFAOYSA-N,8200,DTXSID9026922
449,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",189253-72-3,"1,3-Propanediamine, N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-",C10H25N3O,203.3,203.1998,NCCCN(CCOCCN(C)C)C,-10.43,-4.77,"InChI=1S/C10H25N3O/c1-12(2)7-9-14-10-8-13(3)6-4-5-11/h4-11H2,1-3H3",DNRUQHYIUPKPOQ-UHFFFAOYSA-N,18945537,DTXSID001019355
450,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",16881-77-9,dimethoxymethylsilane,C3H10O2Si,106.2,106.0450,COC(OC)[SiH3],-0.07,-0.07,"InChI=1S/C3H10O2Si/c1-4-3(6)5-2/h3H,1-2,6H3",XYYQWMDBQFSCPB-UHFFFAOYSA-N,71431050,-
451,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",75-89-8,"2,2,2-trifluoroethanol",C2H3OF3,100.0,100.0136,OCC(F)(F)F,0.42,0.44,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",RHQDFWAXVIIEBN-UHFFFAOYSA-N,6409,DTXSID0021751
452,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3855-32-1,"N-[3-(dimethylamino)propyl]-N,N',N'-trimethylpropane-1,3-diamine",C11H27N3,201.4,201.2205,CN(C)CCCN(C)CCCN(C)C,-8.51,-3.46,"InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3",SKCNNQDRNPQEFU-UHFFFAOYSA-N,77463,DTXSID1044564
453,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2923-16-2,potassium trifluoroacetate,C2HO2F3,114.0,113.9929,[O-]C(=O)C(F)(F)F,-2.62,-2.62,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1",DTQVDTLACAAQTR-UHFFFAOYSA-M,84468,DTXSID60162799
454,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52479-58-0,"Poly[oxy(methyl-1,2-ethanediyl)], ?,?'-(2,2-dimethyl-1,3-propanediyl)bis[?-hydroxy-",C11H24O4,220.3,220.1675,OCCCOCC(COCCCO)(C)C,-0.15,-0.15,"InChI=1S/C11H24O4/c1-11(2,9-14-7-3-5-12)10-15-8-4-6-13/h12-13H,3-10H2,1-2H3",TXQSSRQPVYENEB-UHFFFAOYSA-N,44144919,-
455,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4246-51-9,"3,3'-oxybis(ethyleneoxy)bis(propylamine)",C10H24N2O3,220.3,220.1787,NCCCOCCOCCOCCCN,-7.51,-6.43,InChI=1S/C10H24N2O3/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-12H2,JCEZOHLWDIONSP-UHFFFAOYSA-N,20239,DTXSID6044565
456,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",142068-96-0,"octasodium 2-(8-(4-chloro-6-(3-((4-chloro-6-(3,6-disulfonato-2-(1,5-disulfonatonaphthalen-2-ylazo)-1-hydroxynaphthalen-8-ylamino)-1,3,5-triazin-2-yl)aminomethyl)phenylamino)-1,3,5-triazin-2-ylamino)-3,6-disulfonato-1-hydroxynaphthalen-2-ylazo)naphthalene-1,5-disulfonate",C53H36N14O26S8Cl2,1612.3,1609.9068,Clc1nc(NCc2cccc(c2)Nc2nc(Cl)nc(n2)Nc2cc(cc3c2c(O)c(c(c3)S(=O)(=O)[O-])N=Nc2ccc3c(c2S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])S(=O)(=O)[O-],-9.61,-9.61,"InChI=1S/C53H36Cl2N14O26S8/c54-48-60-50(64-52(62-48)58-34-19-26(96(72,73)74)15-23-17-38(100(84,85)86)42(44(70)40(23)34)68-66-32-12-10-28-30(46(32)102(90,91)92)6-2-8-36(28)98(78,79)80)56-21-22-4-1-5-25(14-22)57-51-61-49(55)63-53(65-51)59-35-20-27(97(75,76)77)16-24-18-39(101(87,88)89)43(45(71)41(24)35)69-67-33-13-11-29-31(47(33)103(93,94)95)7-3-9-37(29)99(81,82)83/h1-20,70-71H,21H2,(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H2,56,58,60,62,64)(H2,57,59,61,63,65)/p-8",VADBEABZOBJDLN-UHFFFAOYSA-F,0,-
457,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",382-28-5,"2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)morpholine",C5NOF11,299.0,298.9804,FC(N1C(F)(F)C(F)(F)OC(C1(F)F)(F)F)(F)F,4.95,4.95,"InChI=1S/C5F11NO/c6-1(7)3(10,11)18-4(12,13)2(8,9)17(1)5(14,15)16",PQMAKJUXOOVROI-UHFFFAOYSA-N,67839,DTXSID7059933
458,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",9014-85-1,"2,4,7,9-Tetramethyldec-5-yne-4,7-diol, ethoxylated",C16H30O3,270.4,270.2195,OCCOC(CC(C)C)(C#CC(CC(C)C)(O)C)C,3.12,3.12,"InChI=1S/C16H30O3/c1-13(2)11-15(5,18)7-8-16(6,12-14(3)4)19-10-9-17/h13-14,17-18H,9-12H2,1-6H3",JXYFVIQBROPVIH-UHFFFAOYSA-N,6426661,-
459,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",103-50-4,dibenzyl ether,C14H14O,198.3,198.1045,O(Cc1ccccc1)Cc1ccccc1,3.57,3.57,"InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2",MHDVGSVTJDSBDK-UHFFFAOYSA-N,7657,DTXSID5025819
460,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",128-69-8,"perylene-3,4:9,10-tetracarboxylic dianhydride",C24H8O6,392.3,392.0321,O=C1OC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)OC1=O,4.17,4.17,InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H,CLYVDMAATCIVBF-UHFFFAOYSA-N,67191,DTXSID1059577
461,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",69477-29-8,"2,6-bis-(Diethanolamino)-4,8-dipiperidinopyrimido-(5,4-d)-pyrimidine, tosylat salt",C7H8O3S,172.2,172.0194,Cc1ccc(cc1)S(=O)(=O)O,-0.71,-0.71,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",JOXIMZWYDAKGHI-UHFFFAOYSA-N,6101,DTXSID0026701
462,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",112-73-2,bis(2-butoxyethyl) ether,C12H26O3,218.3,218.1882,CCCCOCCOCCOCCCC,2.68,2.68,"InChI=1S/C12H26O3/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h3-12H2,1-2H3",KZVBBTZJMSWGTK-UHFFFAOYSA-N,8210,DTXSID8025046
463,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",107-66-4,dibutyl hydrogen phosphate,C8H19O4P,210.2,210.1021,CCCCOP(=O)(OCCCC)[O-],0.01,0.01,"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)/p-1",JYFHYPJRHGVZDY-UHFFFAOYSA-M,3790919,-
464,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",928-70-1,potassium isopentyl dithiocarbonate,C6H12OS2,164.3,164.0330,CC(CCSC(=O)[S-])C,2.03,2.03,"InChI=1S/C6H12OS2/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1",XTZBKBKLVDTEAX-UHFFFAOYSA-M,0,-
465,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",74336-59-7,"3-[(4-chloro-2-nitrophenyl)azo]-2-methylpyrazolo[5,1-b]quinazolin-9(1H)-one",C17H11N6O3Cl,382.8,382.0581,Clc1ccc(c(c1)N(=O)=O)N=Nc1c(C)[nH]n2c1nc1ccccc1c2=O,2.55,2.55,"InChI=1S/C17H11ClN6O3/c1-9-15(21-20-13-7-6-10(18)8-14(13)24(26)27)16-19-12-5-3-2-4-11(12)17(25)23(16)22-9/h2-8,22H,1H3",XJYVVHWZCYUMQY-UHFFFAOYSA-N,166442,DTXSID30888434
466,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2182-55-0,(vinyloxy)cyclohexane,C8H14O,126.2,126.1045,C=COC1CCCCC1,2.43,2.43,"InChI=1S/C8H14O/c1-2-9-8-6-4-3-5-7-8/h2,8H,1,3-7H2",VGIYPVFBQRUBDD-UHFFFAOYSA-N,75129,DTXSID1074339
467,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2512-29-0,2-[(4-methyl-2-nitrophenyl)azo]-3-oxo-N-phenylbutyramide,C17H16N4O4,340.3,340.1172,Cc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1)C(=O)C,3.98,3.98,"InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)",MFYSUUPKMDJYPF-UHFFFAOYSA-N,221491,DTXSID4041735
468,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",90-30-2,N-1-naphthylaniline,C16H13N,219.3,219.1048,c1ccc(cc1)Nc1cccc2c1cccc2,4.4,4.4,"InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H",XQVWYOYUZDUNRW-UHFFFAOYSA-N,7013,DTXSID2025892
469,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",119462-56-5,"1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene",C18H16N2O4,324.3,324.1110,O=C1C=C(C(=O)N1Cc1cccc(c1)CN1C(=O)C=C(C1=O)C)C,1.44,1.44,"InChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-8H,9-10H2,1-2H3",MIIBUHIQXLFJFP-UHFFFAOYSA-N,11587850,DTXSID0073081
470,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6600-31-3,"3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane",C19H28O4,320.4,320.1988,C1=CCC(CC1)C1OCC2(CO1)COC(OC2)C1CCC=CC1,3.42,3.42,"InChI=1S/C19H28O4/c1-3-7-15(8-4-1)17-20-11-19(12-21-17)13-22-18(23-14-19)16-9-5-2-6-10-16/h1-3,5,15-18H,4,6-14H2",WKTJXDHLMJKSGI-UHFFFAOYSA-N,98143,DTXSID9052343
471,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",92484-48-5,sodium 3-(2H-benzotriazol-2-yl)-5-sec-butyl-4-hydroxybenzenesulfonate,C16H19N3O4S,349.4,349.1096,CCC(c1cc(cc(c1O)n1[nH]c2c([nH]1)cccc2)S(=O)(=O)[O-])C,0.13,0.83,"InChI=1S/C16H19N3O4S/c1-3-10(2)12-8-11(24(21,22)23)9-15(16(12)20)19-17-13-6-4-5-7-14(13)18-19/h4-10,17-18,20H,3H2,1-2H3,(H,21,22,23)/p-1",BEFLLGZSRXDLMY-UHFFFAOYSA-M,0,-
472,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",63843-89-0,"bis(1,2,2,6,6-pentamethyl-4-piperidyl) [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butylmalonate",C42H72N2O5,685.0,684.5441,CCCCC(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,2.6,4.94,"InChI=1S/C42H72N2O5/c1-18-19-20-42(34(46)48-29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3",FLPKSBDJMLUTEX-UHFFFAOYSA-N,93348,DTXSID1070014
473,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",124605-82-9,"tetra-sodium/lithium 4,4'-bis-(8-amino-3,6-disulfonato-1-naphthol-2-ylazo)-3-methylazobenzene",C33H26N8O14S4,886.9,886.0451,Cc1cc(ccc1N=Nc1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-],-3.5,-3.36,"InChI=1S/C33H26N8O14S4/c1-15-8-20(38-41-31-27(59(53,54)55)12-17-10-22(57(47,48)49)14-24(35)29(17)33(31)43)6-7-25(15)39-36-18-2-4-19(5-3-18)37-40-30-26(58(50,51)52)11-16-9-21(56(44,45)46)13-23(34)28(16)32(30)42/h2-14,42-43H,34-35H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/p-4",QQCZNBLOTYPEMA-UHFFFAOYSA-J,0,-
474,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",63469-23-8,"1,1'-[[3-(dimethylamino)propyl]imino]bispropan-2-ol",C11H26N2O2,218.3,218.1994,CN(CCCN(CC(O)C)CC(O)C)C,-6.82,-2.65,"InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3",FFCUXTGIVGMUKC-UHFFFAOYSA-N,112683,DTXSID00867014
475,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",54686-97-4,"1-(2,6-bis(4-tolyl)-1,3-dioxano(5,4-d)-1,3-dioxan-4-yl)ethane-1,2-diol",C22H26O6,386.4,386.1729,OCC(C1(O)C(c2ccc(cc2)C)C2(C1(O)C(C2O)c1ccc(cc1)C)O)O,0.12,0.13,"InChI=1S/C22H26O6/c1-12-3-7-14(8-4-12)17-19(25)21(27)18(15-9-5-13(2)6-10-15)20(26,16(24)11-23)22(17,21)28/h3-10,16-19,23-28H,11H2,1-2H3",MJPRYKBMEQUDDW-UHFFFAOYSA-N,21871876,-
476,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",65212-76-2,"disodium 4,5-dichloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulphonatophenyl)-1H-pyrazol-4-yl]azo]benzenesulphonate",C16H12N4O7S2Cl2,507.3,505.9525,CC1=NN(C(=O)C1N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])Cl)c1cccc(c1)S(=O)(=O)[O-],-1.57,-1.57,"InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/p-2",UOJXCGAWGJWRNV-UHFFFAOYSA-L,140662233,-
477,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",111687-36-6,ammonium iron(III) trimethylenediaminetetraacetate hemihydrate,C11H18N2O8,306.3,306.1063,[O-]C(=O)CN(CC(=O)[O-])CCCN(CC(=O)[O-])CC(=O)[O-],-15.92,-14.71,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p-4",DMQQXDPCRUGSQB-UHFFFAOYSA-J,18980882,-
478,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5809-08-5,"1,1,3,3-tetramethylbutyl hydroperoxide",C8H18O2,146.2,146.1307,OOC(CC(C)(C)C)(C)C,2.53,2.54,"InChI=1S/C8H18O2/c1-7(2,3)6-8(4,5)10-9/h9H,6H2,1-5H3",MIRQGKQPLPBZQM-UHFFFAOYSA-N,79877,DTXSID3064011
479,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7526-26-3,diphenyl methylphosphonate,C13H13O3P,248.2,248.0602,CP(=O)(Oc1ccccc1)Oc1ccccc1,3.19,3.19,"InChI=1S/C13H13O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h2-11H,1H3",HPUPGAFDTWIMBR-UHFFFAOYSA-N,82027,DTXSID2064731
480,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",75234-41-2,"trisodium bis[2-[[2,4-dihydroxy-3-[(2-methyl-4-sulphophenyl)azo]phenyl]azo]benzoato(3-)]chromate(3-)",C40H29N8O14S2Cr,961.8,456.0740,O=C1O[Cr]234(OC(=O)c5c([N]4=Nc4c(O2)c(N=Nc2ccc(cc2C)S(=O)(=O)[O-])c(cc4)O)cccc5)Oc2c(N=[N]3c3c1cccc3)ccc(c2N=Nc1ccc(cc1C)S(=O)(=O)[O-])O, ,,"InChI=1S/2C20H16N4O7S.Cr/c2*1-11-10-12(32(29,30)31)6-7-14(11)21-24-18-17(25)9-8-16(19(18)26)23-22-15-5-3-2-4-13(15)20(27)28;/h2*2-10,25-26H,1H3,(H,27,28)(H,29,30,31);/q;;+4/p-6/b2*23-22+,24-21?;",BENRNDMZGVEEBQ-UBXPPTBISA-H,0,-
481,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",23847-08-7,"1,1'-dithiobis[hexahydro-2H-azepin-2-one]",C12H20N2O2S2,288.4,288.0966,O=C1CCCCCN1SSN1CCCCCC1=O,2.25,2.25,InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2,LGBYJXBCVZKJBL-UHFFFAOYSA-N,90282,DTXSID1044481
482,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4090-51-1,"2,2'-oxybis[5,5-dimethyl-1,3,2-dioxaphosphorinane] 2,2'-disulphide",C10H20O5S2P2,346.3,346.0227,CC1(C)COP(=S)(OC1)OP1(=S)OCC(CO1)(C)C,3.57,3.57,"InChI=1S/C10H20O5P2S2/c1-9(2)5-11-16(18,12-6-9)15-17(19)13-7-10(3,4)8-14-17/h5-8H2,1-4H3",GAUFKBQSTGCCOC-UHFFFAOYSA-N,77714,DTXSID4063290
483,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12237-62-6,"ferrate(4-), hexakis(cyano-C)-, methylated 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]benzenamine copper(2+) salts",CHN,27.0,27.0109,[C-]#N,-0.35,-0.34,InChI=1S/CN/c1-2/q-1,XFXPMWWXUTWYJX-UHFFFAOYSA-N,5975,DTXSID6023991
484,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",813-93-4,bismuth citrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
485,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",118-75-2,tetrachloro-p-benzoquinone,C6O2Cl4,245.9,243.8652,ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,2.58,2.58,InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11,UGNWTBMOAKPKBL-UHFFFAOYSA-N,8371,DTXSID2020266
486,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",373-02-4,nickel di(acetate),C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
487,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",383-63-1,ethyl trifluoroacetate,C4H5O2F3,142.1,142.0242,CCOC(=O)C(F)(F)F,1.41,1.41,"InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3",STSCVKRWJPWALQ-UHFFFAOYSA-N,9794,DTXSID8041959
488,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4156-21-2,"sodium p-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulphonate",C9H6N4O3SCl2,321.1,319.9538,Clc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Cl,0.58,0.6,"InChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,16,17,18)(H,12,13,14,15)/p-1",JDBGDMZILOWAHV-UHFFFAOYSA-M,0,-
489,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4065-45-6,sulisobenzone,C14H12O6S,308.3,308.0355,COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1,-1.58,-0.52,"InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)",CXVGEDCSTKKODG-UHFFFAOYSA-N,19988,DTXSID2042436
490,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",62435-71-6,2-(ethoxymethyl)oxolane,C7H14O2,130.2,130.0994,CCOCC1CCCO1,0.9,0.9,"InChI=1S/C7H14O2/c1-2-8-6-7-4-3-5-9-7/h7H,2-6H2,1H3",VUFKMYLDDDNUJS-UHFFFAOYSA-N,98256,DTXSID00886169
491,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17958-73-5,"disodium 4,4'-bis[[4-anilino-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",C36H36N12O8S2,828.9,828.2221,OCCNc1nc(nc(n1)Nc1ccccc1)Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])Nc1nc(NCCO)nc(n1)Nc1ccccc1,-0.39,1.06,"InChI=1S/C36H36N12O8S2/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/p-2",UCYJMVLISUTARN-UHFFFAOYSA-L,0,-
492,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67859-51-2,"diammonium [[N,N'-ethylenebis[N-(carboxylatomethyl)glycinato]](4-)-N,N',O,O',ON,ON']zincate(2-)",C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
493,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",97042-18-7,4-[4-(prop-2-en-1-yloxy)benzenesulfonyl]phenol,C15H14O4S,290.3,290.0613,CC(=C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,1.13,2.84,"InChI=1S/C15H14O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-10,16H,1H2,2H3",AOJRCFAKFJWOCL-UHFFFAOYSA-N,22935812,DTXSID10629100
494,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",28654-73-1,"[N,N,N',N',N'',N''-hexaethyl-29H,31H-phthalocyaninetrimethylaminato(2-)-N29,N30,N31,N32]copper",C47H68N11Cu,850.7,769.4329,CCN(C[N]1=C2C3CCCCC3C3N2[Cu]24N5C1c1ccccc1C5[N](=C1N2C(N=c2n4c(=[N]3CN(CC)CC)c3c2cccc3)C2C1CCCC2)CN(CC)CC)CC, ,,"InChI=1S/C47H68N11.Cu/c1-7-53(8-2)29-56-42-34-23-15-13-21-32(34)40(49-42)48-41-33-22-14-16-24-35(33)43(50-41)57(30-54(9-3)10-4)45-37-26-18-20-28-39(37)47(52-45)58(31-55(11-5)12-6)46-38-27-19-17-25-36(38)44(56)51-46;/h13,15,18,20-21,23,26,28,33,35-36,38,41,44-45,47H,7-12,14,16-17,19,22,24-25,27,29-31H2,1-6H3;/q-4;+4/b56-42-,57-43-,58-46-;",CYZMEUYVWIRXBS-UFPQLBMSSA-N,0,-
495,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",632-79-1,tetrabromophthalic anhydride,C8O3Br4,463.7,459.6581,O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,4.5,4.5,InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11,QHWKHLYUUZGSCW-UHFFFAOYSA-N,12443,DTXSID6026084
496,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",24279-39-8,"2,6-dichloro-4-trifluoromethylaniline",C7H4NF3Cl2,230.0,228.9673,Nc1c(Cl)cc(cc1Cl)C(F)(F)F,3.23,3.23,"InChI=1S/C7H4Cl2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2",ITNMAZSPBLRJLU-UHFFFAOYSA-N,141094,DTXSID30179011
497,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5655-61-8,L-born-2-yl acetate,C12H20O2,196.3,196.1463,CC(=O)OC1CC2C(C1(C)CC2)(C)C,2.43,2.43,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3",KGEKLUUHTZCSIP-UHFFFAOYSA-N,6448,DTXSID80859098
498,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7365-45-9,4-(2-hydroxyethyl)piperazin-1-ylethanesulphonic acid ,C8H18N2O4S,238.3,238.0987,OCC[N+]1CCN(CC1)C(S(=O)(=O)[O-])C,-2.47,-2.47,"InChI=1S/C8H18N2O4S/c1-8(15(12,13)14)10-4-2-9(3-5-10)6-7-11/h8,11H,2-7H2,1H3,(H,12,13,14)/q+1/p-1",UFLXAYUGJBBJKV-UHFFFAOYSA-M,0,-
499,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",99-57-0,2-amino-4-nitrophenol,C6H6N2O3,154.1,154.0378,O=N(=O)c1ccc(c(c1)N)O,-1.11,0.61,"InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2",VLZVIIYRNMWPSN-UHFFFAOYSA-N,3613389,DTXSID6020062
500,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",34274-28-7,"[nitrilotris(methylene)]trisphosphonic acid, ammonium salt",C3H6NO9P3,293.0,292.9255,OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O,-15.37,-10.35,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",YDONNITUKPKTIG-UHFFFAOYSA-N,16698,DTXSID2027624
501,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",29736-75-2,"2,5,7,10,11,14-hexaoxa-1,6-distibabicyclo[4.4.4]tetradecane",C6H12O6Sb2,423.7,421.8710,C1CO[Sb]2OCCO[Sb](O1)OCCO2,0.63,0.63,InChI=1S/3C2H4O2.2Sb/c3*3-1-2-4;;/h3*1-2H2;;/q3*-2;2*+3,JEPVJCOLPSALKN-UHFFFAOYSA-N,16684206,DTXSID9044906
502,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",84057-80-7,zirconium propionate,C3H6O2,74.1,74.0368,[O-]C(=O)CC,-3.04,-2.2,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1",XBDQKXXYIPTUBI-UHFFFAOYSA-M,104745,DTXSID90222279
503,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67151-63-7,1-[bis[3-(dimethylamino)propyl]amino]propan-2-ol,C13H31N3O,245.4,245.2467,CC(CN(CCCN(C)C)CCCN(C)C)O,-8.69,-3.73,"InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3",NWDRKFORNVPWLY-UHFFFAOYSA-N,106705,DTXSID2044975
504,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6362-79-4,sodium hydrogen-5-sulphoisophthalate,C8H6O7S,246.2,245.9834,OC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)O,-8.96,-8.45,"InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/p-1",CARJPEPCULYFFP-UHFFFAOYSA-M,5086466,-
505,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",37441-29-5,"5-amino-2,4,6-triiodo-1,3-benzenedicarbonyldichloride",C8H2NO2Cl2I3,595.7,594.6597,ClC(=O)c1c(I)c(C(=O)Cl)c(c(c1I)N)I,4.31,4.31,InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2,FBJVWRITWDYUAC-UHFFFAOYSA-N,9894858,DTXSID20190891
506,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",33329-35-0,"N,N-bis[3-(dimethylamino)propyl]-N',N'-dimethylpropane-1,3-diamine",C15H36N4,272.5,272.2940,CN(CCCN(CCCN(C)C)CCCN(C)C)C,-10.61,-5.23,"InChI=1S/C15H36N4/c1-16(2)10-7-13-19(14-8-11-17(3)4)15-9-12-18(5)6/h7-15H2,1-6H3",DTKANQSCBACEPK-UHFFFAOYSA-N,118456,DTXSID5052703
507,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",66034-17-1,"Diphosphoric acid, compd. with piperazine",C4H10N2,86.1,86.0844,[N+]1CC[N+]CC1,-3.37,-3.37,InChI=1S/C4H8N2/c1-2-6-4-3-5-1/h1-4H2/q+2,HMOYHMYGBZUBDS-UHFFFAOYSA-N,0,-
508,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52636-67-6,morpholinium sulphamate,C4H9NO,87.1,87.0684,C1COCC[N+]1,-1.73,-1.73,InChI=1S/C4H8NO/c1-3-6-4-2-5-1/h1-4H2/q+1,GEKHSCVJNGXUFY-UHFFFAOYSA-N,53406102,-
509,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",121776-33-8,"2,2-Dichloro-1-[5-(2-furyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone",C11H13NO3Cl2,278.1,277.0273,O=C(N1CC(OC1(C)C)c1ccco1)C(Cl)Cl,1.91,1.91,"InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3",MCNOFYBITGAAGM-UHFFFAOYSA-N,86187,DTXSID4041999
510,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",10508-09-5,di-tert-pentyl peroxide,C10H22O2,174.3,174.1620,CCC(OOC(CC)(C)C)(C)C,3.46,3.46,"InChI=1S/C10H22O2/c1-7-9(3,4)11-12-10(5,6)8-2/h7-8H2,1-6H3",JJRDRFZYKKFYMO-UHFFFAOYSA-N,25320,DTXSID9051533
511,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1194-65-6,dichlobenil,C7H3NCl2,172.0,170.9643,N#Cc1c(Cl)cccc1Cl,3.04,3.04,InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,YOYAIZYFCNQIRF-UHFFFAOYSA-N,3031,DTXSID5032365
512,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",69011-06-9,[phthalato(2-)]dioxotrilead,C8H6O4,166.1,166.0266,[O-]C(=O)c1ccccc1C(=O)[O-],-5.73,-4.21,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2",XNGIFLGASWRNHJ-UHFFFAOYSA-L,181977,DTXSID10185812
513,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",36788-39-3,"7-[2-(2-hydroxymethylethoxy)methylethoxy]tetramethyl-3,6,8,11-tetraoxa-7-phosphatridecane-1,13-diol",C18H39O9P,430.5,430.2332,OCCCOCCCOP(OCCOC(C(O)(C)C)(C)C)OCCOCCO,-0.73,-0.73,"InChI=1S/C18H39O9P/c1-17(2,21)18(3,4)24-14-16-27-28(26-15-13-23-12-8-20)25-11-6-10-22-9-5-7-19/h19-21H,5-16H2,1-4H3",LOBJIZCSAOEONV-UHFFFAOYSA-N,21124827,-
514,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",102-08-9,"1,3-diphenyl-2-thiourea",C13H12N2S,228.3,228.0721,S=C(Nc1ccccc1)Nc1ccccc1,4.01,4.01,"InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)",FCSHMCFRCYZTRQ-UHFFFAOYSA-N,700999,DTXSID4026139
515,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3047-32-3,3-ethyloxetane-3-methanol,C6H12O2,116.2,116.0837,CCC1(CO)COC1,0.15,0.15,"InChI=1S/C6H12O2/c1-2-6(3-7)4-8-5-6/h7H,2-5H2,1H3",UNMJLQGKEDTEKJ-UHFFFAOYSA-N,76444,DTXSID8062812
516,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",90529-77-4,"1,2,3-Propanetriol, glycidyl ethers",C12H20O6,260.3,260.1260,O(CC1OC1)CC(COCC1OC1)OCC1OC1,-0.39,-0.39,"InChI=1S/C12H20O6/c1(13-3-10-5-16-10)9(15-7-12-8-18-12)2-14-4-11-6-17-11/h9-12H,1-8H2",SYEWHONLFGZGLK-UHFFFAOYSA-N,25795,DTXSID00884584
517,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",345-92-6,bis(4-fluorophenyl) ketone,C13H8OF2,218.2,218.0543,O=C(c1ccc(cc1)F)c1ccc(cc1)F,3.72,3.72,InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,LSQARZALBDFYQZ-UHFFFAOYSA-N,9582,DTXSID30188062
518,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",97-77-8,disulfiram,C10H20N2S4,296.5,296.0509,CCN(C(=S)SSC(=S)N(CC)CC)CC,4.16,4.16,"InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3",AUZONCFQVSMFAP-UHFFFAOYSA-N,3117,DTXSID1021322
519,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",21829-50-5,tris[(2-hydroxyethyl)ammonium] citrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
520,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7005-47-2,2-(dimethylamino)-2-methylpropan-1-ol,C6H15NO,117.2,117.1154,OCC(N(C)C)(C)C,-3.3,-1.88,"InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3",XRIBIDPMFSLGFS-UHFFFAOYSA-N,23435,DTXSID6044721
521,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67989-88-2,"diammonium [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']cuprate(2-)",C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
522,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2814-77-9,1-[(2-chloro-4-nitrophenyl)azo]-2-naphthol,C16H10N3O3Cl,327.7,327.0411,Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N(=O)=O,5.59,5.61,"InChI=1S/C16H10ClN3O3/c17-13-9-11(20(22)23)6-7-14(13)18-19-16-12-4-2-1-3-10(12)5-8-15(16)21/h1-9,21H",XLTMWFMRJZDFFD-UHFFFAOYSA-N,17778,DTXSID7044637
523,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",110-87-2,"3,4-dihydro-2H-pyran",C5H8O,84.1,84.0575,O1CCC=CC1,0.77,0.77,"InChI=1S/C5H8O/c1-2-4-6-5-3-1/h1-2H,3-5H2",MUGSKSNNEORSJG-UHFFFAOYSA-N,520540,DTXSID10953679
524,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",156653-67-7,"disodium 2-[2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]-4-{[4-chloro-6-({4-[2-(sulfooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate",C26H26N9O12S3Cl,788.2,787.0552,CCn1c(O)c(N=Nc2cc(ccc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)CCOS(=O)(=O)O)nc(n2)Cl)c(c(c1=O)C(=O)N)C,-6.13,-5.25,"InChI=1S/C26H26ClN9O12S3/c1-3-36-22(38)19(21(28)37)13(2)20(23(36)39)35-34-17-12-15(6-9-18(17)50(42,43)44)30-26-32-24(27)31-25(33-26)29-14-4-7-16(8-5-14)49(40,41)11-10-48-51(45,46)47/h4-9,12,39H,3,10-11H2,1-2H3,(H2,28,37)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)/p-1",GLLQSVYAOVHXFL-UHFFFAOYSA-M,0,-
525,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",121-69-7,"N,N-dimethylaniline",C8H11N,121.2,121.0891,CN(c1ccccc1)C,1.02,2.08,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",JLTDJTHDQAWBAV-UHFFFAOYSA-N,949,DTXSID2020507
526,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",25376-45-8,diaminotoluene,C7H10N2,122.2,122.0844,Nc1ccc(c(c1)C)N,-1.29,0.79,"InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3",OBCSAIDCZQSFQH-UHFFFAOYSA-N,7252,DTXSID6029123
527,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3558-60-9,(2-methoxyethyl)benzene,C9H12O,136.2,136.0888,COCCc1ccccc1,2.14,2.14,"InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",CQLYXIUHVFRXLT-UHFFFAOYSA-N,19089,DTXSID1052032
528,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",65520-46-9,bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate,C26H50O10,522.7,522.3404,CCCCOCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCOCCCC,3.15,3.15,"InChI=1S/C26H50O10/c1-3-5-11-29-13-15-31-17-19-33-21-23-35-25(27)9-7-8-10-26(28)36-24-22-34-20-18-32-16-14-30-12-6-4-2/h3-24H2,1-2H3",NRUKYANAWUDQNY-UHFFFAOYSA-N,103409,DTXSID4070326
529,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",129009-88-7,"disodium 6-(4,6-dichloro-1,3,5-triazin-2-ylamino)-1-hydroxy-2-(4-(2-(sulfonatooxy)ethylsulfonyl)phenylazo)naphthalene-3-sulfonate",C21H16N6O10S3Cl2,679.5,677.9467,Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)[O-])nc(n1)Cl,-0.35,-0.33,"InChI=1S/C21H16Cl2N6O10S3/c22-19-25-20(23)27-21(26-19)24-13-3-6-15-11(9-13)10-16(41(33,34)35)17(18(15)30)29-28-12-1-4-14(5-2-12)40(31,32)8-7-39-42(36,37)38/h1-6,9-10,30H,7-8H2,(H,33,34,35)(H,36,37,38)(H,24,25,26,27)/p-1",BJJRJZZIYBKBTE-UHFFFAOYSA-M,0,-
530,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",65140-91-2,"calcium diethyl bis[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate]",C17H29O4P,328.4,328.1803,CCOP(=O)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)[O-],1.96,2.04,"InChI=1S/C17H29O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-10,18H,8,11H2,1-7H3,(H,19,20)/p-1",WBSRIXCTCFFHEF-UHFFFAOYSA-M,21039826,-
531,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1024700-50-2,"3-(methacryloylamino)-N,N-dimethylpropan-1-aminium 4-(C10-13-sec-alkyl)benzenesulfonate",C17H28O3S,312.5,312.1759,CCCCCCCCCCCc1ccc(cc1)S(=O)(=O)[O-],3.74,3.74,"InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)/p-1",UCDCOJNNUVYFKJ-UHFFFAOYSA-M,12085571,-
532,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1999-85-5,"a,a,a',a'-tetramethyl-m-xylene-a,a'-diol",C12H18O2,194.3,194.1307,CC(c1cccc(c1)C(O)(C)C)(O)C,1.83,1.83,"InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3",UGPWRRVOLLMHSC-UHFFFAOYSA-N,74816,DTXSID80883535
533,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",27138-01-8,"a,a,a',a'-tetramethylxylene-a,a-diol",C12H18O2,194.3,194.1307,CC(c1cccc(c1)C(O)(C)C)(O)C,1.83,1.83,"InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3",UGPWRRVOLLMHSC-UHFFFAOYSA-N,74816,DTXSID80883535
534,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13676-54-5,"1,1'-(methylenedi-p-phenylene)bismaleimide",C21H14N2O4,358.4,358.0954,O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,2.61,2.61,"InChI=1S/C21H14N2O4/c24-18-9-10-19(25)22(18)16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-20(26)11-12-21(23)27/h1-12H,13H2",XQUPVDVFXZDTLT-UHFFFAOYSA-N,83648,DTXSID8044381
535,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",546-46-3,trizinc dicitrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
536,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2580-78-1,"2-(3-(4-amino-9,10-dihydro-3-sulpho-9,10-dioxoanthracen-4-yl)aminobenzenesulphonyl)vinyl) disodium sulphate",C22H18N2O11S3,582.6,582.0073,Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)[O-],-1.74,-1.73,"InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)/p-2",VGPIJNLQDSYRBZ-UHFFFAOYSA-L,7156940,-
537,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3069-40-7,trimethoxyoctylsilane,C11H26O3Si,234.4,234.1651,[Si]CCCCCCCC(OC)(OC)OC,2.67,2.67,"InChI=1S/C11H23O3Si/c1-12-11(13-2,14-3)9-7-5-4-6-8-10-15/h4-10H2,1-3H3",NUUOPJJITUQEMZ-UHFFFAOYSA-N,53400353,-
538,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",112-36-7,bis(2-ethoxyethyl) ether,C8H18O3,162.2,162.1256,CCOCCOCCOCC,0.74,0.74,"InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3",RRQYJINTUHWNHW-UHFFFAOYSA-N,8179,DTXSID3025047
539,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",99-63-8,isophthaloyl dichloride,C8H4O2Cl2,203.0,201.9588,ClC(=O)c1cccc(c1)C(=O)Cl,2.36,2.36,InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,FDQSRULYDNDXQB-UHFFFAOYSA-N,7451,DTXSID3026641
540,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",101-20-2,triclocarban,C13H9N2OCl3,315.6,313.9780,O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,4.92,4.93,"InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)",ICUTUKXCWQYESQ-UHFFFAOYSA-N,7547,DTXSID4026214
541,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",31127-80-7,"5-acetylamino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenecarboxamide",C16H20N3O7I3,747.1,746.8436,OCC(CNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)NC(=O)C)I)O,-0.51,-0.49,"InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)",BHCBLTRDEYPMFZ-UHFFFAOYSA-N,11115326,-
542,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",112-33-4,2-[2-(3-aminopropoxy)ethoxy]ethanol,C7H17NO3,163.2,163.1208,NCCCOCCOCCO,-4.38,-3.84,"InChI=1S/C7H17NO3/c8-2-1-4-10-6-7-11-5-3-9/h9H,1-8H2",DCZMLYRQHBZWLZ-UHFFFAOYSA-N,66985,DTXSID9059418
543,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6428-31-5,"disodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)azo]phenyl]azo]-5-hydroxynaphthalene-2,7-disulphonate",C34H29N13O7S2,795.8,795.1754,[O-]S(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)[O-],1.25,1.76,"InChI=1S/C34H29N13O7S2/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38/h1-16,48H,35-39H2,(H,49,50,51)(H,52,53,54)/p-2",YILRCDLYJGTFTH-UHFFFAOYSA-L,135525778,-
544,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",41198-08-7,O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate,C11H15O3SPClBr,373.6,371.9351,CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC,4.88,4.88,"InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3",QYMMJNLHFKGANY-UHFFFAOYSA-N,38779,DTXSID3032464
545,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",109-13-7,tert-butyl peroxyisobutyrate,C8H16O3,160.2,160.1099,O=C(C(C)C)OOC(C)(C)C,2.37,2.37,"InChI=1S/C8H16O3/c1-6(2)7(9)10-11-8(3,4)5/h6H,1-5H3",PFBLRDXPNUJYJM-UHFFFAOYSA-N,61023,DTXSID1059363
546,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",14402-88-1,"disodium [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']magnesate(2-)",C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
547,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17351-75-6,"1,4-bis[(vinyloxy)methyl]cyclohexane",C12H20O2,196.3,196.1463,C=COCC1CCC(CC1)COC=C,2.82,2.82,"InChI=1S/C12H20O2/c1-3-13-9-11-5-7-12(8-6-11)10-14-4-2/h3-4,11-12H,1-2,5-10H2",DQNSRQYYCSXZDF-UHFFFAOYSA-N,3437285,DTXSID0044604
548,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68227-33-8,"2,5,8,11-tetramethyldodec-6-yne-5,8-diol",C16H30O2,254.4,254.2246,CC(CCC(C#CC(CCC(C)C)(O)C)(O)C)C,4.06,4.06,"InChI=1S/C16H30O2/c1-13(2)7-9-15(5,17)11-12-16(6,18)10-8-14(3)4/h13-14,17-18H,7-10H2,1-6H3",RHRRUYIZUBAQTQ-UHFFFAOYSA-N,109234,DTXSID1052402
549,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",34335-10-9,"Phosphonic acid, P-phenyl-, zinc salt ",C6H7O3P,158.1,158.0133,[O-]P(=O)(c1ccccc1)[O-],-3.93,-2.23,"InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2",QLZHNIAADXEJJP-UHFFFAOYSA-L,5194779,-
550,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",10595-49-0,methyl trimethyl-3-[(1-oxododecyl)amino]propylammonium sulphate,CH4O4S,112.1,111.9830,COS(=O)(=O)[O-],-2.84,-2.84,"InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1",JZMJDSHXVKJFKW-UHFFFAOYSA-M,4694097,DTXSID3043732
551,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",84434-11-7,"ethyl phenyl(2,4,6-trimethylbenzoyl)phosphinate",C18H21O3P,316.3,316.1228,CCOP(=O)(C(=O)c1c(C)cc(cc1C)C)c1ccccc1,4.89,4.89,"InChI=1S/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3",ZMDDERVSCYEKPQ-UHFFFAOYSA-N,16205480,DTXSID40868808
552,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",111-18-2,"N,N,N',N'-tetramethylhexamethylenediamine",C10H24N2,172.3,172.1939,CN(CCCCCCN(C)C)C,-5.32,-2.86,"InChI=1S/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3",TXXWBTOATXBWDR-UHFFFAOYSA-N,8097,DTXSID5033701
553,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",81-07-2,"1,2-benzisothiazol-3(2H)-one 1,1-dioxide",C7H5NO3S,183.2,182.9990,O=C1NS(=O)(=O)c2c1cccc2,-0.49,-0.49,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",CVHZOJJKTDOEJC-UHFFFAOYSA-N,5143,DTXSID5021251
554,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15790-07-5,"aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex",C16H12N2O7S2,408.4,408.0086,[O-]c1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-],-1.33,-1.33,"InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/p-3",KEYWXKLGZZGHMT-UHFFFAOYSA-K,24848328,-
555,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",25956-17-6,disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate,C18H16N2O8S2,452.5,452.0348,COc1cc(c(cc1N/N=C/1\C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-],-7.44,-6.63,"InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)/p-2/b20-18-",SNPXTALWZJMVRO-ZZEZOPTASA-L,0,-
556,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",212652-59-0,"trisodium 3-amino-4-[4-[4-(2-(2-ethenylsulfonylethoxy)ethylamino)-6-fluoro-1,3,5-triazine-2-ylamino]-2-sulfophenylazo]-5-hydroxynaphthalene-2,7-disulfonate",C25H25N8O13FS4,792.8,792.0408,C=CS(=O)(=O)CCOCCNc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])NNC2=C3C(=O)C=C(C=C3C=C(C2=N)S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)F,1.22,3.38,"InChI=1S/C25H25FN8O13S4/c1-2-48(36,37)8-7-47-6-5-28-24-30-23(26)31-25(32-24)29-14-3-4-16(18(11-14)50(41,42)43)33-34-22-20-13(10-19(21(22)27)51(44,45)46)9-15(12-17(20)35)49(38,39)40/h2-4,9-12,27,33-34H,1,5-8H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,28,29,30,31,32)/p-3",NIDITTKJTHLZEP-UHFFFAOYSA-K,0,-
557,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",88-27-7,"2,6-di-tert-butyl-a-dimethylamino-p-cresol",C17H29NO,263.4,263.2249,CN(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C,1.13,2.59,"InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3",VMZVBRIIHDRYGK-UHFFFAOYSA-N,66609,DTXSID0044997
558,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",99-97-8,"N,N-dimethyl-p-toluidine",C9H13N,135.2,135.1048,Cc1ccc(cc1)N(C)C,-19.9,-18.1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",GYVGXEWAOAAJEU-UHFFFAOYSA-N,7471,DTXSID0021832
559,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7216-95-7,"Glycine, N,N-bis(2-(bis(carboxymethyl)amino)ethyl)-, potassium salt (1:5)",C14H23N3O10,393.3,393.1383,[O-]C(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,3.57,3.57,"InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-1",QPCDCPDFJACHGM-UHFFFAOYSA-M,6857477,-
560,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",33704-61-9,"1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-4H-inden-4-one",C14H22O,206.3,206.1671,O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,-2.73,-1.59,"InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3",MIZGSAALSYARKU-UHFFFAOYSA-N,92292,DTXSID8047399
561,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2123-24-2,"hexahydro-2H-azepin-2-one, sodium salt",C6H13NO,115.2,115.0997,[O-]C1CCCCCN1,0.57,0.58,"InChI=1S/C6H12NO/c8-6-4-2-1-3-5-7-6/h6-7H,1-5H2/q-1",AEYTXRDJTGYDIL-UHFFFAOYSA-N,0,-
562,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13752-51-7,4-[(morpholinothio)thioxomethyl]morpholine,C9H16N2O2S2,248.4,248.0653,S=C(N1CCOCC1)SN1CCOCC1,4.47,4.47,InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2,HOEFWOBLOGZQIQ-UHFFFAOYSA-N,83700,DTXSID5021095
563,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",353-42-4,dimethyl ether--boron trifluoride,C2H6OF3B,113.9,114.0464,C[O](=[B](F)(F)F)C,,,"InChI=1S/C2H6BF3O/c1-7(2)3(4,5)6/h1-2H3",FOWZWMGLMYVYDH-UHFFFAOYSA-N,2724165,DTXSID60893071
564,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",91-97-4,"3,3'-dimethylbiphenyl-4,4'-diyl diisocyanate",C16H12N2O2,264.3,264.0899,O=C=Nc1ccc(cc1C)c1ccc(c(c1)C)N=C=O,2.21,2.21,"InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3",ICLCCFKUSALICQ-UHFFFAOYSA-N,7072,DTXSID7041463
565,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",51240-95-0,"1,1,3,3-tetramethylbutyl peroxyneodecanoate",C18H36O3,300.5,300.2664,CCCCCCCCCC(=O)OOC(CC(C)(C)C)(C)C,-1.74,0.73,"InChI=1S/C18H36O3/c1-7-8-9-10-11-12-13-14-16(19)20-21-18(5,6)15-17(2,3)4/h7-15H2,1-6H3",YXAUCFKZAYHVNJ-UHFFFAOYSA-N,87225207,-
566,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2052-25-7,"sodium 3-[(1,5-dihydroxy-2-naphthyl)azo]-4-hydroxybenzenesulphonate",C16H12N2O6S,360.3,360.0416,Oc1ccc(cc1N=Nc1ccc2c(c1O)cccc2O)S(=O)(=O)[O-],3.65,3.65,"InChI=1S/C16H12N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/h1-8,19-21H,(H,22,23,24)/p-1",HETKNRGJVSOOEF-UHFFFAOYSA-M,4228976,-
567,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",727678-39-9,"2-[2-(3-butoxypropyl)-1,1-dioxo-1,2,4-benzothiadiazin-3-yl]-5'-tert-butyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2'-[(2-ethylhexyl)thio]acetanilide",C39H56N4O7S2,757.0,756.3590,CCCCOCCCN1C(=Nc2c(S1(=O)=O)cccc2)C(N1C(=O)OC(C1=O)(C)C)C(=O)Nc1cc(ccc1SCC(CCCC)CC)C(C)(C)C,1.52,1.52,"InChI=1S/C39H56N4O7S2/c1-9-12-17-27(11-3)26-51-31-21-20-28(38(4,5)6)25-30(31)41-35(44)33(43-36(45)39(7,8)50-37(43)46)34-40-29-18-14-15-19-32(29)52(47,48)42(34)22-16-24-49-23-13-10-2/h14-15,18-21,25,27,33H,9-13,16-17,22-24,26H2,1-8H3,(H,41,44)",SSRJGKMKYHSHRV-UHFFFAOYSA-N,20778516,-
568,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",39670-09-2,2-[2-(2-ethoxyethoxy)ethoxy]ethyl methacrylate,C12H22O5,246.3,246.1467,CCOCCOCCOCCOC(=O)C(=C)C,-1.5,-1.02,"InChI=1S/C12H22O5/c1-4-14-5-6-15-7-8-16-9-10-17-12(13)11(2)3/h2,4-10H2,1,3H3",RBFPEAGEJJSYCX-UHFFFAOYSA-N,162388,DTXSID70865966
569,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",957787-76-7,"N,N'-bis(3,3-dimethylbutan-2-yl)hexane-1,6-diamine",C18H40N2,284.5,284.3191,CC(C(C)(C)C)NCCCCCCNC(C(C)(C)C)C,-1.84,-1.71,"InChI=1S/C18H40N2/c1-15(17(3,4)5)19-13-11-9-10-12-14-20-16(2)18(6,7)8/h15-16,19-20H,9-14H2,1-8H3",MORNPDNVUROSRS-UHFFFAOYSA-N,87165727,DTXSID00889256
570,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12225-21-7,"aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex",C16H12N4O9S2,468.4,468.0046,O=C1N(N=C(C1N=Nc1ccc(cc1)S(=O)(=O)[O-])C(=O)O)c1ccc(cc1)S(=O)(=O)O,-6.35,-6.34,"InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-1",RFKITWRHKUYMRJ-UHFFFAOYSA-M,3769883,-
571,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",599-61-1,"3,3'-sulphonyldianiline",C12H12N2O2S,248.3,248.0620,Nc1cccc(c1)S(=O)(=O)c1cccc(c1)N,1.25,1.27,"InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2",LJGHYPLBDBRCRZ-UHFFFAOYSA-N,11741,DTXSID3044962
572,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",14024-48-7,cobalt(II) 4-oxopent-2-en-2-olate,C5H8O2,100.1,100.0524,[O-]C(=CC(=O)C)C,-0.01,0.34,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/p-1",POILWHVDKZOXJZ-UHFFFAOYSA-M,161213,-
573,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",154279-60-4,"4,4'-methylenebis(N-sec-butylcyclohexanamine)",C21H42N2,322.6,322.3348,CC(CC)NC1CCC(CC1)CC2CCC(NC(C)CC)CC2,-1.01,-0.64,"InChI=1S/C21H42N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h16-23H,5-15H2,1-4H3",PICLBAFTFYTURY-UHFFFAOYSA-N,21885336,DTXSID80870021
574,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",24748-23-0,methylethylketone peroxide trimer,C12H24O6,264.3,264.1573,CCC1(C)OOC(C)(CC)OOC(OO1)(C)CC,4.09,4.09,"InChI=1S/C12H24O6/c1-7-10(4)13-15-11(5,8-2)17-18-12(6,9-3)16-14-10/h7-9H2,1-6H3",KVWLLOIEGKLBPA-UHFFFAOYSA-N,2734078,DTXSID3051913
575,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",164462-16-2,"Alanine, N,N-bis(carboxymethyl)-, sodium salt (1:3)",C7H11NO6,205.2,205.0586,[O-]C(=O)CN(C(C(=O)[O-])C)CC(=O)[O-],-11.16,-10.51,"InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3",CIEZZGWIJBXOTE-UHFFFAOYSA-K,58798199,-
576,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",130-26-7,clioquinol,C9H5NOClI,305.5,304.9104,Ic1cc(Cl)c2c(c1O)nccc2,1.38,2.97,"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",QCDFBFJGMNKBDO-UHFFFAOYSA-N,2788,DTXSID7022837
577,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1453-58-3,3-methylpyrazole,C4H6N2,82.1,82.0531,Cc1ccn[nH]1,0.42,0.48,"InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)",XKVUYEYANWFIJX-UHFFFAOYSA-N,15073,DTXSID3073260
578,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",407-25-0,trifluoroacetic anhydride,C4O3F6,210.0,209.9752,O=C(C(F)(F)F)OC(=O)C(F)(F)F,1.95,1.95,"InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10",QAEDZJGFFMLHHQ-UHFFFAOYSA-N,9845,DTXSID90861920
579,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",70441-63-3,4-fluoro-N-(propan-2-yl)aniline,C9H12NF,153.2,153.0954,CC(Nc1ccc(cc1)F)C,1.19,2.36,"InChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3",RMXBOQCXULAXBO-UHFFFAOYSA-N,154403,DTXSID6074675
580,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",78-73-9,choline hydrogen carbonate,CH2O3,62.0,62.0004,[O-]C(=O)O,-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1",BVKZGUZCCUSVTD-UHFFFAOYSA-M,769,DTXSID2049921
581,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2550-02-9,triethoxypropylsilane,C9H22O3Si,206.4,206.1338,[Si]CCC(OCC)(OCC)OCC,1.86,1.86,"InChI=1S/C9H19O3Si/c1-4-10-9(7-8-13,11-5-2)12-6-3/h4-8H2,1-3H3",XURDHZPVKIYNND-UHFFFAOYSA-N,53400350,-
582,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",84988-61-4,"Phosphoric acid, isononyl ester",C9H21O4P,224.2,224.1177,CC(CCCCCCOP(=O)(O)O)C,-1.94,-0.37,"InChI=1S/C9H21O4P/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H2,10,11,12)",IDXWQJNXMQJTCW-UHFFFAOYSA-N,19800828,DTXSID70234032
583,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",62-54-4,calcium di(acetate),C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
584,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2896-70-0,"2,2,6,6-tetramethyl-4-oxopiperidinooxy",C9H17NO2,171.2,171.1259,ON1C(C)(C)CC(=O)CC1(C)C,0.8,0.8,"InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3",KMEUSKGEUADGET-UHFFFAOYSA-N,98642,DTXSID30189892
585,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2425-85-6,1-(4-methyl-2-nitrophenylazo)-2-naphthol,C17H13N3O3,307.3,307.0957,Cc1ccc(c(c1)N(=O)=O)NN=C1C(=O)C=Cc2c1cccc2,4.56,5.41,"InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3",ATXLALDFCMZNHY-UHFFFAOYSA-N,0,-
586,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7328-22-5,2-(2-butoxyethoxy)ethyl methacrylate,C12H22O4,230.3,230.1518,CCCCOCCOCCOC(=O)C(=C)C,2.54,2.54,"InChI=1S/C12H22O4/c1-4-5-6-14-7-8-15-9-10-16-12(13)11(2)3/h2,4-10H2,1,3H3",QGTBRAFPWNISIJ-UHFFFAOYSA-N,81768,DTXSID10223506
587,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7691-02-3,"N-(dimethylvinylsilyl)-1,1-dimethyl-1-vinylsilylamine",C8H19NSi2,185.4,185.1056,C=C[Si](N[Si](C=C)(C)C)(C)C,0.11,0.15,"InChI=1S/C8H19NSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-9H,1-2H2,3-6H3",WYUIWUCVZCRTRH-UHFFFAOYSA-N,82126,DTXSID3064770
588,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",54914-37-3,"1,3,3-trimethyl-N-(2-methylpropylidene)-5-[(2-methylpropylidene)amino]cyclohexanemethylamine",C18H34N2,278.5,278.2722,CC(C=NCC1(C)CC(N=CC(C)C)CC(C1)(C)C)C,-2.3,2.86,"InChI=1S/C18H34N2/c1-14(2)10-19-13-18(7)9-16(20-11-15(3)4)8-17(5,6)12-18/h10-11,14-16H,8-9,12-13H2,1-7H3",JAQIHZHFSKQFEI-UHFFFAOYSA-N,108265,DTXSID50866451
589,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5384-21-4,"4,4'-methylenedi-2,6-xylenol",C17H20O2,256.3,256.1463,Cc1cc(Cc2cc(C)c(c(c2)C)O)cc(c1O)C,5.4,5.51,"InChI=1S/C17H20O2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8,18-19H,9H2,1-4H3",AZZWZMUXHALBCQ-UHFFFAOYSA-N,79345,DTXSID4063820
590,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",66072-08-0,"Naphthenic acids, potassium salts",C6H10O2,114.1,114.0681,[O-]C(=O)C1CCCC1,-2.08,-1.26,"InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)/p-1",JBDSSBMEKXHSJF-UHFFFAOYSA-M,6950226,-
591,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",141-98-0,O-isopropyl ethylthiocarbamate,C6H13NOS,147.2,147.0718,CCNC(=S)OC(C)C,1.04,1.81,"InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)",KIACEOHPIRTHMI-UHFFFAOYSA-N,3032295,DTXSID7027093
592,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68957-94-8,"2,4,6-tri-n-propyl-2,4,6-trioxo-1,3,5,2,4,6-trioxatriphosphorinane",C9H21O6P3,318.2,318.0551,CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC,1.91,1.91,"InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3",PAQZWJGSJMLPMG-UHFFFAOYSA-N,111923,DTXSID20219011
593,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13463-40-6,pentacarbonyliron,CO,28.0,27.9949,[C-]#[O+],-3.96,-3.96,InChI=1S/CO/c1-2,UGFAIRIUMAVXCW-UHFFFAOYSA-N,281,DTXSID5027273
594,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1067-33-0,dibutyltin di(acetate),C12H24O4Sn,351.0,232.1675,CCCC[Sn](OC(=O)C)(OC(=O)C)CCCC,0.58,0.58,"InChI=1S/2C4H9.2C2H4O2.Sn/c2*1-3-4-2;2*1-2(3)4;/h2*1,3-4H2,2H3;2*1H3,(H,3,4);/q;;;;+2/p-2",JJLKTTCRRLHVGL-UHFFFAOYSA-L,9798523,DTXSID3020419
595,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7300-34-7,"3,3'-[butane-1,4-diylbis(oxy)]bispropanamine",C10H24N2O2,204.3,204.1838,NCCCOCCCCOCCCN,-6.88,-5.8,InChI=1S/C10H24N2O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-12H2,YOOSAIJKYCBPFW-UHFFFAOYSA-N,81729,DTXSID0064622
596,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",83-73-8,diiodohydroxyquinoline,C9H5NOI2,397.0,396.8461,Ic1cc(I)c2c(c1O)nccc2,1.71,3.33,"InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",UXZFQZANDVDGMM-UHFFFAOYSA-N,3728,DTXSID6023155
597,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",85-73-4,phthalylsulfathiazole,C17H13N3O5S2,403.4,403.0297,O=C(c1ccccc1C(=O)O)Nc1ccc(cc1)S(=O)(=O)N=c1scc[nH]1,-1.71,-1.11,"InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)",PBMSWVPMRUJMPE-UHFFFAOYSA-N,4806,DTXSID8023470
598,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",561-41-1,"4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol",C24H29N3O,375.5,375.2311,CNc1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)O,2.04,4.33,"InChI=1S/C24H29N3O/c1-25-21-12-6-18(7-13-21)24(28,19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,25,28H,1-5H3",MAGJOSJRYKEYAZ-UHFFFAOYSA-N,68414,DTXSID00204642
599,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",42221-52-3,"2,3,4,5-tetrachlorobenzoylchloride",C7HOCl5,278.3,275.8470,ClC(=O)c1cc(Cl)c(c(c1Cl)Cl)Cl,4.58,4.58,InChI=1S/C7HCl5O/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,IROWIXYGGPOJFJ-UHFFFAOYSA-N,5463797,DTXSID00420183
600,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67584-55-8,2-[methyl[(nonafluorobutyl)sulphonyl]amino]ethyl acrylate,C10H10NO4F9S,411.2,411.0187,C=CC(=O)OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C,3.24,3.24,"InChI=1S/C10H10F9NO4S/c1-3-6(21)24-5-4-20(2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3H,1,4-5H2,2H3",KEMCLRGAIUJRAN-UHFFFAOYSA-N,105447,DTXSID7070507
601,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",90-17-5,"2,2,2-trichloro-1-phenylethyl acetate",C10H9O2Cl3,267.5,265.9668,CC(=O)OC(C(Cl)(Cl)Cl)c1ccccc1,3.28,3.28,"InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3",JKRWZLOCPLZZEI-UHFFFAOYSA-N,7007,DTXSID2047725
602,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",181587-01-9,"5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)-1H-pyrazole-3-carbonitrile",C13H9N4OF3SCl2,397.2,395.9826,N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.89,2.89,"InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3",FNELVJVBIYMIMC-UHFFFAOYSA-N,9930667,DTXSID6058003
603,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4075-81-4,calcium dipropionate,C3H6O2,74.1,74.0368,[O-]C(=O)CC,-3.04,-2.2,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1",XBDQKXXYIPTUBI-UHFFFAOYSA-M,104745,DTXSID90222279
604,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17927-72-9,"bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium",C5H8O2,100.1,100.0524,[O-]C(=CC(=O)C)C,-0.01,0.34,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/p-1",POILWHVDKZOXJZ-UHFFFAOYSA-M,161213,-
605,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",97384-48-0,2-benzyl-2-methyl-3-butenitrile,C12H13N,171.2,171.1048,C=CC(Cc1ccccc1)(C#N)C,3.35,3.35,"InChI=1S/C12H13N/c1-3-12(2,10-13)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3",UKLOORXNVRHFRM-UHFFFAOYSA-N,5463804,DTXSID7052650
606,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",544-01-4,diisopentyl ether,C10H22O,158.3,158.1671,CC(CCOCCC(C)C)C,3.35,3.35,"InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3",AQZGPSLYZOOYQP-UHFFFAOYSA-N,10989,DTXSID8052198
607,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",32149-57-8,magnesium 2-methylpropan-2-olate,C4H10O,74.1,74.0732,[O-]C(C)(C)C,0.54,0.54,"InChI=1S/C4H9O/c1-4(2,3)5/h1-3H3/q-1",SDTMFDGELKWGFT-UHFFFAOYSA-N,4574913,-
608,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",38083-17-9,climbazole,C15H17N2O2Cl,292.8,292.0979,Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,3.75,4.31,"InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3",OWEGWHBOCFMBLP-UHFFFAOYSA-N,37907,DTXSID6046555
609,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",32167-31-0,"Hydroxyethylated 2-butyne-1,4-diol",C8H14O4,174.2,174.0892,OCCOCC#CCOCCO,-0.83,-0.83,"InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2",IXAWTPMDMPUGLV-UHFFFAOYSA-N,62411,DTXSID7041918
610,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",96662-24-7,3-[benzyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]propanenitrile,C22H19N5O2,385.4,385.1539,N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)Cc1ccccc1,5.92,5.92,"InChI=1S/C22H19N5O2/c23-15-4-16-26(17-18-5-2-1-3-6-18)21-11-7-19(8-12-21)24-25-20-9-13-22(14-10-20)27(28)29/h1-3,5-14H,4,16-17H2",AJKOAOUQPNLZTF-UHFFFAOYSA-N,15869329,-
611,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",513-78-0,cadmium carbonate,CH2O3,62.0,62.0004,[O-]C(=O)[O-],-3.45,-3.15,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",BVKZGUZCCUSVTD-UHFFFAOYSA-L,19660,DTXSID70872973
612,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17526-94-2,"N,N''-(4-methyl-m-phenylene)bis[N',N'-dimethylurea]",C13H20N4O2,264.3,264.1586,O=C(N(C)C)Nc1ccc(c(c1)NC(=O)N(C)C)C,1.19,1.19,"InChI=1S/C13H20N4O2/c1-9-6-7-10(14-12(18)16(2)3)8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)",KDQTUCKOAOGTLT-UHFFFAOYSA-N,87146,DTXSID0044606
613,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",932-64-9,"1,2-dihydro-5-nitro-3H-1,2,4-triazol-3-one",C2H2N4O3,130.1,130.0127,O=N(=O)c1[nH][nH]c(=O)n1,-1.97,-1.15,"InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)",QJTIRVUEVSKJTK-UHFFFAOYSA-N,135406868,DTXSID80883616
614,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",117-08-8,tetrachlorophthalic anhydride,C8O3Cl4,285.9,283.8602,O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,3.84,3.84,InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11,AUHHYELHRWCWEZ-UHFFFAOYSA-N,8326,DTXSID7026102
615,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",129423-54-7,calcium 4-chloro-2-(5-hydroxy-3-methyl-1-(3-sulfonatophenyl)pyrazol-4-ylazo)-5-methylbenzenesulfonate,C17H15N4O7S2Cl,486.9,486.0071,CC1=NN(C(=O)C1N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])C)c1cccc(c1)S(=O)(=O)[O-],-1.66,-1.66,"InChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)/p-2",FLNFGIKCCOPBMZ-UHFFFAOYSA-L,20656536,-
616,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1951-97-9,"piperazine, compound with phosphoric acid",C4H10N2,86.1,86.0844,C1CNCC[N+]1,-2.19,-2.05,"InChI=1S/C4H9N2/c1-2-6-4-3-5-1/h5H,1-4H2/q+1",QENPDHDPDZBDJI-UHFFFAOYSA-N,0,-
617,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6607-41-6,"3,3-bis(4-hydroxyphenyl)-2-phenyl-2,3-dihydro-1H-isoindol-1-one",C26H19NO3,393.4,393.1365,Oc1ccc(cc1)C1(c2ccc(cc2)O)c2ccccc2C(=O)N1c1ccccc1,4.24,5.5,"InChI=1S/C26H19NO3/c28-21-14-10-18(11-15-21)26(19-12-16-22(29)17-13-19)24-9-5-4-8-23(24)25(30)27(26)20-6-2-1-3-7-20/h1-17,28-29H",YBLBHSSRHHJKEK-UHFFFAOYSA-N,2832097,DTXSID701019794
618,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",84281-74-3,"1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates",C18H18N8,346.4,346.1654,Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,3.26,3.47,"InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2",BDFZFGDTHFGWRQ-UHFFFAOYSA-N,13981,-
619,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",78952-61-1,"5-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonic acid, sodium salt",C27H22N7O16S5Cl,896.3,894.9415,Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])Nc1cc(cc2c1C(=O)C(=NNc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-],-6.69,-5.21,"InChI=1S/C27H22ClN7O16S5/c28-25-31-26(29-16-2-1-3-18(12-16)53(39,40)41)33-27(32-25)30-20-13-19(54(42,43)44)10-14-11-21(55(45,46)47)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)52(37,38)9-8-51-56(48,49)50/h1-7,10-13,34H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33)/p-4",IMGDEPHNOLIZFP-UHFFFAOYSA-J,0,-
620,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3335-98-6,N-phenylindolin-2-one,C14H11NO,209.2,209.0841,O=C1Cc2c(N1c1ccccc1)cccc2,2.59,2.59,"InChI=1S/C14H11NO/c16-14-10-11-6-4-5-9-13(11)15(14)12-7-2-1-3-8-12/h1-9H,10H2",OWPNVXATCSXTBK-UHFFFAOYSA-N,314787,DTXSID50310944
621,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",112-49-2,"1,2-bis(2-methoxyethoxy)ethane",C8H18O4,178.2,178.1205,COCCOCCOCCOC,-0.02,-0.02,"InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",YFNKIDBQEZZDLK-UHFFFAOYSA-N,8189,DTXSID8026224
622,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2162-73-4,"2,4,6-triisopropyl-m-phenylene diisocyanate",C17H22N2O2,286.4,286.1681,CC(c1c(N=C=O)c(cc(c1N=C=O)C(C)C)C(C)C)C,5.53,5.53,"InChI=1S/C17H22N2O2/c1-10(2)13-7-14(11(3)4)17(19-9-21)15(12(5)6)16(13)18-8-20/h7,10-12H,1-6H3",AZAKSPACDDRBQB-UHFFFAOYSA-N,75099,DTXSID40176011
623,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",171599-84-1,"pentasodium 7-(4-(4-(5-amino-4-sulfonato-2-(4-((2-(sulfonato-ethoxy)sulfonyl)phenylazo)phenylamino)-6-chloro-1,3,5-triazin-2-yl)amino-2-ureidophenylazo)naphtalene-1,3,6-trisulfonate",C34H29N12O19S6Cl,1137.5,1135.9685,Clc1nc(nc(n1)Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc(c(c1)NC(=O)N)N=Nc1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-],-9.32,-8,"InChI=1S/C34H29ClN12O19S6/c35-31-41-33(43-34(42-31)40-25-14-22(36)29(70(57,58)59)15-26(25)46-44-17-1-4-19(5-2-17)67(49,50)8-7-66-72(63,64)65)38-18-3-6-23(24(11-18)39-32(37)48)45-47-27-13-21-16(10-30(27)71(60,61)62)9-20(68(51,52)53)12-28(21)69(54,55)56/h1-6,9-15H,7-8,36H2,(H3,37,39,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,38,40,41,42,43)/p-5",ZMYMTDUQFSDOSX-UHFFFAOYSA-I,0,-
624,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13863-31-5,"disodium 4,4'-bis[[6-anilino-4-[(2-hydroxyethyl)methylamino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",C38H40N12O8S2,856.9,856.2534,OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccccc3)nc(n2)N(CCO)C)nc(n1)Nc1ccccc1)C,0.89,2.34,"InChI=1S/C38H40N12O8S2/c1-49(19-21-51)37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(23-29)59(53,54)55)13-14-26-16-18-30(24-32(26)60(56,57)58)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)50(2)20-22-52/h3-18,23-24,51-52H,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/p-2",WNUUEQSIAHJIGU-UHFFFAOYSA-L,85451869,-
625,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",94239-04-0,2-fluoro-6-trifluoromethylpyridine,C6H3NF4,165.1,165.0202,Fc1cccc(n1)C(F)(F)F,2.56,2.56,"InChI=1S/C6H3F4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H",IZOIOCQPMHHDHN-UHFFFAOYSA-N,2736501,DTXSID60371405
626,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",180898-37-7,"Disodium;2-[4-(4,6-disulfobenzimidazol-3-id-2-yl)phenyl]benzimidazol-3-ide-4,6-disulfonic acid",C20H14N4O12S4,630.6,629.9491,[O-]S(=O)(=O)c1cc(cc2c1nc([nH]2)c1ccc(cc1)c1nc2c([nH]1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)O,-9.51,-8.23,"InChI=1S/C20H14N4O12S4/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-2",LYLOSUMZZKYEDT-UHFFFAOYSA-L,0,-
627,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",46830-22-2,benzyldimethyl[2-[(1-oxoallyl)oxy]ethyl]ammonium chloride,C14H20NO2,234.3,234.1494,C=CC(=O)OCC[N+](Cc1ccccc1)(C)C,-1.51,-1.51,"InChI=1S/C14H20NO2/c1-4-14(16)17-11-10-15(2,3)12-13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3/q+1",CQLNQGQDXMGDBC-UHFFFAOYSA-N,162074,DTXSID8058740
628,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",77501-63-4,(2-ethoxy-1-methyl-2-oxoethyl)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate,C19H15NO7F3Cl,461.8,461.0489,CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,5.45,5.45,"InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3",CONWAEURSVPLRM-UHFFFAOYSA-N,62276,DTXSID7024160
629,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",27858-32-8,"bis(ethyl acetoacetato-O1',O3)bis(propan-2-olato)titanium",C18H32O8,376.4,376.2097,CCOC(=CC(=O)C)O[Ti](OC(=CC(=O)C)OCC)(OC(C)C)OC(C)C,4.43,4.43,"InChI=1S/2C6H10O3.2C3H7O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h2*4,8H,3H2,1-2H3;2*3H,1-2H3;/q;;2*-1;+4/p-2",XEMMRWPCJFCMMM-UHFFFAOYSA-L,0,-
630,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",39148-16-8,Sodium ethyl phosphonate,C2H7O3P,110.0,110.0133,[O-]P(OCC)O,-0.21,-0.21,"InChI=1S/C2H6O3P/c1-2-5-6(3)4/h3H,2H2,1H3/q-1",ZOHKASXBHHACTF-UHFFFAOYSA-N,18457176,-
631,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",365411-50-3,"Reaction mass of (4aR,8R,9bS)-7,7,8,9,9-pentamethyl-4,4a,5,6,7,8,9,9b-octahydroindeno[4,5-d][1,3]dioxine and (4aR,8S,9bS)-7,7,8,9,9-pentamethyl-4,4a,5,6,7,8,9,9b-octahydroindeno[4,5-d][1,3]dioxine",C16H26O2,250.4,250.1933,CC1C(C)(C)C2=C(C1(C)C)CCC1C2OCOC1,3.2,3.2,"InChI=1S/C16H26O2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h10-11,14H,6-9H2,1-5H3",NJQDALIDWNJDSW-UHFFFAOYSA-N,15552386,DTXSID80889173
632,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4223-03-4,"N-(1,1,3,3-tetramethylbutyl)acrylamide",C11H21NO,183.3,183.1623,C=CC(=O)NC(CC(C)(C)C)(C)C,2.56,2.56,"InChI=1S/C11H21NO/c1-7-9(13)12-11(5,6)8-10(2,3)4/h7H,1,8H2,2-6H3,(H,12,13)",YRDNVESFWXDNSI-UHFFFAOYSA-N,171970,DTXSID5027564
633,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",105827-91-6,2-chloro-5-chloromethylthiazole,C4H3NSCl2,168.0,166.9363,ClCc1cnc(s1)Cl,2.27,2.27,"InChI=1S/C4H3Cl2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2",VRMUIVKEHJSADG-UHFFFAOYSA-N,2763179,DTXSID40376791
634,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",60-34-4,methylhydrazine,CH6N2,46.1,46.0531,CNN,4.56,4.57,"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3",HDZGCSFEDULWCS-UHFFFAOYSA-N,6061,DTXSID4020874
635,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",22288-43-3,"1,1,3,3-tetramethylbutyl 2-ethylperoxyhexanoate",C16H32O4,288.4,288.2301,OOCCCCC(C(=O)OC(CC(C)(C)C)(C)C)CC,1.67,1.67,"InChI=1S/C16H32O4/c1-7-13(10-8-9-11-19-18)14(17)20-16(5,6)12-15(2,3)4/h13,18H,7-12H2,1-6H3",GUJJGNWSUXSHPH-UHFFFAOYSA-N,53421419,-
636,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5888-87-9,"N,N'-hexane-1,6-diylbis(hexahydro-2-oxo-1H-azepine-1-carboxamide)",C20H34N4O4,394.5,394.2580,O=C(N1CCCCCC1=O)NCCCCCCNC(=O)N1CCCCCC1=O,0.75,0.83,"InChI=1S/C20H34N4O4/c25-17-11-5-3-9-15-23(17)19(27)21-13-7-1-2-8-14-22-20(28)24-16-10-4-6-12-18(24)26/h1-16H2,(H,21,27)(H,22,28)",YOVRNJUIHVNXCB-UHFFFAOYSA-N,79991,DTXSID9064051
637,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67014-36-2,"5-amino-6-methyl-1,3-dihydrobenzoimidazol-2-one",C8H9N3O,163.2,163.0746,O=c1[nH]c2c([nH]1)cc(c(c2)N)C,-0.21,-0.15,"InChI=1S/C8H9N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3,(H2,10,11,12)",ZCXIPVIGYBHUTQ-UHFFFAOYSA-N,352271,DTXSID10985859
638,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",36443-68-2,ethylenebis(oxyethylene) bis[3-(5-tert-butyl-4-hydroxy-m-tolyl)propionate],C34H50O8,586.8,586.3506,O=C(CCc1cc(C)c(c(c1)C(C)(C)C)O)OCCOCCOCCOC(=O)CCc1cc(C)c(c(c1)C(C)(C)C)O,4.52,4.52,"InChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3",QSRJVOOOWGXUDY-UHFFFAOYSA-N,91620,DTXSID0044236
639,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",79072-96-1,"2,6-bis(4-ethylphenyl)perhydro-1,3,5,7-tetraoxanaphth-4-ylethane-1,2-diol",C24H30O6,414.5,414.2042,CCc1ccc(cc1)C1OC2COC(OC2C(O1)C(CO)O)c1ccc(cc1)CC,-0.39,0.62,"InChI=1S/C24H30O6/c1-3-15-5-9-17(10-6-15)23-27-14-20-22(30-23)21(19(26)13-25)29-24(28-20)18-11-7-16(4-2)8-12-18/h5-12,19-26H,3-4,13-14H2,1-2H3",RPMMDFYGVMKCJU-UHFFFAOYSA-N,9866479,DTXSID50893646
640,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",283167-56-6,"N-methylbenzene-1,2-diammonium hydrogen phosphate",C7H10N2,122.2,122.0844,CNc1ccccc1N,-2.97,-0.82,"InChI=1S/C7H10N2/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3",RPKCLSMBVQLWIN-UHFFFAOYSA-N,78498,DTXSID1043756
641,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52411-34-4,2-[2-(2-aminophenoxy)ethoxy]aniline,C14H16N2O2,244.3,244.1212,Nc1ccccc1OCCOc1ccccc1N,0.92,1.8,"InChI=1S/C14H16N2O2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2",PSDFQEVOCCOOET-UHFFFAOYSA-N,1811074,DTXSID00365262
642,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3576-88-3,"2,2'-iminobis[4,6-diamino-1,3,5-triazine]",C6H9N11,235.2,235.1042,Nc1nc(Nc2nc(N)nc(n2)N)nc(n1)N,-3.43,-1.41,"InChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)",YZEZMSPGIPTEBA-UHFFFAOYSA-N,77125,DTXSID50957156
643,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1321-12-6,nitrotoluene,C7H7NO2,137.1,137.0477,O=N(=O)c1ccccc1C,2.43,2.43,"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3",PLAZTCDQAHEYBI-UHFFFAOYSA-N,6944,DTXSID4025791
644,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17527-29-6,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl acrylate",C11H7O2F13,418.2,418.0238,C=CC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,5.64,5.64,"InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2",VPKQPPJQTZJZDB-UHFFFAOYSA-N,87149,DTXSID9038840
645,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12238-31-2,"manganese, 4-[(4-chloro-5-methyl-2-sulfophenyl)azo]-3-hydroxy-2-naphthalenecarboxylic acid complex",C18H13N2O6SCl,420.8,420.0183,[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1cc(C)c(cc1S(=O)(=O)[O-])Cl,-0.21,-0.15,"InChI=1S/C18H13ClN2O6S/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)/p-2",BZRQQRFJGITEMV-UHFFFAOYSA-L,136165967,-
646,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6528-34-3,2-[(4-methoxy-2-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxobutyramide,C18H18N4O6,386.4,386.1226,COc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,3.13,3.15,"InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-14-6-4-5-7-16(14)28-3)21-20-13-9-8-12(27-2)10-15(13)22(25)26/h4-10,17H,1-3H3,(H,19,24)",UFORAEIAYCSGCR-UHFFFAOYSA-N,110892,DTXSID0052336
647,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3349-08-4,nickel(2+) propionate,C3H6O2,74.1,74.0368,[O-]C(=O)CC,-3.04,-2.2,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1",XBDQKXXYIPTUBI-UHFFFAOYSA-M,104745,DTXSID90222279
648,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12237-63-7,"ferrate(4-), hexakis(cyano-C)-, Et 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate copper(2+) salts",CN,26.0,26.0031,[C-]#N,-0.35,-0.34,InChI=1S/CN/c1-2/q-1,XFXPMWWXUTWYJX-UHFFFAOYSA-N,5975,DTXSID6023991
649,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98730-04-2,"2,2-Dichloro-1-(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethanone",C11H11NO2Cl2,260.1,259.0167,CC1COc2c(N1C(=O)C(Cl)Cl)cccc2,2.44,2.44,"InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3",PFJJMJDEVDLPNE-UHFFFAOYSA-N,62306,DTXSID3029572
650,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",77497-97-3,"(S)-3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium 4-methylbenzenesulfonate",C7H10O3S,174.2,174.0351,CC1=CCC(C=C1)S(=O)(=O)O,-1.56,-1.56,"InChI=1S/C7H10O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-4,7H,5H2,1H3,(H,8,9,10)",GAEONFRHCIGQMS-UHFFFAOYSA-N,17953462,-
651,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",693-21-0,oxydiethylene dinitrate,C4H8N2O7,196.1,196.0332,O=N(=O)OCCOCCON(=O)=O,0.59,0.59,InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2,LYAGTVMJGHTIDH-UHFFFAOYSA-N,61198,DTXSID1024047
652,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",149850-30-6,methyl N-[3-acetylamino)-4-(2-cyano-4-nitrophenylazo)phenyl]-N-[(1-methoxy)acetyl]glycinate,C21H20N6O7,468.4,468.1393,COC(=O)CN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1C#N)N(=O)=O)CC(=O)OC,2.77,2.77,"InChI=1S/C21H20N6O7/c1-13(28)23-19-9-15(26(11-20(29)33-2)12-21(30)34-3)4-7-18(19)25-24-17-6-5-16(27(31)32)8-14(17)10-22/h4-9H,11-12H2,1-3H3,(H,23,28)",DSYAJHRMVXOBRK-UHFFFAOYSA-N,57348669,DTXSID90889003
653,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4651-67-6,3-a-hydroxy-7-oxo-5-ß-cholan-24-oic acid,C24H38O4,390.6,390.2770,OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.57,1.26,"InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)",DXOCDBGWDZAYRQ-UHFFFAOYSA-N,313030,-
654,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",26591-72-0,3-methyl-1-vinyl-1H-imidazolium methyl sulphate,CH4O4S,112.1,111.9830,COS(=O)(=O)[O-],-2.84,-2.84,"InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1",JZMJDSHXVKJFKW-UHFFFAOYSA-M,4694097,DTXSID3043732
655,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",114798-26-4,"[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol",C22H23N6OCl,422.9,422.1622,CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl,3.53,3.78,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,3961,DTXSID7023227
656,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",128119-70-0,"2-methyl-3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)propan-1-ol",C14H26O2,226.4,226.1933,OCC(COC1CC2C(C1(C)CC2)(C)C)C,2.48,2.48,"InChI=1S/C14H26O2/c1-10(8-15)9-16-12-7-11-5-6-14(12,4)13(11,2)3/h10-12,15H,5-9H2,1-4H3",YCOHHRPARVZBHK-UHFFFAOYSA-N,18955245,DTXSID4051322
657,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",90341-71-2,"Cuprate(4-), [2-[[[[2-hydroxy-3-sulfo-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]phenylmethyl]azo]-4-sulfobenzoato(6-)]-, sodium",C22H17N4O15S4Cu,769.2,704.9573,O=C1O[Cu-]2Oc3c(N2N=C(N=Nc2c1ccc(c2)S(=O)(=O)[O-])c1ccccc1)cc(cc3S(=O)(=O)[O-])S(=O)(=O)CCOS(=O)(=O)[O-],-5.56,-5.56,"InChI=1S/C22H20N4O15S4.Cu/c27-20-18(11-15(12-19(20)44(35,36)37)42(30,31)9-8-41-45(38,39)40)24-26-21(13-4-2-1-3-5-13)25-23-17-10-14(43(32,33)34)6-7-16(17)22(28)29;/h1-7,10-12H,8-9H2,(H6,23,24,25,26,27,28,29,32,33,34,35,36,37,38,39,40);/q;+2/p-6",AQPJPHRFBZULOU-UHFFFAOYSA-H,0,-
658,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",182926-43-8,"trisodium 2,4-diamino-3,5-bis-[4-(2-sulfonatoethoxy)sulfonyl)phenylazo]benzenesulfonate",C22H24N6O15S5,772.8,771.9903,Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)[O-])cc(c(c1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])N)S(=O)(=O)[O-],-6.11,-6.11,"InChI=1S/C22H24N6O15S5/c23-20-18(27-25-14-1-5-16(6-2-14)44(29,30)11-9-42-47(36,37)38)13-19(46(33,34)35)21(24)22(20)28-26-15-3-7-17(8-4-15)45(31,32)12-10-43-48(39,40)41/h1-8,13H,9-12,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)/p-3",XQDSLTXXQALOCV-UHFFFAOYSA-K,122377308,-
659,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",107898-54-4,"(+/-) trans-3,3-dimethyl-5-(2,2,3-trimethyl-cyclopent-3-en-1-yl)pent-4-en-2-ol",C15H26O,222.4,222.1984,CC(C(C=CC1CC=C(C1(C)C)C)(C)C)O,3.67,3.67,"InChI=1S/C15H26O/c1-11-7-8-13(15(11,5)6)9-10-14(3,4)12(2)16/h7,9-10,12-13,16H,8H2,1-6H3",QZFSNJAQFWEXEA-UHFFFAOYSA-N,53425103,DTXSID7051551
660,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",97148-39-5,ammonium (Z)-a-methoxyimino-2-furylacetate,C7H7NO4,169.1,169.0375,CON=C(c1ccco1)C(=O)[O-],-2.59,-2.58,"InChI=1S/C7H7NO4/c1-11-8-6(7(9)10)5-3-2-4-12-5/h2-4H,1H3,(H,9,10)/p-1",ZNQCEVIJOQZWLO-UHFFFAOYSA-M,78438104,-
661,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4431-83-8,"2,5,7,10-tetraoxaundecane",C7H16O4,164.2,164.1049,COCCOCOCCOC,0.09,0.09,"InChI=1S/C7H16O4/c1-8-3-5-10-7-11-6-4-9-2/h3-7H2,1-2H3",QWRBKBNCFWPVJX-UHFFFAOYSA-N,78164,DTXSID20196131
662,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",141645-16-1,4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenol,C19H17NO5,339.3,339.1107,CCCCc1oc2c(c1C(=O)c1ccc(cc1)O)cc(cc2)N(=O)=O,2.94,4.66,"InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3",ZJZKLBXEGZKOBW-UHFFFAOYSA-N,11473234,DTXSID50467068
663,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",65855-02-9,"1-benzyl-5-ethoxyimidazolidine-2,4-dione",C12H14N2O3,234.3,234.1004,CCOC1C(=O)NC(=O)N1Cc1ccccc1,-0.14,1.17,"InChI=1S/C12H14N2O3/c1-2-17-11-10(15)13-12(16)14(11)8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,13,15,16)",FUQZCDCFSMSNBP-UHFFFAOYSA-N,4079622,DTXSID60886786
664,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",119344-86-4,2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-[4-(morpholin-4-yl)phenyl]butan-1-one,C24H32N2O2,380.5,380.2464,CCC(C(=O)c1ccc(cc1)N1CCOCC1)(N(C)C)Cc1ccc(cc1)C,1.66,4.48,"InChI=1S/C24H32N2O2/c1-5-24(25(3)4,18-20-8-6-19(2)7-9-20)23(27)21-10-12-22(13-11-21)26-14-16-28-17-15-26/h6-13H,5,14-18H2,1-4H3",PUBNJSZGANKUGX-UHFFFAOYSA-N,22019755,DTXSID30869627
665,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",100556-82-9,"Disodium 4-amino-5-hydroxy-3,6-bis{(E)-[4-(vinylsulfonyl)phenyl]diazenyl}naphthalene-2,7-disulfonate",C26H21N5O11S4,707.7,707.0120,C=CS(=O)(=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)C=C)S(=O)(=O)[O-],-0.69,-0.6,"InChI=1S/C26H21N5O11S4/c1-3-43(33,34)18-9-5-16(6-10-18)28-30-24-20(45(37,38)39)13-15-14-21(46(40,41)42)25(26(32)22(15)23(24)27)31-29-17-7-11-19(12-8-17)44(35,36)4-2/h3-14,32H,1-2,27H2,(H,37,38,39)(H,40,41,42)/p-2",WYGMBYLSKDVOKF-UHFFFAOYSA-L,0,-
666,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2643-07-4,p-[(2-chloroethyl)ethylamino]benzaldehyde,C11H14NOCl,211.7,211.0764,ClCCN(c1ccc(cc1)C=O)CC,2.81,2.82,"InChI=1S/C11H14ClNO/c1-2-13(8-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,7-8H2,1H3",MFUFJCIFNHFEDW-UHFFFAOYSA-N,75842,DTXSID20181022
667,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1455-42-1,"2-[9-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropan-1-ol",C15H28O6,304.4,304.1886,OCC(C1OCC2(CO1)COC(OC2)C(CO)(C)C)(C)C,0.83,0.83,"InChI=1S/C15H28O6/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17/h11-12,16-17H,5-10H2,1-4H3",BPZIYBJCZRUDEG-UHFFFAOYSA-N,7569008,DTXSID1075434
668,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",104146-10-3,4-methoxybenzyl 3-chloromethyl-5-oxo-6-phenylacetamido-(2H)5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,C24H23N2O5SCl,487.0,486.1016,ClCC1=C(SC2N(C1)C(=O)C2NC(=O)Cc1ccccc1)C(=O)OCc1ccc(cc1)OC,2.75,2.76,"InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)14-32-24(30)21-17(12-25)13-27-22(29)20(23(27)33-21)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)",GXRPFTDPKLJQPX-UHFFFAOYSA-N,44181894,-
669,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2783-94-0,disodium 6-hydroxy-5-[(4-sulphonatophenyl)azo]naphthalene-2-sulphonate,C16H12N2O7S2,408.4,408.0086,O=C1C=Cc2c(C1=NNc1ccc(cc1)S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-],-2.08,-2.07,"InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,17H,(H,20,21,22)(H,23,24,25)/p-2",BRRCTYIIDDWBOG-UHFFFAOYSA-L,0,-
670,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",88-21-1,2-aminobenzenesulphonic acid,C6H7NO3S,173.2,173.0147,Nc1ccccc1S(=O)(=O)O,-2.05,-2.05,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",ZMCHBSMFKQYNKA-UHFFFAOYSA-N,6926,DTXSID1024463
671,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",14852-17-6,"ethylenediamine, salt with phosphoric acid",C2H8N2,60.1,60.0687,[N+]CC[N+],-3.21,-3.21,InChI=1S/C2H4N2/c3-1-2-4/h1-2H2/q+2,TYPYNCLPEFLHFF-UHFFFAOYSA-N,0,-
672,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",134605-64-4,"1-(allyloxy)-2-methyl-1-oxopropan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoate",C20H18N2O6F3Cl,474.8,474.0806,C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C,4.01,4.01,"InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3",JEDYYFXHPAIBGR-UHFFFAOYSA-N,11826859,DTXSID9034365
673,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",91-68-9,3-diethylaminophenol,C10H15NO,165.2,165.1154,CCN(c1cccc(c1)O)CC,1.64,2.49,"InChI=1S/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3",WAVOOWVINKGEHS-UHFFFAOYSA-N,7062,DTXSID9025037
674,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1324-76-1,"[[4-[[4-(anilino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulphonic acid",C37H29N3O3S,595.7,595.1930,[O-]S(=O)(=O)c1ccccc1[N+]=C1C=CC(=C(c2ccc(cc2)Nc2ccccc2)c2ccc(cc2)Nc2ccccc2)C=C1,4.42,4.42,"InChI=1S/C37H29N3O3S/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31/h1-26,38-39H,(H,41,42,43)/q+1/p-1",YEKLKSYPQVODQQ-UHFFFAOYSA-M,0,-
675,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",187674-70-0,"tetrasodium 3-[[4-[[4,6-bis-[(3-sulfonatoprop-1-yl)thio]-1,3,5-triazin-2-yl]amino]-2-methyl-5-methoxy-phenyl]azonaphthalene-1,5-disulfonate",C27H30N6O13S6,838.9,838.0195,COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cccc3S(=O)(=O)O)c(cc1Nc1nc(SCCCS(=O)(=O)O)nc(n1)SCCCS(=O)(=O)O)C,-4.88,-4.85,"InChI=1S/C27H30N6O13S6/c1-16-12-21(28-25-29-26(47-8-4-10-49(34,35)36)31-27(30-25)48-9-5-11-50(37,38)39)22(46-2)15-20(16)33-32-17-13-19-18(24(14-17)52(43,44)45)6-3-7-23(19)51(40,41)42/h3,6-7,12-15H,4-5,8-11H2,1-2H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,28,29,30,31)/p-1",MQNUWAMSQUIUHD-UHFFFAOYSA-M,0,-
676,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",351197-46-1,"2-[2-(dimethylamino)ethoxy]ethyl N-{[1,3,3-trimethyl-5-(9-methyl-2-oxo-3,6-dioxa-1,9-diazadecan-1-yl)cyclohexyl]methyl}carbamate",C24H48N4O6,488.7,488.3574,CN(CCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCN(C)C)CC(C1)(C)C)C,-5.19,-0.99,"InChI=1S/C24H48N4O6/c1-23(2)16-20(26-22(30)34-15-13-32-11-9-28(6)7)17-24(3,18-23)19-25-21(29)33-14-12-31-10-8-27(4)5/h20H,8-19H2,1-7H3,(H,25,29)(H,26,30)",ALANNFAXTFZBEG-UHFFFAOYSA-N,53424022,DTXSID60698427
677,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",172015-79-1,(1S-cis)-4-(2-amino-6-chloro-9H-purin-9-yl)-2-cyclopentene-1-methanol hydrochloride,C11H12N5OCl,265.7,265.0730,OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2Cl,0.67,0.68,"InChI=1S/C11H12ClN5O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H2,13,15,16)/t6-,7+/m1/s1",IHEDZPMXLKYPSA-RQJHMYQMSA-N,451474,DTXSID20152055
678,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1134-94-7,2-phenylthioaniline,C12H11NS,201.3,201.0612,Nc1ccccc1Sc1ccccc1,3.25,3.33,"InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2",DGBISJKLNVVJGD-UHFFFAOYSA-N,365393,DTXSID60327124
679,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",297730-93-9,"3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)-hexane",C9H5OF15,414.1,414.0101,CCOC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(C(F)(F)F)F)F,5.56,5.56,"InChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3",HHBBIOLEJRWIGU-UHFFFAOYSA-N,2782436,DTXSID90870315
680,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",88-45-9,"2,5-diaminobenzenesulphonic acid",C6H8N2O3S,188.2,188.0256,Nc1ccc(c(c1)S(=O)(=O)O)N,-2.88,-2.73,"InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)",HEAHMJLHQCESBZ-UHFFFAOYSA-N,66617,DTXSID7058969
681,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",108-42-9,3-chloroaniline,C6H6NCl,127.6,127.0189,Nc1cccc(c1)Cl,1.64,1.75,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",PNPCRKVUWYDDST-UHFFFAOYSA-N,7932,DTXSID0024761
682,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",40306-75-0,3-acetamido-5-amino-4-hydroxybenzenesulphonic acid,C8H10N2O5S,246.2,246.0310,CC(=O)Nc1cc(cc(c1O)N)S(=O)(=O)O,-4.12,-3.13,"InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)",SFUJTLIHMWZDTL-UHFFFAOYSA-N,99501,DTXSID90885424
683,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",790240-84-5,"2-hydroxypropanoic acid; 7-{[bis({[3-(diethylamino)propyl]amino})-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-[(E)-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)diazen-1-yl]naphthalene-2-sulfonic acid",C3H6O3,90.1,90.0317,[O-]C(=O)C(O)C,-4,-3.78,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1",JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435,DTXSID10873500
684,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2540-36-5,sodium O-isopentyl dithiocarbonate,C6H12OS2,164.3,164.0330,CC(C)CCOC(=S)S,2.27,2.27,"InChI=1S/C6H12OS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)",CONMNFZLRNYHIQ-UHFFFAOYSA-N,13574,-
685,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",134652-60-1,Tripropan-2-ylsilyl 2-methylprop-2-enoate,C13H26O2Si,242.4,242.1702,CC(=C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C,5.11,5.11,"InChI=1S/C13H26O2Si/c1-9(2)13(14)15-16(10(3)4,11(5)6)12(7)8/h10-12H,1H2,2-8H3",KNNOZYMZRGTZQM-UHFFFAOYSA-N,21946229,DTXSID30620558
686,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",103300-89-6,N-(N6-trifluoroacetyl-L-lysyl)-L-proline,C13H20N3O4F3,339.3,339.1406,OC(=O)C1CCCN1C(=O)C(CCCCNC(=O)C(F)(F)F)N,-4.21,-2.42,"InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)",MUYCUFZXUZRHSL-UHFFFAOYSA-N,4354960,-
687,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",72830-09-2,"2-chloromethyl-3,4-dimethoxypyridinium chloride",C8H10NO2Cl,187.6,187.0400,COc1c(OC)cc[nH+]c1CCl,0,1.11,"InChI=1S/C8H10ClNO2/c1-11-7-3-4-10-6(5-9)8(7)12-2/h3-4H,5H2,1-2H3/p+1",ZWFCXDBCXGDDOM-UHFFFAOYSA-O,50936925,-
688,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1072957-71-1,"N-[9-(dichloromethylidene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide",C18H15N3OF2Cl2,398.2,397.0560,Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2C1=C(Cl)Cl)C(F)F,3.85,3.85,"InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)/t9-,10+/m1/s1",CCCGEKHKTPTUHJ-ZJUUUORDSA-N,51347655,-
689,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",88150-62-3,"3-ethyl 5-methyl 4-(2-chlorophenyl)-1,4-dihydro-2-[2-(1,3-dihydro-1,3-dioxo-(2H)isoindol-2-yl)-ethoxymethyl]-6-methyl-3,5-pyridinedicarboxylate",C28H27N2O7Cl,539.0,538.1507,CCOC(=O)C1=C(COCCN2C(=O)c3c(C2=O)cccc3)NC(=C(C1c1ccccc1Cl)C(=O)OC)C,3.18,3.18,"InChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3",AHHPZGUFLGCZCF-UHFFFAOYSA-N,9871958,DTXSID30893841
690,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",31098-20-1,potassium 3-sulphonatopropyl acrylate,C6H10O5S,194.2,194.0249,C=CC(=O)OCCCS(=O)(=O)[O-],-2.38,-2.38,"InChI=1S/C6H10O5S/c1-2-6(7)11-4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)/p-1",NYUTUWAFOUJLKI-UHFFFAOYSA-M,18783647,-
691,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",178452-66-9,"3-(2,4-bis(4-((5-(4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-ylamino)-4-hydroxy-2,7-disulfonaphthalen-3-yl)azo)phenylamino)-1,3,5-triazin-6-ylamino)propyldiethylammonium lactate",C3H6O3,90.1,90.0317,[O-]C(=O)C(O)C,-4,-3.78,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1",JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435,DTXSID10873500
692,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",92952-81-3,4-[(3-hydroxypropyl)amino]-3-nitrophenol,C9H12N2O4,212.2,212.0797,OCCCNc1ccc(cc1N(=O)=O)O,0.26,1.09,"InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2",VTXBLQLZQLHDIL-UHFFFAOYSA-N,5463795,DTXSID70239209
693,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",79828-43-6,"pentasodium bis[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulphonato(4-)]chromate(5-)",C38H23N16O20S4Cl2Cr,1274.8,611.9885,Nc1nc(nc(n1)Cl)Nc1cc(cc2c1c1O[Cr-3]345([N+](=Nc6c(O3)ccc(c6)N(=O)=O)c1c(c2)S(=O)(=O)[O-])Oc1ccc(cc1N=[N+]5c1c(O4)c2c(Nc3nc(N)nc(n3)Cl)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])N(=O)=O)S(=O)(=O)[O-],-2.31,-2.16,"InChI=1S/2C19H13ClN8O10S2.Cr/c2*20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29;/h2*1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25);/q;;+3/p-8/b2*27-26+;",CBMOIMVMAOQCQF-QHPFWTHUSA-F,0,-
694,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",82911-69-1,"(2,5-dioxopyrrolidin-1-yl)-9H-fluoren-9-ylmethyl carbonate",C19H15NO5,337.3,337.0950,O=C(ON1C(=O)CCC1=O)OCC1c2ccccc2c2c1cccc2,2.95,2.95,"InChI=1S/C19H15NO5/c21-17-9-10-18(22)20(17)25-19(23)24-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2",WMSUFWLPZLCIHP-UHFFFAOYSA-N,134122,DTXSID90232090
695,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4433-79-8,"4'-chloro-2',5'-dimethoxyacetoacetanilide",C12H14NO4Cl,271.7,271.0611,COc1cc(Cl)c(cc1NC(=O)CC(=O)C)OC,1.59,1.72,"InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)",MOUVJGIRLPZEES-UHFFFAOYSA-N,78170,DTXSID5029265
696,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1217271-02-7,"N-[3-({[2,2-dimethyl-3-(morpholin-4-yl)propylidene]amino}methyl)-3,5,5-trimethylcyclohexyl]-2,2-dimethyl-3-(morpholin-4-yl)propan-1-imine",C28H52N4O2,476.7,476.4090,CC(CN1CCOCC1)(C=NCC1(C)CC(N=CC(CN2CCOCC2)(C)C)CC(C1)(C)C)C,-7.11,2.8,"InChI=1S/C28H52N4O2/c1-25(2)16-24(30-20-27(5,6)23-32-10-14-34-15-11-32)17-28(7,18-25)21-29-19-26(3,4)22-31-8-12-33-13-9-31/h19-20,24H,8-18,21-23H2,1-7H3",YXDMBOANBIPTTC-UHFFFAOYSA-N,89999443,-
697,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13515-40-7,2-[(4-chloro-2-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxobutyramide,C17H15N4O5Cl,390.8,390.0731,COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)Cl,3.9,3.91,"InChI=1S/C17H15ClN4O5/c1-10(23)16(17(24)19-13-5-3-4-6-15(13)27-2)21-20-12-8-7-11(18)9-14(12)22(25)26/h3-9,16H,1-2H3,(H,19,24)",QPHCXDDGQQLPIM-UHFFFAOYSA-N,61637,DTXSID6051691
698,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",74441-05-7,"N-[4-(aminocarbonyl)phenyl]-4-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]benzamide",C25H21N7O5,499.5,499.1604,O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N,2.64,2.64,"InChI=1S/C25H21N7O5/c1-13(33)21(24(36)28-18-10-11-19-20(12-18)30-25(37)29-19)32-31-17-8-4-15(5-9-17)23(35)27-16-6-2-14(3-7-16)22(26)34/h2-12,21H,1H3,(H2,26,34)(H,27,35)(H,28,36)(H2,29,30,37)",PXMLTVJEYHGPEH-UHFFFAOYSA-N,166444,DTXSID3052486
699,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",93857-00-2,tripotassium propylsilanetriolate,C3H10O3Si,122.2,122.0399,CCC[Si]([O-])([O-])[O-],-0.91,-0.77,"InChI=1S/C3H7O3Si/c1-2-3-7(4,5)6/h2-3H2,1H3/q-3",SJFJWKJWUIZSFY-UHFFFAOYSA-N,0,-
700,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",85536-87-4,"7-acetamido-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic acid, sodium salt",C20H19N3O11S3,573.6,573.0182,CC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O,-2.93,-2.91,"InChI=1S/C20H19N3O11S3/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)",WUUGKDUMIQMLDN-UHFFFAOYSA-N,174476,DTXSID8071227
701,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17913-76-7,"2,2,3,6,7,7-hexamethyloctane-3,6-diol",C14H30O2,230.4,230.2246,CC(CC(CCC(CC(C)C)(O)C)(O)C)C,3.27,3.27,"InChI=1S/C14H30O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,7-10H2,1-6H3",BTRWELPXUDWAGW-UHFFFAOYSA-N,225155,DTXSID40279834
702,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",82199-12-0,"N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(2-methoxyphenyl)azo]-3-oxobutyramide",C18H17N5O4,367.4,367.1281,COc1ccccc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C,2.54,2.54,"InChI=1S/C18H17N5O4/c1-10(24)16(23-22-13-5-3-4-6-15(13)27-2)17(25)19-11-7-8-12-14(9-11)21-18(26)20-12/h3-9,16H,1-2H3,(H,19,25)(H2,20,21,26)",BWCSCOGVOJAQRL-UHFFFAOYSA-N,174265,DTXSID90868651
703,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",371921-34-5,"2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]-2-oxoethyl 3-({2-chloro-4-[2-(4-nitrophenyl)diazen-1-yl]phenyl}amino)propanoate",C27H22N5O8Cl,579.9,579.1157,O=C(OCC(=O)OCCN1C(=O)c2c(C1=O)cccc2)CCNc1ccc(cc1Cl)/N=N/c1ccc(cc1)N(=O)=O,1.91,1.91,"InChI=1S/C27H22ClN5O8/c28-22-15-18(31-30-17-5-8-19(9-6-17)33(38)39)7-10-23(22)29-12-11-24(34)41-16-25(35)40-14-13-32-26(36)20-3-1-2-4-21(20)27(32)37/h1-10,15,29H,11-14,16H2/b31-30+",WBFCPWLPDKRQBP-NVQSTNCTSA-N,118281119,-
704,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",182061-89-8,"trisodium 6-amino-5-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]diazen-1-yl}-4-hydroxynaphthalene-2-sulfonate",C25H29N9O12S3,743.7,743.1098,OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])N=Nc2c(N)ccc3c2c(O)cc(c3)S(=O)(=O)[O-])nc(n1)NCCS(=O)(=O)[O-])CCO,-7.9,-6.49,"InChI=1S/C25H29N9O12S3/c26-17-3-1-14-11-16(48(41,42)43)13-19(37)21(14)22(17)33-32-18-4-2-15(12-20(18)49(44,45)46)28-24-29-23(27-5-10-47(38,39)40)30-25(31-24)34(6-8-35)7-9-36/h1-4,11-13,35-37H,5-10,26H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,29,30,31)/p-3",YWEYRFURWFZZKM-UHFFFAOYSA-K,0,-
705,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",101-80-4,"4,4'-oxydianiline",C12H12N2O,200.2,200.0950,Nc1ccc(cc1)Oc1ccc(cc1)N,0.93,1.82,"InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",HLBLWEWZXPIGSM-UHFFFAOYSA-N,7579,DTXSID0021094
706,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1254469-57-2,4-{2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}-4-methylmorpholin-4-ium chloride,C14H20N3O3,278.3,278.1505,O=C(C[N+]1(C)CCOCC1)N/N=C/c1ccccc1O,0.81,0.97,"InChI=1S/C14H19N3O3/c1-17(6-8-20-9-7-17)11-14(19)16-15-10-12-4-2-3-5-13(12)18/h2-5,10H,6-9,11H2,1H3,(H-,15,16,18,19)/p+1",RHYDGJFYVGSEIU-UHFFFAOYSA-O,136468669,-
707,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",56992-87-1,2-Methyl-N-(4-sulfamoyl-phenyl)-acrylamide,C10H12N2O3S,240.3,240.0569,O=C(C(=C)C)Nc1ccc(cc1)S(=O)(=O)N,-2,-2,"InChI=1S/C10H12N2O3S/c1-7(2)10(13)12-8-3-5-9(6-4-8)16(11,14)15/h3-6H,1H2,2H3,(H,12,13)(H2,11,14,15)",NQRAOOGLFRBSHM-UHFFFAOYSA-N,350062,DTXSID10325418
708,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",650-51-1,TCA,C2HO2Cl3,163.4,161.9042,[O-]C(=O)C(Cl)(Cl)Cl,4.34,4.34,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1",YNJBWRMUSHSURL-UHFFFAOYSA-M,119236,DTXSID20162457
709,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12392-64-2,disodium hydrogen bis[3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]naphthalene-1-sulphonato(3-)]chromate(3-),C40H24N4O10S2Cr,836.8,394.0623,[O-]S(=O)(=O)c1cc2O[Cr]3(Oc4c(N=Nc2c2c1cccc2)c1ccccc1cc4)Oc1ccc2c(c1N=Nc1c(O3)cc(c3c1cccc3)S(=O)(=O)[O-])cccc2,3.44,3.45,"InChI=1S/2C20H14N2O5S.Cr/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h2*1-11,23-24H,(H,25,26,27);/q;;+4/p-6",ACDZNAFTCHYIKA-UHFFFAOYSA-H,0,-
710,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",224049-04-1,"3,4-dichloro-N-(2-cyanophenyl)isothiazole-5-carboxamide",C11H5N3OSCl2,298.1,296.9530,N#Cc1ccccc1NC(=O)c1snc(c1Cl)Cl,-2.8,-2.65,"InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)",WLPCAERCXQSYLQ-UHFFFAOYSA-N,9796266,DTXSID4058025
711,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",194602-23-8,2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid,C14H20N2O5S,328.4,328.1093,CCOc1ccc(cc1C(=O)O)S(=O)(=O)N1CCN(CC1)C,-3.04,-2.2,"InChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)",TXKSEEXWAGLOIY-UHFFFAOYSA-N,12134865,DTXSID10478256
712,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1560-69-6,cobalt(2+) propionate,C3H6O2,74.1,74.0368,[O-]C(=O)CC,1.49,1.49,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1",XBDQKXXYIPTUBI-UHFFFAOYSA-M,104745,DTXSID90222279
713,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1190931-27-1,"Ammonium difluoro{[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetate",C6HO6F9,340.1,339.9629,[O-]C(=O)C(OC1(F)OC(OC1(F)OC(F)(F)F)(F)F)(F)F,3.06,3.06,"InChI=1S/C6HF9O6/c7-2(8,1(16)17)18-3(9)4(10,19-5(11,12)13)21-6(14,15)20-3/h(H,16,17)/p-1",CJAXBZSIMAURNW-UHFFFAOYSA-M,0,-
714,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",69045-84-7,"2,3-dichloro-5-trifluoromethylpyridine",C6H2NF3Cl2,216.0,214.9516,Clc1ncc(cc1Cl)C(F)(F)F,4.84,4.89,"InChI=1S/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H",ABNQGNFVSFKJGI-UHFFFAOYSA-N,112234,DTXSID7074080
715,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",170222-39-6,2-phthalimidoethyl N-[4-(2-cyano-4-nitrophenylazo)phenyl]-N-methyl-?-alaninate,C27H22N6O6,526.5,526.1601,N#Cc1cc(ccc1N=Nc1ccc(cc1)N(CCC(=O)OCCN1C(=O)c2c(C1=O)cccc2)C)N(=O)=O,2.39,2.39,"InChI=1S/C27H22N6O6/c1-31(13-12-25(34)39-15-14-32-26(35)22-4-2-3-5-23(22)27(32)36)20-8-6-19(7-9-20)29-30-24-11-10-21(33(37)38)16-18(24)17-28/h2-11,16H,12-15H2,1H3",ARKZLYVKARRROA-UHFFFAOYSA-N,44147409,DTXSID30889062
716,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",428-59-1,trifluoro(trifluoromethyl)oxirane,C3OF6,166.0,165.9853,FC(C1(F)OC1(F)F)(F)F,4.07,4.07,"InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1",PGFXOWRDDHCDTE-UHFFFAOYSA-N,9883,DTXSID6029177
717,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",22094-93-5,"2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide]",C36H32N6O4Cl4,754.5,752.1239,Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,0.36,0.98,"InChI=1S/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)",GPWXTTPSHZOIKO-UHFFFAOYSA-N,89597,DTXSID20865032
718,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",399-95-1,4-amino-3-fluorophenol,C6H6NOF,127.1,127.0433,Oc1ccc(c(c1)F)N,3.13,3.15,"InChI=1S/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2",MNPLTKHJEAFOCA-UHFFFAOYSA-N,2735919,DTXSID60192950
719,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",80675-49-6,2-[(E)-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide,C18H18N4O6,386.4,386.1226,COc1ccc(cc1N=NC(C(=O)Nc1ccccc1OC)C(=O)C)N(=O)=O,-0.76,0.5,"InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-10-12(22(25)26)8-9-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)",OQWQAIRBZGBTBN-UHFFFAOYSA-N,102295954,-
720,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",171850-30-9,"5,7-dichloro-4-hydroxyquinoline-3-carboxylic acid",C10H5NO3Cl2,258.1,256.9647,Clc1cc(Cl)c2c(c1)[nH]cc(c2=O)C(=O)O,-3.68,-2.79,"InChI=1S/C10H5Cl2NO3/c11-4-1-6(12)8-7(2-4)13-3-5(9(8)14)10(15)16/h1-3H,(H,13,14)(H,15,16)",DEBOCPZCSPMQBS-UHFFFAOYSA-N,735362,DTXSID9073121
721,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",94933-05-8,"Reaction products of diazotised anthranilic acid and resorcinol, subsequently coupled with diazotised 5-aminonaphthalene-1-sulfonic acid and chelated with chromium (3+), sodium salts",C23H16N4O7S,492.5,492.0740,O=C1C=CC(=N[N-]c2ccccc2C(=O)[O-])C(=O)/C/1=N/Nc1cccc2c1cccc2S(=O)(=O)[O-],-1.06,-1.05,"InChI=1S/C23H16N4O7S/c28-19-12-11-18(26-24-17-8-2-1-5-15(17)23(30)31)22(29)21(19)27-25-16-9-3-7-14-13(16)6-4-10-20(14)35(32,33)34/h1-12H,(H4,24,25,28,29,30,31,32,33,34)/p-3",CMEFSKZGAUVTCO-UHFFFAOYSA-K,0,-
722,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",152628-03-0,4-Methyl-2-propylbenzimidazole-6-carboxylic acid,C12H14N2O2,218.3,218.1055,CCCc1nc2c([nH]1)cc(cc2C)C(=O)O,-0.82,0.19,"InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)",XWAJTVCEILFDGU-UHFFFAOYSA-N,10262831,DTXSID80437532
723,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",84632-50-8,"3-[4-(3-cyanophenyl)-3,6-dioxo-2H,3H,5H,6H-pyrrolo[3,4-c]pyrrol-1-yl]benzonitrile",C20H10N4O2,338.3,338.0804,N#Cc1cccc(c1)c1[nH]c(=O)c2c1c(=O)[nH]c2c1cccc(c1)C#N,-0.12,0.71,"InChI=1S/C20H10N4O2/c21-9-11-3-1-5-13(7-11)17-15-16(20(26)23-17)18(24-19(15)25)14-6-2-4-12(8-14)10-22/h1-8H,(H,23,26)(H,24,25)",NCJJATWTZAPAMW-UHFFFAOYSA-N,0,DTXSID901020020
724,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",10016-20-3,cyclohexapentylose,C36H60O30,972.8,972.3170,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO,-10.64,-10.63,"InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1",HFHDHCJBZVLPGP-RWMJIURBSA-N,444913,DTXSID7030698
725,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",79456-26-1,3-chloro-5-trifluoromethyl-2-pyridylamine,C6H4N2F3Cl,196.6,196.0015,Nc1ncc(cc1Cl)C(F)(F)F,1.75,2,"InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)",WXNPZQIRDCDLJD-UHFFFAOYSA-N,607248,DTXSID00345807
726,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",130201-57-9,"tetrasodium 5-[4-chloro-6-(N-ethyl-anilino)-1,3,5-triazin-2-ylamino]-4-hydroxy-3-(1,5-disulfonatonaphthalen-2-ylazo)-naphthalene-2,7-disulfonate",C31H24N7O13S4Cl,866.3,865.0004,CCN(c1nc(nc(n1)Cl)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2S(=O)(=O)O)S(=O)(=O)O)c1ccccc1,-3.22,-3.12,"InChI=1S/C31H24ClN7O13S4/c1-2-39(17-7-4-3-5-8-17)31-35-29(32)34-30(36-31)33-22-15-18(53(41,42)43)13-16-14-24(55(47,48)49)26(27(40)25(16)22)38-37-21-12-11-19-20(28(21)56(50,51)52)9-6-10-23(19)54(44,45)46/h3-15,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,33,34,35,36)/p-1",YVTOBASHGQXMCH-UHFFFAOYSA-M,0,-
727,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2362-14-3,"4,4'-cyclohexylidenedi-o-cresol",C20H24O2,296.4,296.1776,Oc1ccc(cc1C)C1(CCCCC1)c1ccc(c(c1)C)O,5.66,5.94,"InChI=1S/C20H24O2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13,21-22H,3-5,10-11H2,1-2H3",SVOBELCYOCEECO-UHFFFAOYSA-N,75386,DTXSID2074954
728,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5614-37-9,Methoxycyclopentane,C6H12O,100.2,100.0888,COC1CCCC1,1.48,1.48,"InChI=1S/C6H12O/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3",SKTCDJAMAYNROS-UHFFFAOYSA-N,138539,DTXSID2074958
729,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1217271-49-2,"N,N'-hexane-1,6-diylbis[2,2-dimethyl-3-(morpholin-4-yl)propan-1-imine]",C24H46N4O2,422.7,422.3621,CC(CN1CCOCC1)(C=NCCCCCCN=CC(CN1CCOCC1)(C)C)C,-8.46,1.68,"InChI=1S/C24H46N4O2/c1-23(2,21-27-11-15-29-16-12-27)19-25-9-7-5-6-8-10-26-20-24(3,4)22-28-13-17-30-18-14-28/h19-20H,5-18,21-22H2,1-4H3",BVUYTWFHWBDUQZ-UHFFFAOYSA-N,89999256,-
730,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",85586-40-9,"5-(benzoylamino)-4-hydroxy-3-[[1-sulpho-6-[[2-(sulphooxy)ethyl]sulphonyl]-2-naphthyl]azo]naphthalene-2,7-disulphonic acid, sodium salt ",C29H23N3O17S5,845.8,844.9631,O=C(c1ccccc1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc2c(c1S(=O)(=O)O)ccc(c2)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O,-6.51,-6.46,"InChI=1S/C29H23N3O17S5/c33-27-25-18(13-20(51(37,38)39)15-23(25)30-29(34)16-4-2-1-3-5-16)14-24(52(40,41)42)26(27)32-31-22-9-6-17-12-19(7-8-21(17)28(22)53(43,44)45)50(35,36)11-10-49-54(46,47)48/h1-9,12-15,33H,10-11H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)",HIJJKUHQANBAOM-UHFFFAOYSA-N,163484,DTXSID7071490
731,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",214559-61-2,"tetrasodium 7-[[4-[[4,6-bis[(3-sulfonatopropyl)thio]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]azo]naphthalene-1,3-disulfonate",C26H28N6O13S6,824.9,824.0039,COc1cc(N=Nc2ccc3c(c2)c(cc(c3)S(=O)(=O)O)S(=O)(=O)[O-])ccc1Nc1nc(SCCCS(=O)(=O)O)nc(n1)SCCCS(=O)(=O)O,-5.39,-5.36,"InChI=1S/C26H28N6O13S6/c1-45-22-14-18(32-31-17-5-4-16-12-19(50(39,40)41)15-23(20(16)13-17)51(42,43)44)6-7-21(22)27-24-28-25(46-8-2-10-48(33,34)35)30-26(29-24)47-9-3-11-49(36,37)38/h4-7,12-15H,2-3,8-11H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,27,28,29,30)/p-1",GSFKXHIOPJMDLU-UHFFFAOYSA-M,0,-
732,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",94158-79-9,"4,4'-[(6-chloro-1,3,5-triazine-2,4-diyl)diimino]bis[5-hydroxy-6-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonic] acid, sodium salt",C39H38N9O26S8Cl,1340.7,1338.9382,Clc1nc(nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O,-9.69,-9.63,"InChI=1S/C39H32ClN9O26S8/c40-37-43-38(41-27-17-25(78(56,57)58)13-19-15-29(80(62,63)64)33(35(50)31(19)27)48-46-21-1-5-23(6-2-21)76(52,53)11-9-74-82(68,69)70)45-39(44-37)42-28-18-26(79(59,60)61)14-20-16-30(81(65,66)67)34(36(51)32(20)28)49-47-22-3-7-24(8-4-22)77(54,55)12-10-75-83(71,72)73/h1-8,13-18,50-51H,9-12H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,41,42,43,44,45)",MHDNLLLEYJAYHN-UHFFFAOYSA-N,136109196,-
733,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",173904-11-5,"N,N’-[cyclohexane-1,3-diylbis(methylene)]bis(2-methylpropan-1-imine)",C16H30N2,250.4,250.2409,CC(C=NCC1CCCC(C1)CN=CC(C)C)C,-3.07,-1.03,"InChI=1S/C16H30N2/c1-13(2)9-17-11-15-6-5-7-16(8-15)12-18-10-14(3)4/h9-10,13-16H,5-8,11-12H2,1-4H3",JUBKHAAUFRURMO-UHFFFAOYSA-N,132472057,DTXSID50893363
734,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",53-16-7,estrone,C18H22O2,270.4,270.1620,Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C,4.14,4.31,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",DNXHEGUUPJUMQT-CBZIJGRNSA-N,5870,DTXSID4022367
735,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",86273-46-3,2-[2-(ethenyloxy)ethoxy]ethyl prop-2-enoate,C9H14O4,186.2,186.0892,C=COCCOCCOC(=O)C=C,1.32,1.32,"InChI=1S/C9H14O4/c1-3-9(10)13-8-7-12-6-5-11-4-2/h3-4H,1-2,5-8H2",URQQDYIVGXOEDA-UHFFFAOYSA-N,23067259,DTXSID90888672
736,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4637-24-5,"1,1-dimethoxytrimethylamine",C5H13NO2,119.2,119.0946,COC(N(C)C)OC,0.03,0.81,"InChI=1S/C5H13NO2/c1-6(2)5(7-3)8-4/h5H,1-4H3",ZSXGLVDWWRXATF-UHFFFAOYSA-N,78373,DTXSID3063540
737,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",546-67-8,lead tetraacetate,C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
738,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17465-86-0,cyclooctapentylose,C48H80O40,1297.1,1296.4226,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@@H]6[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO,-14.18,-14.17,#VALUE!,#VALUE!,#VALUE!,#VALUE!
739,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13423-15-9,tetrahydro-3-methylfuran,C5H10O,86.1,86.0732,CC1COCC1,0.9,0.9,"InChI=1S/C5H10O/c1-5-2-3-6-4-5/h5H,2-4H2,1H3",LJPCNSSTRWGCMZ-UHFFFAOYSA-N,98230,DTXSID40871216
740,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",51920-12-8,"N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[[2-methoxy-5-methyl-4-[(methylamino)sulphonyl]phenyl]azo]naphthalene-2-carboxamide",C27H24N6O6S,560.6,560.1478,COc1cc(c(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)nc([nH]2)O)C)S(=O)(=O)NC,3.56,4.99,"InChI=1S/C27H24N6O6S/c1-14-10-21(22(39-3)13-23(14)40(37,38)28-2)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-20(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)",YKGGTUUWVUHZIL-UHFFFAOYSA-N,104012,DTXSID2068686
741,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12225-18-2,"N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2,5-dimethoxy-4-[(phenylamino)sulphonyl]phenyl]azo]-3-oxobutyramide",C26H27N4O8SCl,591.0,590.1238,COc1cc(c(cc1N=NC(C(=O)Nc1cc(OC)c(cc1OC)Cl)C(=O)C)OC)S(=O)(=O)Nc1ccccc1,3.02,3.44,"InChI=1S/C26H27ClN4O8S/c1-15(32)25(26(33)28-18-12-20(36-2)17(27)11-21(18)37-3)30-29-19-13-23(39-5)24(14-22(19)38-4)40(34,35)31-16-9-7-6-8-10-16/h6-14,25,31H,1-5H3,(H,28,33)",WNWZKKBGFYKSGA-UHFFFAOYSA-N,61559,DTXSID9041736
742,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",126637-70-5,"dilithium disodium (5,5'-diamino-(µ-4,4'-dihydroxy-1:2-¿-2,O4,O4',-3,3'-[3,3'-dihydroxy-1:2-¿-2-O3,O3'-biphenyl-4,4'-ylenebisazo-1:2-(N3,N4-¿:N3',N4'-¿)]-dinaphthalene-2,7-disulfonato(8)))dicuprate(2-)",C32H20N6O16S4Cu2,999.9,876.0132,[O-]c1cc(ccc1N=[N](c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)[O-])[Cu+2])C1=CC2C(C=C1)N=[N]([Cu+]O2)c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)O,-10.86,-8.48,"InChI=1S/C32H25N6O16S4.2Cu/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42;;/h1-12,21,23,40-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;/q-1;2*+2/p-5/b37-35+,38-36?;;",WUOBXAFAUVCZDB-NOYSMYNXSA-I,0,-
743,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",135452-42-5,"2-Hydroxy-1-{3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,1,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one ",C26H32O4,408.5,408.2301,O=C(C(O)(C)C)c1ccc(cc1)C1(C)CC(c2c1cc(cc2)C(=O)C(O)(C)C)(C)C,4.77,4.77,"InChI=1S/C26H32O4/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)20-14-17(10-13-19(20)23)22(28)25(5,6)30/h8-14,29-30H,15H2,1-7H3",AVZGRVCEWBPUNN-UHFFFAOYSA-N,18362422,-
744,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",135452-43-6,"2-hydroxy-1-{1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-1,3,3-trimethyl-2,3-dihydro-1H-inden-5-yl}-2-methylpropan-1-one ",C26H32O4,408.5,408.2301,O=C(C(O)(C)C)c1ccc(cc1)C1(C)CC(c2c1ccc(c2)C(=O)C(O)(C)C)(C)C,4.77,4.77,"InChI=1S/C26H32O4/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)19-13-10-17(14-20(19)23)22(28)25(5,6)30/h8-14,29-30H,15H2,1-7H3",MRBZZNMTRWISRD-UHFFFAOYSA-N,15724700,-
745,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",104147-32-2,"2,6-dichloro-4-amino-(1,1,2,2-tetrafluoroethoxy)benzene",C8H5NOF4Cl2,278.0,276.9684,FC(C(Oc1c(Cl)cc(cc1Cl)N)(F)F)F,3.46,3.51,"InChI=1S/C8H5Cl2F4NO/c9-4-1-3(15)2-5(10)6(4)16-8(13,14)7(11)12/h1-2,7H,15H2",JIPDPVQPKLVDIU-UHFFFAOYSA-N,5463763,DTXSID30420176
746,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",958872-63-4,"1-[2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)propoxy]propan-2-ol; 1-{[1-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)propan-2-yl]oxy}propan-2-ol; 2-[2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)propoxy]propan-1-ol; 2-{[1-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)propan-2-yl]oxy}propan-1-ol",C16H30O3,270.4,270.2195,CC(COC(COC1CC2C(C1(C)CC2)(C)C)C)O,2.73,2.73,"InChI=1S/C16H30O3/c1-11(17)9-18-12(2)10-19-14-8-13-6-7-16(14,5)15(13,3)4/h11-14,17H,6-10H2,1-5H3",XXONJRZYFPNDGD-UHFFFAOYSA-N,66810189,-
747,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",18084-64-5,"1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane",C36H44N4,532.8,532.3566,c1ccc(cc1)CN1CCN(CCN(CCN(CC1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1,0.13,4.96,"InChI=1S/C36H44N4/c1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h1-20H,21-32H2",VXOJKUWHCFFUCO-UHFFFAOYSA-N,428363,DTXSID30330261
748,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",346709-25-9,"2,6,8-triamino-4H,10H-pyrimido[5,4-g]pteridin-4-one; pyrimido[5,4-g]pteridine-2,4,6,8-tetramine",C7H8O3S,172.2,172.0194,Cc1ccc(cc1)S(=O)(=O)O,-0.71,-0.71,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",JOXIMZWYDAKGHI-UHFFFAOYSA-N,6101,DTXSID0026701
749,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",144163-97-3,"4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate",C11H8N2O5S,280.3,280.0154,O=C(Oc1ccc(cc1)N(=O)=O)OCc1cncs1,2.65,2.66,"InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2",FTEKBGGQRNJIPQ-UHFFFAOYSA-N,9882147,DTXSID10432333
750,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1016986-95-0,"7-{2-[2-(2-{5-cyano-4-methyl-2,6-bis[(4-sulfophenyl)amino]pyridin-3-yl}diazen-1-yl)-4-(naphthalen-2-yl)-1,3-thiazol-5-yl]diazen-1-yl}naphthalene-1,3,5-trisulfonic acid trilithium hydride disodium hydride",C43H31N9O15S6,1106.1,1105.0264,N#Cc1c(Nc2ccc(cc2)S(=O)(=O)[O-])nc(c(c1C)/N=N/c1sc(c(n1)Cc1ccc2c(c1)cccc2)/N=N/c1cc2c(c(c1)S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc(cc1)S(=O)(=O)[O-],3.47,3.47,"InChI=1S/C43H31N9O15S6/c1-23-35(22-44)40(45-27-8-12-30(13-9-27)69(53,54)55)48-41(46-28-10-14-31(15-11-28)70(56,57)58)39(23)50-52-43-47-36(17-24-6-7-25-4-2-3-5-26(25)16-24)42(68-43)51-49-29-18-33-34(37(19-29)72(62,63)64)20-32(71(59,60)61)21-38(33)73(65,66)67/h2-16,18-21H,17H2,1H3,(H2,45,46,48)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/p-5/b51-49+,52-50+",QACFLNPTXGSJFC-BILXIUEVSA-I,0,-
751,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1132-95-2,"1,1-diisopropoxycyclohexane",C12H24O2,200.3,200.1776,CC(OC1(CCCCC1)OC(C)C)C,2.04,2.04,"InChI=1S/C12H24O2/c1-10(2)13-12(14-11(3)4)8-6-5-7-9-12/h10-11H,5-9H2,1-4H3",PLNTYOACSMHWBN-UHFFFAOYSA-N,11745673,DTXSID10471707
752,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",89402-43-7,"5-chloro-2,3-difluoropyridine",C5H2NF2Cl,149.5,148.9844,Clc1cnc(c(c1)F)F,3.07,4.34,InChI=1S/C5H2ClF2N/c6-3-1-4(7)5(8)9-2-3/h1-2H,PERMDYZFNQIKBL-UHFFFAOYSA-N,2783248,DTXSID001008801
753,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",77-09-8,phenolphthalein,C20H14O4,318.3,318.0892,Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,5.72,5.79,"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",KJFMBFZCATUALV-UHFFFAOYSA-N,4764,DTXSID0021125
754,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",89604-92-2,2-mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate,C20H22N4O4S3,478.6,478.0803,Nc1scc(n1)C(=NOC(C(=O)OC(C)(C)C)(C)C)C(=O)Sc1nc2c(s1)cccc2,-4.43,-4.42,"InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)",RCZJVHXVCSKDKB-UHFFFAOYSA-N,53395272,-
755,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",117-61-3,"benzidine-2,2'-disulphonic acid",C12H12N2O6S2,344.4,344.0137,Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,5.21,5.21,"InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)",MBJAPGAZEWPEFB-UHFFFAOYSA-N,8337,DTXSID3024572
756,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2422-91-5,methylidynetri-p-phenylene triisocyanate,C22H13N3O3,367.4,367.0957,O=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O,-2.57,-2.52,"InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H",LTIKIBFTASQKMM-UHFFFAOYSA-N,75500,DTXSID7062401
757,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",354-38-1,"2,2,2-trifluoroacetamide",C2H2NOF3,113.0,113.0088,NC(=O)C(F)(F)F,0.1,0.33,"InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)",NRKYWOKHZRQRJR-UHFFFAOYSA-N,67717,DTXSID1059868
758,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",53-84-9,nadide,C21H28N7O14P2,664.4,664.1170,OC1C(COP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2ncnc3N)O)[O-])OC(C1O)[n+]1cccc(c1)C(=O)N,-11.41,-11.41,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)",BAWFJGJZGIEFAR-UHFFFAOYSA-N,925,-
759,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",84852-49-3,"[[(phosphonomethyl)imino]bis[ethylenenitrilobis(methylene)]]tetrakisphosphonic acid, potassium salt",C9H28N3O15P5,573.2,573.0209,[O-]P(=O)(CN(CCN(CP(=O)(O)[O-])CP(=O)(O)[O-])CCN(CP(=O)(O)[O-])CP(=O)(O)[O-])O,-21.65,-14.96,"InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-5",DUYCTCQXNHFCSJ-UHFFFAOYSA-I,145865719,-
760,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",29920-31-8,"dimethyl 5-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azoterephthalate",C21H19N5O7,453.4,453.1285,COC(=O)c1cc(N=NC(C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)C(=O)C)cc(c1)C(=O)OC,2.7,2.7,"InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-13-4-5-15-16(9-13)24-21(31)23-15)26-25-14-7-11(19(29)32-2)6-12(8-14)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)",IHRACTUONPFMSI-UHFFFAOYSA-N,121754,DTXSID40865519
761,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52846-56-7,"N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxobutyramide",C17H14N6O5,382.3,382.1026,Oc1nc2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)N(=O)=O,2.47,3.13,"InChI=1S/C17H14N6O5/c1-9(24)15(22-21-10-2-5-12(6-3-10)23(27)28)16(25)18-11-4-7-13-14(8-11)20-17(26)19-13/h2-8,15H,1H3,(H,18,25)(H2,19,20,26)",HXXOOSWHCMYQQV-UHFFFAOYSA-N,103697,DTXSID20866286
762,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",35249-89-9,Ammonium glycolate ,C2H4O3,76.1,76.0160,[O-]C(=O)CO,-4.57,-4.44,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1",AEMRFAOFKBGASW-UHFFFAOYSA-M,5460308,-
763,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3380-30-1,5-chloro-2-(4-chlorophenoxy)phenol,C12H8O2Cl2,255.1,253.9901,Clc1ccc(cc1)Oc1ccc(cc1O)Cl,2.47,4.17,"InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H",BYNQFCJOHGOKSS-UHFFFAOYSA-N,18807,DTXSID80187464
764,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",950782-86-2,"N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1RS)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine",C16H20N5F,301.4,301.1703,Nc1nc(nc(n1)C(F)C)N[C@@H]1[C@@H](C)Cc2c1cc(C)cc2,3.14,4.06,"InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)/t9-,10?,13+/m0/s1",YFONKFDEZLYQDH-BOURZNODSA-N,44146693,DTXSID0058223
765,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",82203-23-4,"(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol ",C20H20O6Cl2,427.3,426.0637,OCC(C1OC(OC2C1OC(OC2)c1ccc(cc1)Cl)c1ccc(cc1)Cl)O,3.81,3.81,"InChI=1S/C20H20Cl2O6/c21-13-5-1-11(2-6-13)19-25-10-16-18(28-19)17(15(24)9-23)27-20(26-16)12-3-7-14(22)8-4-12/h1-8,15-20,23-24H,9-10H2",UKCCBSOTIRNHAZ-UHFFFAOYSA-N,22051913,-
766,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",474510-57-1,2-hydroxy-1-(4-(4-(2-hydroxy-2-methylpropionyl)benzyl)phenyl)-2-methylpropan-1-one,C21H24O4,340.4,340.1675,O=C(C(O)(C)C)c1ccc(cc1)Cc1ccc(cc1)C(=O)C(O)(C)C,3.55,3.55,"InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3",PCKZAVNWRLEHIP-UHFFFAOYSA-N,22019754,DTXSID40621591
767,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",105812-81-5,(-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine,C13H18NOF,223.3,223.1372,OCC1CN(C)CCC1c1ccc(cc1)F,-1.91,0.19,"InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3",CXRHUYYZISIIMT-UHFFFAOYSA-N,10176880,-
768,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",87-02-5,7-amino-4-hydroxynaphthalene-2-sulphonic acid,C10H9NO4S,239.2,239.0252,Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O,-2.46,-1.37,"InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)",KYARBIJYVGJZLB-UHFFFAOYSA-N,6868,DTXSID7026520
769,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",63450-43-1,sodium 3-methylsulphanilate,C7H9NO3S,187.2,187.0303,Nc1ccc(cc1C)S(=O)(=O)[O-],-1.54,-1.54,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)/p-1",WQTCZINVPXJNEL-UHFFFAOYSA-M,6994144,-
770,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",88-74-4,2-nitroaniline,C6H6N2O2,138.1,138.0429,O=N(=O)c1ccccc1N,1.73,1.73,"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",DPJCXCZTLWNFOH-UHFFFAOYSA-N,6946,DTXSID1025726
771,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",42019-78-3,4-chloro-4'-hydroxybenzophenone,C13H9O2Cl,232.7,232.0291,c1cc(ccc1C(=O)c2ccc(cc2)Cl)O,1.86,3.57,"InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H",RUETVLNXAGWCDS-UHFFFAOYSA-N,123504,DTXSID4047961
772,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",85-27-8,"4-(1-phenylethyl)benzene-1,3-diol",C14H14O2,214.3,214.0994,Oc1ccc(c(c1)O)C(c1ccccc1)C,3.06,3.74,"InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3",PQSXNIMHIHYFEE-UHFFFAOYSA-N,11171903,-
773,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",301-04-2,lead di(acetate),C2H4O2,60.1,60.0211,[O-]C(=O)C,-3.75,-3.08,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",QTBSBXVTEAMEQO-UHFFFAOYSA-M,175,DTXSID1037694
774,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",131766-73-9,A mixture of: trans-4-acetoxy-4-methyl-2-propyl-tetrahydro-2H-pyran; cis-4-acetoxy-4-methyl-2-propyl-tetrahydro-2H-pyran,C11H20O3,200.3,200.1412,CCCC1OCCC(C1)(C)OC(=O)C,1.55,1.55,"InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3",GURYYNWDVKXZAT-UHFFFAOYSA-N,57483300,DTXSID80888944
775,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",20262-58-2,disodium 6-acetamido-4-hydroxy-3-[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonate,C20H19N3O11S3,573.6,573.0182,CC(=O)Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-],-2.94,-2.91,"InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2",INOIOAWTVPHTCJ-UHFFFAOYSA-L,135883862,-
776,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13909-63-2,1-phenyl-3-(p-toluenesulfonyl)urea,C14H14N2O3S,290.3,290.0725,O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ccccc1,2.05,2.05,"InChI=1S/C14H14N2O3S/c1-11-7-9-13(10-8-11)20(18,19)16-14(17)15-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16,17)",BBQLCKFJEDETJU-UHFFFAOYSA-N,847415,DTXSID60877497
777,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",99817-36-4,"2,4-dichloro-3-ethyl-6-nitrophenol",C8H7NO3Cl2,236.0,234.9803,CCc1c(Cl)cc(c(c1Cl)O)N(=O)=O,1.81,1.86,"InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3",YTVCECQSAPGJBB-UHFFFAOYSA-N,7020339,DTXSID40888783
778,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",154212-59-6,"4-nitrophenyl 1,3-thiazol-5-ylmethylcarbonate hydrochloride",C11H8N2O5S,280.3,280.0154,O=C(Oc1ccc(cc1)N(=O)=O)OCc1cncs1,2.65,2.66,"InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2",FTEKBGGQRNJIPQ-UHFFFAOYSA-N,9882147,DTXSID10432333
779,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12225-08-0,"N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[[2,5-dimethoxy-4-[(methylamino)sulphonyl]phenyl]azo]naphthalene-2-carboxamide",C27H24N6O7S,576.6,576.1427,COc1cc(c(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)nc([nH]2)O)OC)S(=O)(=O)NC,2.55,4.32,"InChI=1S/C27H24N6O7S/c1-28-41(37,38)23-13-21(39-2)20(12-22(23)40-3)32-33-24-16-7-5-4-6-14(16)10-17(25(24)34)26(35)29-15-8-9-18-19(11-15)31-27(36)30-18/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)",UYYYMGPWQPIMAL-UHFFFAOYSA-N,82983,DTXSID0065278
780,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52277-71-1,hydrogen [1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-)][1-[(2-hydroxy-5-nitrophenyl)azo]-2-naphtholato(2-)]chromate(1-),C16H11N3O4,309.3,309.0750,O=C1C=CC(=CC1=NN=C1C(=O)C=Cc2c1cccc2)N([O-])[O-],1.68,1.68,InChI=1S/C16H9N3O4/c20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21/h1-9H/q-2,KHIZZGILBSCISO-UHFFFAOYSA-N,162160,-
781,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3159-07-7,"2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one",C13H9NOS,227.3,227.0405,O=C1Nc2ccccc2Sc2c1cccc2,3.28,3.28,"InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)",RTERDTBXBYNZIS-UHFFFAOYSA-N,374829,DTXSID10953553
782,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",76359-37-0,"trisodium [3-{(E)-[4-{[6-anilino-1-(hydroxy-¿O)-3-sulfo-2-naphthyl]diazenyl-¿N1}-5-(hydroxy-¿O)-2-methylphenyl]diazenyl}naphthalene-1,5-disulfonato(5-)]cuprate(3-)",C33H23N5O11S3Cu,825.3,763.0713,Cc1cc2c(cc1N=Nc1cc3c(c(c1)S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])[O-][Cu+2]1[N]2=Nc2c([O-]1)c1ccc(cc1cc2S(=O)(=O)[O-])Nc1ccccc1, ,,"InChI=1S/C33H25N5O11S3.Cu/c1-18-12-27(28(39)17-26(18)36-35-22-15-25-24(30(16-22)51(44,45)46)8-5-9-29(25)50(41,42)43)37-38-32-31(52(47,48)49)14-19-13-21(10-11-23(19)33(32)40)34-20-6-3-2-4-7-20;/h2-17,34,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);/q;+2/p-5/b36-35?,38-37+;",CNNZEVFVEOYQOU-CMAUUONYSA-I,138394529,DTXSID00893696
783,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",126851-40-9,"monosodium aqua-[5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)azo]phenyl]azo]-2-naphthalensulfonate], iron complex",C22H15N6O10SFe,611.3,554.0492,Oc1cc2O[Fe]3N(c2cc1/N=N\c1cccc2c1ccc(c2)S(O)(O)O)Nc1c(O3)c(cc(c1)N(=O)=O)N(=O)=O,4.61,4.75,"InChI=1S/C22H17N6O10S.Fe/c29-20-10-21(30)17(25-26-18-7-12(27(32)33)8-19(22(18)31)28(34)35)9-16(20)24-23-15-3-1-2-11-6-13(39(36,37)38)4-5-14(11)15;/h1-10H,(H7-,23,24,25,26,29,30,31,36,37,38);/q-1;+3/p-2",ZIFDCJMDADKNSF-UHFFFAOYSA-L,0,-
784,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98967-40-9,"N-(2,6-difluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide",C12H9N5O2F2S,325.3,325.0445,Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc1c(F)cccc1F,1.02,1.78,"InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3",RXCPQSJAVKGONC-UHFFFAOYSA-N,91759,DTXSID4032615
785,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",70643-20-8,"[4-(2-hydroxyethoxy)-1,3-phenylene]diammonium sulphate",C8H12N2O2,168.2,168.0899,OCCOc1ccc(cc1[N+])[N+],-2.54,-2.54,"InChI=1S/C8H8N2O2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4H2/q+2",SWVLMAJRQCVOOY-UHFFFAOYSA-N,0,-
786,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",35636-63-6,"dimethyl 2-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]terephthalate",C21H19N5O7,453.4,453.1285,COC(=O)c1ccc(cc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C)C(=O)OC,2.7,2.7,"InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-12-5-7-14-16(9-12)24-21(31)23-14)26-25-15-8-11(19(29)32-2)4-6-13(15)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)",KEZJTZQNDCLRDB-UHFFFAOYSA-N,118250,DTXSID10865783
787,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",56309-94-5,"4-(1,4-dioxa-spiro[4.5]dec-8-yl)-cyclohexanone",C14H22O3,238.3,238.1569,O=C1CCC(CC1)C1CCC2(CC1)OCCO2,2.46,2.46,"InChI=1S/C14H22O3/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-12H,1-10H2",ZNWLFTSPNBLXGL-UHFFFAOYSA-N,810913,DTXSID10355639
788,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",204255-06-1,"ethyl (3R,4R,5S)-5-azido-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate",C16H26N4O4,338.4,338.1954,CCOC(=O)C1=CC(OC(CC)CC)C(C(C1)N=N#N)NC(=O)C,2.24,2.24,"InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)",MPTCBJSPQVJIPZ-UHFFFAOYSA-N,53423532,-
789,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",20837-86-9,lead cyanamidate,CH2N2,42.0,42.0218,[N-]=C=[N-],-0.39,-0.25,InChI=1S/CN2/c2-1-3/q-2,YNPNDPSDUHYDEO-UHFFFAOYSA-N,56955907,-
790,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",58890-25-8,"3,3'-dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea",C27H36N4O2,448.6,448.2838,O=C(Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)NC1CCCCC1)NC1CCCCC1,5.92,5.92,"InChI=1S/C27H36N4O2/c32-26(28-22-7-3-1-4-8-22)30-24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)31-27(33)29-23-9-5-2-6-10-23/h11-18,22-23H,1-10,19H2,(H2,28,30,32)(H2,29,31,33)",SGXPOLBQSKXTKY-UHFFFAOYSA-N,352756,DTXSID90326423
791,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",42031-28-7,"trans-2-isopropyl-5-carboxy-1,3-dioxane",C8H14O4,174.2,174.0892,CC(C1OC[C@H](CO1)C(=O)O)C,-2.5,-2,"InChI=1S/C8H14O4/c1-5(2)8-11-3-6(4-12-8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-,8?",LAMFNZWIXHJCMW-TVQXPNADSA-N,0,-
792,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",24424-99-5,di(tert-butyl) carbonate,C10H18O5,218.2,218.1154,O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,3.03,3.03,"InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3",DYHSDKLCOJIUFX-UHFFFAOYSA-N,90495,DTXSID4051904
793,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",100-01-6,4-nitroaniline,C6H6N2O2,138.1,138.0429,Nc1ccc(cc1)N(=O)=O,1.08,1.08,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",TYMLOMAKGOJONV-UHFFFAOYSA-N,7475,DTXSID8020961
794,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",118289-55-7,"6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one",C10H9NOCl2,230.1,229.0061,ClCCc1cc2CC(=O)Nc2cc1Cl,2.55,2.55,"InChI=1S/C10H9Cl2NO/c11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h3,5H,1-2,4H2,(H,13,14)",ZTQQXEPZEYIVDK-UHFFFAOYSA-N,10609474,DTXSID50442471
795,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",75490-39-0,"2,2,4-trimethyl-4-phenyl-butane-nitrile",C13H17N,187.3,187.1361,CC(c1ccccc1)CC(C#N)(C)C,3.94,3.94,"InChI=1S/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3",GWCCFAFCQHECBM-UHFFFAOYSA-N,156605,DTXSID2052499
796,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",96-96-8,2-nitro-p-anisidine,C7H8N2O3,168.2,168.0535,COc1ccc(c(c1)N(=O)=O)N,1.58,1.58,"InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",QFMJFXFXQAFGBO-UHFFFAOYSA-N,66793,DTXSID3044750
797,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",124655-09-0,".sc.d.sc.-erythro-hexanoic acid 2,4-dideoxy-3,5-O-(1-methylethylidene)-1,1-dimethylethylester",C13H24O5,260.3,260.1624,OCC1CC(CC(=O)OC(C)(C)C)OC(O1)(C)C,0.9,0.9,"InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3",CFRUAOXMCVQMFP-UHFFFAOYSA-N,15614600,-
798,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",34640-92-1,"2,2-diethoxy-N,N-dimethylacetamide",C8H17NO3,175.2,175.1208,CCOC(C(=O)N(C)C)OCC,0.31,0.31,"InChI=1S/C8H17NO3/c1-5-11-8(12-6-2)7(10)9(3)4/h8H,5-6H2,1-4H3",ZFCXPRXCTKPYEO-UHFFFAOYSA-N,542750,-
799,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",104797-47-9,"(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino acetate",C14H10N4O3S3,378.4,377.9915,CC(=O)ON=C(c1csc(n1)N)C(=O)Sc1nc2c(s1)cccc2,3.8,3.88,"InChI=1S/C14H10N4O3S3/c1-7(19)21-18-11(9-6-22-13(15)16-9)12(20)24-14-17-8-4-2-3-5-10(8)23-14/h2-6H,1H3,(H2,15,16)",YFYDYMYITUSDEE-UHFFFAOYSA-N,53394802,-
800,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",153719-38-1,"N-nitro-N-(3-methyl-3,6-dihydro-2H-1,3,5-oxadiazin-4-yl)amine",C4H8N4O3,160.1,160.0596,O=N(=O)NC1=NCOCN1C,-0.64,-0.06,"InChI=1S/C4H8N4O3/c1-7-3-11-2-5-4(7)6-8(9)10/h2-3H2,1H3,(H,5,6)",GAYLOVDFGKQKCJ-UHFFFAOYSA-N,10888198,DTXSID30447146
801,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",215917-77-4,N-{2-[(phenylcarbamoyl)amino]phenyl}benzenesulfonamide ,C19H17N3O3S,367.4,367.0991,O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)Nc1ccccc1,3.3,3.91,"InChI=1S/C19H17N3O3S/c23-19(20-15-9-3-1-4-10-15)21-17-13-7-8-14-18(17)22-26(24,25)16-11-5-2-6-12-16/h1-14,22H,(H2,20,21,23)",BGLZECVIKIGPIF-UHFFFAOYSA-N,10044483,DTXSID401020194
802,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",23911-85-5,"2,2''-dihydroxy-4,4''-(2-hydroxy-propane-1,3-diyldioxy)dibenzophenone",C29H24O7,484.5,484.1522,OC(COc1ccc(cc1O)C(=O)c1ccccc1)COc1ccc(cc1O)C(=O)c1ccccc1,3.62,5.13,"InChI=1S/C29H24O7/c30-23(17-35-26-13-11-21(15-24(26)31)28(33)19-7-3-1-4-8-19)18-36-27-14-12-22(16-25(27)32)29(34)20-9-5-2-6-10-20/h1-16,23,30-32H,17-18H2",PBNBZQWVFQIACG-UHFFFAOYSA-N,19795380,-
803,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7381-13-7,"1,1'-(1,3-Phenylenedicarbonyl)diazepan-2-one",C20H24N2O4,356.4,356.1736,O=C1CCCCCN1C(=O)c1cccc(c1)C(=O)N1CCCCCC1=O,2.33,2.33,"InChI=1S/C20H24N2O4/c23-17-10-3-1-5-12-21(17)19(25)15-8-7-9-16(14-15)20(26)22-13-6-2-4-11-18(22)24/h7-9,14H,1-6,10-13H2",HXZRLUTUNSQNCG-UHFFFAOYSA-N,81857,DTXSID60864049
804,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",51762-67-5,3-Nitrophthalonitrile,C8H3N3O2,173.1,173.0225,N#Cc1cccc(c1C#N)N(=O)=O,1.63,1.63,InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H,UZJZIZFCQFZDHP-UHFFFAOYSA-N,162652,DTXSID5073531
805,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",21145-77-7,"1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthyl)ethan-1-one",C18H26O,258.4,258.1984,CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,4.96,4.96,"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",DNRJTBAOUJJKDY-UHFFFAOYSA-N,89440,DTXSID7041544
806,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",814-80-2,calcium dilactate,C3H6O3,90.1,90.0317,[O-]C(=O)C(O)C,-4,-3.78,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1",JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435,DTXSID10873500
807,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",27794-93-0,"[nitrilotris(methylene)]trisphosphonic acid, potassium salt",C3H12NO9P3,299.0,298.9725,[O-]P(=O)(CN(CP(=O)(O)[O-])CP(=O)(O)[O-])O,-15.37,-10.35,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)/p-3",YDONNITUKPKTIG-UHFFFAOYSA-K,58616434,-
808,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",284461-73-0,4-(4-((((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)AMINO)CARBONYL)AMINO)PHENOXY)-N-METHYL-2-PYRIDINECARBOXAMIDE,C21H16N4O3F3Cl,464.8,464.0863,CNC(=O)c1nccc(c1)Oc1ccc(cc1)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl,4.3,4.34,"InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)",MLDQJTXFUGDVEO-UHFFFAOYSA-N,216239,DTXSID7041128
809,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",756-12-7,"1,1,1,3,4,4,4-heptafluoro-3-(trifluoromethyl)butan-2-one",C5OF10,266.0,265.9789,O=C(C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F,3.51,3.51,"InChI=1S/C5F10O/c6-2(4(10,11)12,5(13,14)15)1(16)3(7,8)9",ABQIAHFCJGVSDJ-UHFFFAOYSA-N,14175377,DTXSID60556977
810,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",134841-35-3,potassium N-(1-methoxy-1-oxobut-2-en-3-yl)valinate,C10H17NO4,215.2,215.1158,COC(=O)C=C(NC(C(=O)[O-])C(C)C)C,-2.4,-1.92,"InChI=1S/C10H17NO4/c1-6(2)9(10(13)14)11-7(3)5-8(12)15-4/h5-6,9,11H,1-4H3,(H,13,14)/p-1",GAYMHZMMPVUVHI-UHFFFAOYSA-M,0,-
811,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",89-62-3,2-nitro-p-toluidine,C7H8N2O2,152.2,152.0586,Cc1ccc(c(c1)N(=O)=O)N,2.25,2.25,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",DLURHXYXQYMPLT-UHFFFAOYSA-N,6978,DTXSID2025632
812,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",96-93-5,3-amino-4-hydroxy-5-nitrobenzenesulphonic acid,C6H6N2O6S,234.2,233.9947,O=N(=O)c1cc(cc(c1O)N)S(=O)(=O)O,-4.39,-3.23,"InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)",RHPXYZMDLOJTFF-UHFFFAOYSA-N,3844407,DTXSID5074846
813,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98-44-2,"2-aminobenzene-1,4-disulphonic acid",C6H7NO6S2,253.2,252.9715,Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O,-5.25,-5.25,"InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)",LDCCBULMAFILCT-UHFFFAOYSA-N,60988,DTXSID8044751
814,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",99-59-2,5-nitro-o-anisidine,C7H8N2O3,168.2,168.0535,COc1ccc(cc1N)N(=O)=O,0.92,0.93,"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3",NIPDVSLAMPAWTP-UHFFFAOYSA-N,7447,DTXSID0020943
815,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",118-88-7,4-aminotoluene-2-sulphonic acid,C7H9NO3S,187.2,187.0303,Nc1ccc(c(c1)S(=O)(=O)O)C,-1.54,-1.53,"InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",BRKFTWHPLMMNHF-UHFFFAOYSA-N,67054,DTXSID0044523
816,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",120-00-3,"4'-amino-2',5'-diethoxybenzanilide",C17H20N2O3,300.4,300.1474,CCOc1cc(N)c(cc1NC(=O)c1ccccc1)OCC,2.49,2.63,"InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)",CNXZLZNEIYFZGU-UHFFFAOYSA-N,67108,DTXSID8059504
817,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",137-51-9,"4-aminobenzene-1,3-disulphonic acid",C6H7NO6S2,253.2,252.9715,Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O,-5.25,-5.25,"InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)",IMUUNYPYNWXUBO-UHFFFAOYSA-N,67304,DTXSID4059675
818,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",372-31-6,"ethyl 4,4,4-trifluoroacetoacetate",C6H7O3F3,184.1,184.0347,CCOC(=O)CC(=O)C(F)(F)F,-0.17,1.55,"InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3",OCJKUQIPRNZDTK-UHFFFAOYSA-N,67793,DTXSID5059905
819,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2494-88-4,2-[(3-aminophenyl)sulphonyl] hydrogensulphate,C8H11NO6S2,281.3,281.0028,Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)[O-],-2.87,-2.87,"InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)/p-1",BCLOBWIFURSERL-UHFFFAOYSA-M,21889398,-
820,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",27375-52-6,N-[4-[(2-hydroxyethyl)sulphonyl]phenyl]acetamide,C10H13NO4S,243.3,243.0565,OCCS(=O)(=O)c1ccc(cc1)NC(=O)C,-0.49,-0.49,"InChI=1S/C10H13NO4S/c1-8(13)11-9-2-4-10(5-3-9)16(14,15)7-6-12/h2-5,12H,6-7H2,1H3,(H,11,13)",XIICKRYAUAVEQS-UHFFFAOYSA-N,33798,DTXSID4067305
821,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",41687-30-3,2-[(3-nitrophenyl)sulphonyl]ethanol,C8H9NO5S,231.2,231.0201,OCCS(=O)(=O)c1cccc(c1)N(=O)=O,0.22,0.22,"InChI=1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2",VMORQDKKMBAQPJ-UHFFFAOYSA-N,170561,DTXSID2068343
822,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",79992-76-0,Magnesium bis(2-ethylbutanoate),C6H12O2,116.2,116.0837,CCC(C(=O)[O-])CC,-1.6,-0.51,"InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1",OXQGTIUCKGYOAA-UHFFFAOYSA-M,6950112,-
823,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",220410-74-2,"1,4-dihydroxy-2,2,6,6-tetramethyl piperidinium-2-hydroxy-1,2,3-propanetricarboxylate",C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
824,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",423165-13-3,"8-BENZYL-3-EXO-(3-ISOPROPYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO[3.2.1]OCTANE",C20H28N4,324.5,324.2314,Cc1nnc(n1C1CC2CCC(C1)N2Cc1ccccc1)C(C)C,-0.63,1.19,"InChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3",YHGHRIAZABSSGB-UHFFFAOYSA-N,9967061,-
825,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13963-57-0,"aluminium tris(2,4-pentanedionato-O,O')",C5H8O2,100.1,100.0524,[O-]C(=CC(=O)C)C,-0.01,0.34,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/p-1",POILWHVDKZOXJZ-UHFFFAOYSA-M,161213,-
826,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",27311-52-0,4-amino-2-[(5-amino-2-hydroxyphenyl)methyl]phenol dihydrochloride,C13H14N2O2,230.3,230.1055,Oc1ccc(cc1Cc1cc(N)ccc1O)N,-0.81,1.75,"InChI=1S/C13H14N2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5,14-15H2",HLIGKHFHQXRAOX-UHFFFAOYSA-N,10176981,DTXSID30213808
827,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",924626-15-3,"Reaction mass of (2E)-2-Benylidene-5,6-dimethoxy-3,3-dimethylindan-1-one and (2Z)-2-Benylidene-5,6-dimethoxy-3,3-dimethylindan-1-one",C20H20O3,308.4,308.1412,COc1cc2c(cc1OC)C(=O)C(=Cc1ccccc1)C2(C)C,4.16,4.16,"InChI=1S/C20H20O3/c1-20(2)15-12-18(23-4)17(22-3)11-14(15)19(21)16(20)10-13-8-6-5-7-9-13/h5-12H,1-4H3",HBYIQDKCUUZHBO-UHFFFAOYSA-N,66647880,-
828,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5571-36-8,Estradiene dione-3-keta,C20H26O3,314.4,314.1882,O=C1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC1(C2)OCCO1,3.08,3.08,"InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1",XUOQKQRMICQUQC-AOIWGVFYSA-N,7076399,DTXSID30427741
829,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2611-82-7,"trisodium 1-(1-naphthylazo)-2-hydroxynaphthalene-4',6,8-trisulphonate",C20H14N2O10S3,538.5,537.9811,O=C1C=Cc2c(/C/1=N/Nc1ccc(c3c1cccc3)S(=O)(=O)[O-])c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-],-1.09,-1.09,"InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3/b22-20+",KBXPFAMZTAAOQS-LSDHQDQOSA-K,0,-
830,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",769953-18-6,"lithium 3-[(3,4-dicyanophenyl)sulfanyl]propane-1-sulfonate.",C11H10N2O3S2,282.3,282.0133,N#Cc1cc(SCCCS(=O)(=O)[O-])ccc1C#N,3.32,3.32,"InChI=1S/C11H10N2O3S2/c12-7-9-2-3-11(6-10(9)8-13)17-4-1-5-18(14,15)16/h2-3,6H,1,4-5H2,(H,14,15,16)/p-1",UYDRJNSYZFYPMA-UHFFFAOYSA-M,0,-
831,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",156157-97-0,"Di(µ-2,2´,2´´-nitrilotris(ethanol)-diperchlorato)dinatrium",C12H24N2O6,292.3,292.1634,C1O[Na+]234[N](C1)(CCO2)CC[O]3[Na+]123[O]4CC[N]3(CCO2)CCO1, ,,InChI=1S/2C6H12NO3.2Na/c2*8-4-1-7(2-5-9)3-6-10;;/h2*1-6H2;;/q2*-2;2*+3,QGWSWOXVGSCAEL-UHFFFAOYSA-N,0,-
832,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52299-25-9,bis(nonafluorobutyl)phosphinic acid,C8HO2F18P,502.0,501.9427,FC(C(C(C(F)(F)F)(F)F)(F)F)(P(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O)F,0.39,0.92,"InChI=1S/C8HF18O2P/c9-1(10,5(17,18)19)3(13,14)7(23,24)29(27,28)8(25,26)4(15,16)2(11,12)6(20,21)22/h(H,27,28)",WAZIDHPTVNFDQG-UHFFFAOYSA-N,14169491,DTXSID60556851
833,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",49708-81-8,4-(4-chlorophenyl)cyclohexane-1-carboxylic acid,C13H15O2Cl,238.7,238.0761,OC(=O)C1CCC(CC1)c1ccc(cc1)Cl,2.42,2.74,"InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)",NXXDIEYTMQYWJU-UHFFFAOYSA-N,2735792,DTXSID80964358
834,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",139306-10-8,3-[(1S)-1-(Dimethylamino)ethyl]phenol,C10H15NO,165.2,165.1154,CCc1cccc(c1O)N(C)C,1.91,1.91,"InChI=1S/C10H15NO/c1-4-8-6-5-7-9(10(8)12)11(2)3/h5-7,12H,4H2,1-3H3",OLGRDOOTDYUPGU-UHFFFAOYSA-N,24820569,-
835,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7027-11-4,"3-cyano-3,5,5-trimethylcyclohexanone",C10H15NO,165.2,165.1154,N#CC1(C)CC(=O)CC(C1)(C)C,1.13,1.13,"InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3",JJDFVIDVSCYKDS-UHFFFAOYSA-N,99068,DTXSID8029284
836,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",87460-09-1,benzyl [hydroxy-(4-phenylbutyl)phosphinyl] acetate,C19H23O4P,346.4,346.1334,O=C(CP(=O)(CCCCc1ccccc1)O)OCc1ccccc1,2.17,2.17,"InChI=1S/C19H23O4P/c20-19(23-15-18-12-5-2-6-13-18)16-24(21,22)14-8-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,14-16H2,(H,21,22)",GVDMCYBWLREELG-UHFFFAOYSA-N,13187470,DTXSID40525888
837,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",224789-21-3,"2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3H)-one ",C17H20N4O2,312.4,312.1586,CCCc1nc(c2n1[nH]c(nc2=O)c1ccccc1OCC)C,5.16,5.16,"InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22)",YRRWQMBIMZMVDB-UHFFFAOYSA-N,135406983,DTXSID80433458
838,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",127-47-9,retinyl acetate,C22H30O3,342.5,342.2195,CC(=O)OC(=O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C,-4.41,-4.28,"InChI=1S/C22H30O3/c1-16(9-7-10-17(2)15-21(24)25-19(4)23)12-13-20-18(3)11-8-14-22(20,5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3",DJYTWZQQWMOATO-UHFFFAOYSA-N,53764071,-
839,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",59487-23-9,"4-[[5-[[[4-(aminocarbonyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide",C34H28N5O7Cl,654.1,653.1677,COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1OC)OC)C(=O)Nc1ccc(cc1)C(=O)N,1.27,1.27,"InChI=1S/C34H28ClN5O7/c1-45-27-13-10-20(33(43)37-21-11-8-18(9-12-21)32(36)42)15-26(27)39-40-30-22-7-5-4-6-19(22)14-23(31(30)41)34(44)38-25-16-24(35)28(46-2)17-29(25)47-3/h4-17,41H,1-3H3,(H2,36,42)(H,37,43)(H,38,44)",DZYFEMTUCDZMSP-UHFFFAOYSA-N,62154,-
840,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",50-24-8,prednisolone,C21H28O5,360.5,360.1937,OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,4.69,4.85,"InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",OIGNJSKKLXVSLS-VWUMJDOOSA-N,5755,DTXSID9021184
841,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",12236-64-5,N-[4-(acetylamino)phenyl]-4-[[5-(aminocarbonyl)-2-chlorophenyl]azo]-3-hydroxynaphthalene-2-carboxamide,C26H20N5O4Cl,501.9,501.1204,CC(=O)Nc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(=O)N,0.16,1.13,"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)",UHZVOVCIPHZPEI-UHFFFAOYSA-N,82995,DTXSID4065288
842,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52238-92-3,"N,N'-(2,5-dichloro-1,4-phenylene)bis[4-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-3-hydroxynaphthalene-2-carboxamide]",C42H22N6O4F6Cl4,930.5,928.0361,Clc1cc(NC(=O)c2cc3ccccc3c(c2O)N=Nc2cc(ccc2Cl)C(F)(F)F)c(cc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(F)(F)F)Cl,4.11,4.11,"InChI=1S/C42H22Cl4F6N6O4/c43-27-11-9-21(41(47,48)49)15-33(27)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)39(61)53-31-17-30(46)32(18-29(31)45)54-40(62)26-14-20-6-2-4-8-24(20)36(38(26)60)58-56-34-16-22(42(50,51)52)10-12-28(34)44/h1-18,59-60H,(H,53,61)(H,54,62)",GEVPMCITMSGJKL-UHFFFAOYSA-N,104133,DTXSID7052159
843,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",194805-07-7,"ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxo-1,4-dihydroquinoline-3-carboxylate",C16H14NO4F2Br,402.2,401.0074,CCOC(=O)c1cn(C2CC2)c2c(c1=O)ccc(c2OC(F)F)Br,2.04,2.04,"InChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19/h5-8,16H,2-4H2,1H3",ZVUUANRFLJIZGV-UHFFFAOYSA-N,11732152,DTXSID50471266
844,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",89686-69-1,"2,2-di(tetrahydrofuryl)propane",C11H20O2,184.3,184.1463,CC(C1CCCO1)(C1CCCO1)C,-0.73,-0.36,"InChI=1S/C11H20O2/c1-11(2,9-5-3-7-12-9)10-6-4-8-13-10/h9-10H,3-8H2,1-2H3",FZLHAQMQWDDWFI-UHFFFAOYSA-N,551484,DTXSID10869029
845,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",108-26-9,"2,4-dihydro-5-methyl-3H-pyrazol-3-one",C4H6N2O,98.1,98.0480,O=C1NN=C(C1)C,3.37,3.37,"InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)",NHLAPJMCARJFOG-UHFFFAOYSA-N,7920,DTXSID2051554
846,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",58-22-0,testosterone,C19H28O2,288.4,288.2089,O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C,3.34,3.34,"InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",MUMGGOZAMZWBJJ-DYKIIFRCSA-N,6013,DTXSID8022371
847,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",51661-19-9,1-nitro-2-[2-(2-nitrophenoxy)ethoxy]benzene,C14H12N2O6,304.3,304.0695,O=N(=O)c1ccccc1OCCOc1ccccc1N(=O)=O,2.06,2.06,"InChI=1S/C14H12N2O6/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2",DEHTVRKGDUCXRF-UHFFFAOYSA-N,394580,DTXSID30963836
848,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",76-02-8,trichloroacetyl chloride,C2OCl4,181.8,179.8703,ClC(=O)C(Cl)(Cl)Cl,1,2.17,"InChI=1S/C2Cl4O/c3-1(7)2(4,5)6",PVFOMCVHYWHZJE-UHFFFAOYSA-N,6420,DTXSID9034070
849,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",95-64-7,"3,4-xylidine",C8H11N,121.2,121.0891,Nc1ccc(c(c1)C)C,1.44,2.17,"InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3",DOLQYFPDPKPQSS-UHFFFAOYSA-N,7248,DTXSID3026308
850,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",95-78-3,"2,5-xylidine",C8H11N,121.2,121.0891,Cc1ccc(c(c1)N)C,-5.27,-4.57,"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",VOWZNBNDMFLQGM-UHFFFAOYSA-N,7259,DTXSID3026306
851,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98-43-1,4-sulphoanthranilic acid,C7H7NO5S,217.2,217.0045,OC(=O)c1ccc(cc1N)S(=O)(=O)O,-2.02,-1.93,"InChI=1S/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",GRGSHONWRKRWGP-UHFFFAOYSA-N,66822,DTXSID4059172
852,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",99-34-3,"3,5-dinitrobenzoic acid",C7H4N2O6,212.1,212.0069,OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,1.08,1.29,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",VYWYYJYRVSBHJQ-UHFFFAOYSA-N,7433,DTXSID7059195
853,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",371-40-4,4-fluoroaniline,C6H6NF,111.1,111.0484,Nc1ccc(cc1)F,-7,-6.78,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",KRZCOLNOCZKSDF-UHFFFAOYSA-N,9731,DTXSID9022027
854,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3709-43-1,"disodium 4,4'-dinitrostilbene-2,2'-disulphonate",C14H10N2O10S2,430.4,429.9777,O=N(=O)c1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N(=O)=O,-2.2,-2.2,"InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/p-2",UETHPMGVZHBAFB-UHFFFAOYSA-L,4216510,-
855,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",5246-57-1,2-[(3-aminophenyl)sulphonyl]ethanol,C8H11NO3S,201.2,201.0460,OCCS(=O)(=O)c1cccc(c1)N,-0.56,-0.55,"InChI=1S/C8H11NO3S/c9-7-2-1-3-8(6-7)13(11,12)5-4-10/h1-3,6,10H,4-5,9H2",ASASRSMRAPYLQI-UHFFFAOYSA-N,78905,DTXSID4063741
856,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",872728-82-0,"N-[4-(5-OXO-4,5-DIHYDRO-1,2,4-OXADIAZOL-3-YL)PHENYL]GLYCINE",C10H9N3O4,235.2,235.0593,OC(=O)CNc1ccc(cc1)c1[nH]oc(=O)n1,-4.31,-3.93,"InChI=1S/C10H9N3O4/c14-8(15)5-11-7-3-1-6(2-4-7)9-12-10(16)17-13-9/h1-4,11H,5H2,(H,14,15)(H,12,13,16)",USTVSOSEROPCIX-UHFFFAOYSA-N,135414344,DTXSID00469375
857,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6364-17-6,"2,3-dihydro-2,2-dimethyl-1H-perimidine",C13H14N2,198.3,198.1157,CC1(C)Nc2cccc3c2c(N1)ccc3,2.3,2.32,"InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3",DETLTZYXZWIXIB-UHFFFAOYSA-N,72628,DTXSID0073370
858,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",96478-09-0,"2-[3-(2H-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate",C18H17N3O3,323.4,323.1270,CC(=C)C(=O)OCCc1ccc(c(c1)n1nc2c(n1)cccc2)O,2.87,4.26,"InChI=1S/C18H17N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11,22H,1,9-10H2,2H3",VCYCUECVHJJFIQ-UHFFFAOYSA-N,726893,DTXSID0072980
859,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",71119-22-7,sodium 3-morpholin-4-ylpropane-1-sulfonate,C7H15NO4S,209.3,209.0722,[O-]S(=O)(=O)CCCN1CCOCC1,-3.32,-2.95,"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1",DVLFYONBTKHTER-UHFFFAOYSA-M,3830057,-
860,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2001-94-7,dipotassium dihydrogen ethylenediaminetetraacetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2",KCXVZYZYPLLWCC-UHFFFAOYSA-L,31831,DTXSID70274933
861,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",284462-37-9,4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide,C13H13N3O2,243.3,243.1008,CNC(=O)c1nccc(c1)Oc1ccc(cc1)N,0.51,0.89,"InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17)",RXZZBPYPZLAEFC-UHFFFAOYSA-N,16655129,DTXSID10586507
862,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",298692-41-8,isopropyl (diaminophosphoryl) carbamate,C4H12N3O3P,181.1,181.0616,CC(OC(=O)NP(=O)(N)N)C,-1.44,-1.36,"InChI=1S/C4H12N3O3P/c1-3(2)10-4(8)7-11(5,6)9/h3H,1-2H3,(H5,5,6,7,8,9)",ZARZBWDSUPTESR-UHFFFAOYSA-N,15462548,-
863,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",96-67-3,3-amino-2-hydroxy-5-nitrobenzenesulphonic acid,C6H6N2O6S,234.2,233.9947,O=N(=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,-2.03,-1.77,"InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)",DQIVFTJHYKDOMZ-UHFFFAOYSA-N,4312530,DTXSID3024495
864,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",521284-22-0,(1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol hydrochloride,C16H20N2O,256.3,256.1576,Nc1ccc(cc1)CCNC[C@@H](c1ccccc1)O,-1.75,-0.09,"InChI=1S/C16H20N2O/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12,17H2/t16-/m0/s1",TUAHDMSPHZSMQN-INIZCTEOSA-N,52953008,-
865,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",90-51-7,6-amino-4-hydroxynaphthalene-2-sulphonic acid,C10H9NO4S,239.2,239.0252,Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O,-2.72,-1.39,"InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)",HBZVNWNSRNTWPS-UHFFFAOYSA-N,7022,DTXSID0026547
866,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",35077-00-0,"1,1,1-triethoxy-N,N-diethylsilanamine",C10H25NO3Si,235.4,235.1604,CCO[Si](N(CC)CC)(OCC)OCC,-1.65,-1.65,"InChI=1S/C10H25NO3Si/c1-6-11(7-2)15(12-8-3,13-9-4)14-10-5/h6-10H2,1-5H3",KOFGHHIZTRGVAF-UHFFFAOYSA-N,14150693,DTXSID3074577
867,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1017183-70-8,3-(4-fluorophenyl)-2-methylpropionylchloride,C10H10OFCl,200.6,200.0404,CC(C(=O)Cl)Cc1ccc(cc1)F,3.27,3.27,"InChI=1S/C10H10ClFO/c1-7(10(11)13)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3",HJOAOPVBPDCOFZ-UHFFFAOYSA-N,24264941,DTXSID30893609
868,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2403-89-6,"1,2,2,6,6-pentamethylpiperidin-4-ol",C10H21NO,171.3,171.1623,OC1CC(C)(C)N(C(C1)(C)C)C,-2.6,-1.72,"InChI=1S/C10H21NO/c1-9(2)6-8(12)7-10(3,4)11(9)5/h8,12H,6-7H2,1-5H3",NWHNXXMYEICZAT-UHFFFAOYSA-N,75472,DTXSID3044411
869,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",79815-20-6,"(S)-2,3-dihydro-1H-indole-2-carboxylic acid",C9H9NO2,163.2,163.0633,OC(=O)[C@@H]1Cc2c(N1)cccc2,-2.35,-1.86,"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",QNRXNRGSOJZINA-QMMMGPOBSA-N,2733920,-
870,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",28950-61-0,"tetrasodium 4,4'-bis[[4-morpholino-6-(p-sulphonatoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",C40H40N12O14S4,1041.1,1040.1670,[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])Nc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)N1CCOCC1)Nc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)N1CCOCC1,-4.5,-3.1,"InChI=1S/C40H40N12O14S4/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-4",NPURLJROFREPHW-UHFFFAOYSA-J,0,-
871,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",103300-91-0,"1-{2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(2,2,2-trifluoroacetamido)hexanoyl}pyrrolidine-2-carboxylic acid",C25H34N3O6F3,529.6,529.2400,CCOC(=O)C(NC(C(=O)N1CCCC1C(=O)O)CCCCNC(=O)C(F)(F)F)CCc1ccccc1,-1.35,-0.38,"InChI=1S/C25H34F3N3O6/c1-2-37-23(35)19(14-13-17-9-4-3-5-10-17)30-18(11-6-7-15-29-24(36)25(26,27)28)21(32)31-16-8-12-20(31)22(33)34/h3-5,9-10,18-20,30H,2,6-8,11-16H2,1H3,(H,29,36)(H,33,34)",WEPXGLCNGPXOQG-UHFFFAOYSA-N,14019395,-
872,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",100501-62-0,"ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate",C14H12NO3F3,299.2,299.0769,CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F,2.89,2.89,"InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3",LWLLHOVWIFISMG-UHFFFAOYSA-N,5140913,DTXSID80408707
873,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3753-18-2,"4,4'-Bis(methoxymethyl)biphenyl",C16H18O2,242.3,242.1307,COCc1ccc(cc1)c1ccc(cc1)COC,3.37,3.37,"InChI=1S/C16H18O2/c1-17-11-13-3-7-15(8-4-13)16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3",MODAACUAXYPNJH-UHFFFAOYSA-N,1519430,DTXSID60364039
874,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",23588-51-4,"2,2-Dimethyl-3-(morpholin-4-yl)propanal",C9H17NO2,171.2,171.1259,O=CC(CN1CCOCC1)(C)C,-2.47,0.41,"InChI=1S/C9H17NO2/c1-9(2,8-11)7-10-3-5-12-6-4-10/h8H,3-7H2,1-2H3",KVOOZKISXYTWCJ-UHFFFAOYSA-N,3141996,DTXSID50389736
875,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",119-70-0,5-amino-2-(p-aminoanilino)benzenesulphonic acid,C12H13N3O3S,279.3,279.0678,Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N,-1.44,-1.23,"InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)",VKURVCNKVWKGLX-UHFFFAOYSA-N,67070,DTXSID1059492
876,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",119-79-9,5-aminonaphthalene-2-sulphonic acid,C10H9NO3S,223.2,223.0303,Nc1cccc2c1ccc(c2)S(=O)(=O)O,-1.06,-1.05,"InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)",UWPJYQYRSWYIGZ-UHFFFAOYSA-N,8408,DTXSID6059497
877,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15993-42-7,N-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)azo]-3-oxobutyramide,C18H17N4O6Cl,420.8,420.0837,COc1cc(ccc1N=NC(C(=O)Nc1cc(Cl)ccc1OC)C(=O)C)N(=O)=O,3.73,3.75,"InChI=1S/C18H17ClN4O6/c1-10(24)17(18(25)20-14-8-11(19)4-7-15(14)28-2)22-21-13-6-5-12(23(26)27)9-16(13)29-3/h4-9,17H,1-3H3,(H,20,25)",AYOFXUHULUCJBF-UHFFFAOYSA-N,85940,DTXSID90864653
878,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",74149-72-7,methyl 4-[4-(4-methoxybenzamido)-3-nitrophenyl]-3-methyl-4-oxobutanoate,C20H20N2O7,400.4,400.1271,COC(=O)CC(C(=O)c1ccc(c(c1)N(=O)=O)NC(=O)c1ccc(cc1)OC)C,2.92,2.92,"InChI=1S/C20H20N2O7/c1-12(10-18(23)29-3)19(24)14-6-9-16(17(11-14)22(26)27)21-20(25)13-4-7-15(28-2)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,21,25)",BVRUHPOPLACNJO-UHFFFAOYSA-N,13850879,DTXSID10551210
879,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",138564-59-7,5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile,C12H9N3O2S,259.3,259.0415,N#Cc1cc(sc1Nc1ccccc1N(=O)=O)C,5.1,5.1,"InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3",NPXUFPFFHANGDL-UHFFFAOYSA-N,395460,DTXSID40160713
880,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",922165-31-9,"Bis[2-(2-ethoxyethoxy)ethyl] cyclohexane-1,4-dicarboxylate",C20H36O8,404.5,404.2410,CCOCCOCCOC(=O)C1CCC(CC1)C(=O)OCCOCCOCC,1.93,1.93,"InChI=1S/C20H36O8/c1-3-23-9-11-25-13-15-27-19(21)17-5-7-18(8-6-17)20(22)28-16-14-26-12-10-24-4-2/h17-18H,3-16H2,1-2H3",JNFDQAYPZCYWLD-UHFFFAOYSA-N,25116113,DTXSID20238929
881,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",247569-56-8,2-Fluoro-5-(methylsulfonyl)benzoic acid,C8H7O4FS,218.2,218.0049,OC(=O)c1cc(ccc1F)S(=O)(=O)C,-2.92,-2.87,"InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",ACBAHAXPEQHVHO-UHFFFAOYSA-N,22467566,DTXSID70625845
882,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",4404-43-7,"4,4'-bis[4-[bis(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonic acid",C40H44N12O10S2,917.0,916.2745,OCCN(c1nc(Nc2ccccc2)nc([n+]1)Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])Nc1nc(Nc2ccccc2)nc([n+]1)N(CCO)CCO)CCO,3.1,3.12,"InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47)(H2,42,44,46,48)/q+2/p-2/b12-11+",ZRKOFKQGCGVJFA-VAWYXSNFSA-L,0,-
883,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",89392-03-0,"phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate",C13H13N3O4,275.3,275.0906,COc1cc(OC)nc(n1)NC(=O)Oc1ccccc1,3.7,5.09,"InChI=1S/C13H13N3O4/c1-18-10-8-11(19-2)15-12(14-10)16-13(17)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15,16,17)",MESPVSMSORHLAX-UHFFFAOYSA-N,10945667,DTXSID10888694
884,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",96383-55-0,"3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-chloroacrylate",C11H7O3F13,434.2,434.0188,O=C(C(=C)O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,-1.99,0.95,"InChI=1S/C11H7F13O3/c1-4(25)5(26)27-3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h25H,1-3H2",HWADLCQYVUOOTE-UHFFFAOYSA-N,0,-
885,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",162208-27-7,diethyl thiophosphoryl (Z)-(2-aminothiazol-4-yl)methoxyimino acetate,C10H16N3O5S2P,353.3,353.0269,CCOP(=S)(OC(=O)/C(=N\OC)/c1csc(n1)N)OCC,1.41,1.41,"InChI=1S/C10H16N3O5PS2/c1-4-16-19(20,17-5-2)18-9(14)8(13-15-3)7-6-21-10(11)12-7/h6H,4-5H2,1-3H3,(H2,11,12)/b13-8-",JNSGIVNNHKGGRU-JYRVWZFOSA-N,45357829,DTXSID60670001
886,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",68516-75-6,"N,N'-naphthalene-1,5-diylbis[4-[(2,3-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]",C44H26N6O4Cl4,844.5,842.0770,O=C(c1cc2ccccc2c(c1O)N=Nc1cccc(c1Cl)Cl)Nc1cccc2c1cccc2NC(=O)c1cc2ccccc2c(c1O)N=Nc1cccc(c1Cl)Cl,-1.87,-1.77,"InChI=1S/C44H26Cl4N6O4/c45-31-15-7-19-35(37(31)47)51-53-39-25-11-3-1-9-23(25)21-29(41(39)55)43(57)49-33-17-5-14-28-27(33)13-6-18-34(28)50-44(58)30-22-24-10-2-4-12-26(24)40(42(30)56)54-52-36-20-8-16-32(46)38(36)48/h1-22,55-56H,(H,49,57)(H,50,58)",JFWLZGFQYNTGAI-UHFFFAOYSA-N,172190,-
887,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",709031-43-6,"tert-butyl {(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-[3-hydroxyadamantan-1-yl]-2-oxoethyl}carbamate",C23H33N3O4,415.5,415.2471,N#CC1CC2C(N1C(=O)C(C13CC4CC(C1)CC(C3)(C4)O)NC(=O)OC(C)(C)C)C2,2.62,3.41,"InChI=1S/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)",DZEAFYQJPRVNIQ-UHFFFAOYSA-N,53401323,DTXSID10694893
888,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",874819-71-3,N-(2-nitrophenyl)phosphoric triamide,C6H9N4O3P,216.1,216.0412,O=N(=O)c1ccccc1NP(=O)(N)N,2.32,2.32,"InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13)",GDPVISFVPDYFPN-UHFFFAOYSA-N,11672960,DTXSID40470389
889,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",126586-91-2,"ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-(2,2,2-trifluoroacetamido)butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate",C21H25N2O6F3,458.4,458.1665,CCOC(=O)[C@@H](N1C(=O)OC(=O)[C@@H]1CCCCNC(=O)C(F)(F)F)CCc1ccccc1,2.65,2.72,"InChI=1S/C21H25F3N2O6/c1-2-31-17(27)16(12-11-14-8-4-3-5-9-14)26-15(18(28)32-20(26)30)10-6-7-13-25-19(29)21(22,23)24/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,25,29)/t15-,16-/m0/s1",MFBPXWZWNNBFOR-HOTGVXAUSA-N,102269401,-
890,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6615-00-5,"11a-Hydroxy-estr-4-ene-3,17-dione",C18H24O3,288.4,288.1725,O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CCC2=O)C,-5.84,-3.28,"InChI=1S/C18H24O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h8,12-15,17,20H,2-7,9H2,1H3/t12-,13-,14-,15+,17+,18-/m0/s1",VDCOSJPGDDQNJH-JVSYPLCOSA-N,10902298,DTXSID70447807
891,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",65962-45-0,"4,4'-methanediylbis(2,6-dimethylcyclohexanamine)",C17H34N2,266.5,266.2722,CC2CC(CC1CC(C)C(N)C(C)C1)CC(C)C2N,-2.59,-2.01,"InChI=1S/C17H34N2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h10-17H,5-9,18-19H2,1-4H3",JHCBFGGESJQAIQ-UHFFFAOYSA-N,13387417,DTXSID20539044
892,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1364731-90-7,"2,6-dimethylphenyl 4-hydroxybenzenesulfonate",C14H14O4S,278.3,278.0613,Cc1cccc(c1OS(=O)(=O)c1ccc(cc1)O)C,2.12,3.78,"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",AGNCPLAEUFOQPN-UHFFFAOYSA-N,89798625,-
893,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1432505-97-9,methyl 2-{[(4-hydroxyphenyl)sulfonyl]oxy}benzoate,C14H12O6S,308.3,308.0355,COC(=O)c1ccccc1OS(=O)(=O)c1ccc(cc1)O,1.09,2.76,"InChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3",QOIBXXHHWIWXTA-UHFFFAOYSA-N,102494927,-
894,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",503614-91-3,"ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate",C27H28N4O5,488.5,488.2060,CCOC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)N1CCCCC1=O)c1ccc(cc1)OC,3.14,3.14,"InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3",PULNLYVCJSOXKS-UHFFFAOYSA-N,22240488,DTXSID50623728
895,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",79560-19-3,"4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-one",C16H10OCl2,289.2,288.0109,O=C1CC=C(c2c1cccc2)c1ccc(c(c1)Cl)Cl,3.15,4.6,"InChI=1S/C16H10Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-7,9H,8H2",FFZMPHKKCADUIG-UHFFFAOYSA-N,18924227,-
896,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98-37-3,3-amino-4-hydroxybenzenesulphonic acid,C6H7NO4S,189.2,189.0096,Oc1ccc(cc1N)S(=O)(=O)O,-2.84,-2.35,"InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)",ULUIMLJNTCECJU-UHFFFAOYSA-N,7385,DTXSID5024500
897,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",378-44-9,betamethasone,C22H29O5F,392.5,392.1999,OCC(=O)[C@@]1(O)[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,1.68,1.68,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",UREBDLICKHMUKA-DVTGEIKXSA-N,9782,DTXSID3022667
898,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",337906-36-2,"2-(methoxymethyl)benzene-1,4-diamine",C8H12N2O,152.2,152.0950,COCc1cc(N)ccc1N,-1.55,0.18,"InChI=1S/C8H12N2O/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4H,5,9-10H2,1H3",AVKBLCWBDLLVRL-UHFFFAOYSA-N,9793859,DTXSID50187451
899,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",86978-24-7,(Z)-2-(2-t-butoxycarbonylamino-4-thiazolyl)pent-2-enoic acid,C13H18N2O4S,298.4,298.0987,CCC=C(c1csc(n1)NC(=O)OC(C)(C)C)C(=O)O,0.14,0.18,"InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)",XIXNSLABECPEMI-UHFFFAOYSA-N,53400423,DTXSID701007228
900,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",103335-54-2,3-oxo-4-azaandrost-5-ene-17ß-carboxylic acid,C19H27NO3,317.4,317.1991,O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)O)C)N1)C,-1.25,-0.4,"InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h6,11-14H,3-5,7-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,18-,19+/m0/s1",WNUUCDPRBZUXGL-UUBMZHIOSA-N,475447,DTXSID70893628
901,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",303749-96-4,"N-(1H-1,2,3,4-tetrazol-5-yl)-1H-1,2,3,4-tetrazol-5-amine amine",C2H3N9,153.1,153.0511,n1nnc([n-]1)Nc1[nH]nnn1,-3.93,-3.92,"InChI=1S/C2H2N9/c3(1-4-8-9-5-1)2-6-10-11-7-2/h(H2-,3,4,5,6,7,8,9,10,11)/q-1",GGJOISTZBBKCNM-UHFFFAOYSA-N,136738403,-
902,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",83411-71-6,"bis(2,4,4-trimethylpentyl)phosphinic acid",C16H35O2P,290.4,290.2375,CC(CP(=O)(CC(CC(C)(C)C)C)O)CC(C)(C)C,2.14,2.14,"InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)",QUXFOKCUIZCKGS-UHFFFAOYSA-N,157898,DTXSID60868724
903,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",121219-07-6,"1-ethoxy-2,3-difluorobenzene",C8H8OF2,158.1,158.0543,CCOc1cccc(c1F)F,2.46,2.46,"InChI=1S/C8H8F2O/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3",AVOGLGBKOFOSBN-UHFFFAOYSA-N,2782928,DTXSID40382357
904,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",119154-86-8,"2-(2-amino-1,3-thiazol-4-yl)-(Z)-2-methoxyiminoacetyl chloride hydrochloride",C6H6N3O2SCl,219.6,218.9869,CO/N=C(/c1csc(n1)N)\C(=O)Cl,3.85,3.85,"InChI=1S/C6H6ClN3O2S/c1-12-10-4(5(7)11)3-2-13-6(8)9-3/h2H,1H3,(H2,8,9)/b10-4-",QKHSVCVOAOCXSN-WMZJFQQLSA-N,10131289,-
905,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",188199-50-0,"(1R,2S,2'S,4R)-1,7,7-Trimethylbicyclo (2.2.1)heptane-2-spiro-4'-(2'-isopropyl-1',3'-dioxane)",C16H28O2,252.4,252.2089,CC([C@@H]1OCC[C@@]2(O1)C[C@@H]1C(C2(C)CC1)(C)C)C,3.19,3.51,"InChI=1S/C16H28O2/c1-11(2)13-17-9-8-16(18-13)10-12-6-7-15(16,5)14(12,3)4/h11-13H,6-10H2,1-5H3/t12-,13-,15?,16-/m1/s1",FIGQXHMXVPBTDV-IKCLOSNESA-N,73555446,-
906,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",21331-43-1,"4-(2-naphthyl)-1,3-thiazol-2-amine",C13H10N2S,226.3,226.0565,Nc1scc(n1)c1ccc2c(c1)cccc2,-2.53,-0.45,"InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,14,15)",GWDNDNTTXIIXRS-UHFFFAOYSA-N,673702,DTXSID70350105
907,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",518048-03-8,"2-(1-amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide",C16H19N4O3F,334.4,334.1441,Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(N)(C)C,-1.28,0.42,"InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)",AQLZTHZLYFFVIJ-UHFFFAOYSA-N,54721880,DTXSID50716265
908,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1065519-44-9,N-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide,C22H28N6O7S,520.6,520.1740,COc1cc(ccc1N=NC(C(=O)Nc1ccc(cc1)S(=O)(=O)NCCCN(C)C)C(=O)C)N(=O)=O,4.97,4.97,"InChI=1S/C22H28N6O7S/c1-15(29)21(26-25-19-11-8-17(28(31)32)14-20(19)35-4)22(30)24-16-6-9-18(10-7-16)36(33,34)23-12-5-13-27(2)3/h6-11,14,21,23H,5,12-13H2,1-4H3,(H,24,30)",MQLUSMUCKZNBBC-UHFFFAOYSA-N,91997932,-
909,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",142770-42-1,1-chloro-4-(n-propoxy)-5-thioxanthen-10-one,C16H13O2SCl,304.8,304.0325,CCCOc1ccc(c2c1sc1ccccc1c2=O)Cl,2.93,2.96,"InChI=1S/C16H13ClO2S/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14/h3-8H,2,9H2,1H3",VKQJCUYEEABXNK-UHFFFAOYSA-N,5212856,DTXSID50888976
910,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",43057-68-7,"2-ethyl-2,3-dihydro-2-methyl-1H-perimidine",C14H16N2,212.3,212.1313,CCC1(C)Nc2cccc3c2c(N1)ccc3,-5.32,-4.28,"InChI=1S/C14H16N2/c1-3-14(2)15-11-8-4-6-10-7-5-9-12(16-14)13(10)11/h4-9,15-16H,3H2,1-2H3",QOYINWMUFFDLBI-UHFFFAOYSA-N,170728,DTXSID7073517
911,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",79665-24-0,"N,N'-(2,5-dimethyl-1,4-phenylene)bis[4-[(5-chloro-2-methylphenyl)azo]-3-hydroxynaphthalene-2-carboxamide",C44H34N6O4Cl2,781.7,780.2019,Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(C)c(cc1C)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)ccc1C)C,0.19,0.2,"InChI=1S/C44H34Cl2N6O4/c1-23-13-15-29(45)21-37(23)49-51-39-31-11-7-5-9-27(31)19-33(41(39)53)43(55)47-35-17-26(4)36(18-25(35)3)48-44(56)34-20-28-10-6-8-12-32(28)40(42(34)54)52-50-38-22-30(46)16-14-24(38)2/h5-22,53-54H,1-4H3,(H,47,55)(H,48,56)",RUASBGDJNNJFOJ-UHFFFAOYSA-N,174176,DTXSID00888562
912,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",6195-20-6,dodecyl 3-amino-4-chlorobenzoate,C19H30NO2Cl,339.9,339.1965,CCCCCCCCCCCCOC(=O)c1ccc(c(c1)N)Cl,1.79,1.79,"InChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,21H2,1H3",PFDZHCMFQQMXSB-UHFFFAOYSA-N,11035192,DTXSID3074606
913,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1458-18-0,"methyl 3-amino-5,6-dichloropyrazine-2-carboxylate",C6H5N3O2Cl2,222.0,220.9759,COC(=O)c1nc(Cl)c(nc1N)Cl,1.24,1.31,"InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)",USYMCUGEGUFUBI-UHFFFAOYSA-N,73828,DTXSID8057645
914,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",119302-24-8,"(1R,2R,4R,5S,7S,10R,11R,13R,14R,15S)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)-13-(pyrrolidin-1-yl)tetracyclo[8.7.0.0²,?.0¹¹,¹?]heptadecan-14-yl acetate",C29H48N2O4,488.7,488.3614,CC(=O)OC1C(CC2C1(C)CCC1C2CCC2C1(C)CC(N1CCOCC1)C(C2)O)N1CCCC1,-3.77,0.26,"InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3",YBZSVMDKHBRYNB-UHFFFAOYSA-N,19870362,-
915,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",127946-77-4,1-cyanocyclopropanaminium chloride,C4H6N2,82.1,82.0531,N#CC1([N+])CC1,-1.29,-1.29,InChI=1S/C4H4N2/c5-3-4(6)1-2-4/h1-2H2/q+1,BDNIVFPOEHOTKT-UHFFFAOYSA-N,0,-
916,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",16324-27-9,"tetrasodium 4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulphonatoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate",C36H36N12O14S4,989.0,988.1357,OCCNc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])Nc1nc(NCCO)nc(n1)Nc1cccc(c1)S(=O)(=O)[O-],-6.76,-5.32,"InChI=1S/C36H36N12O14S4/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/p-4",BCSZQTDMXPAYQX-UHFFFAOYSA-J,0,-
917,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",676532-44-8,"2-(3,5-dimethylhex-3-en-2-yloxy)-2-methylpropyl cyclopropanecarboxylate",C16H28O3,268.4,268.2038,CC(C(=CC(C)C)C)OC(COC(=O)C1CC1)(C)C,3.86,3.86,"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",ZYIJXTQXQNXPSH-UHFFFAOYSA-N,66769843,DTXSID50889201
918,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",7069-42-3,retinyl propionate,C23H32O3,356.5,356.2351,CCC(=O)OC(=O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C,5.86,5.86,"InChI=1S/C23H32O3/c1-7-21(24)26-22(25)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3",BGBQHFGPBINJOF-UHFFFAOYSA-N,73818855,-
919,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",103429-90-9,3-Methoxy-3-methylbutyl acetate,C8H16O3,160.2,160.1099,COC(CCOC(=O)C)(C)C,0.63,0.63,"InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3",RYNQKSJRFHJZTK-UHFFFAOYSA-N,62308,DTXSID30145852
920,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",152402-98-7,2-[(3-methyl-4-nitropyridin-2-yl)methylsulfanyl]-1H-benzimidazole,C14H12N4O2S,300.3,300.0681,O=N(=O)c1ccnc(c1C)CSc1nc2c([nH]1)cccc2,2.91,3.3,"InChI=1S/C14H12N4O2S/c1-9-12(15-7-6-13(9)18(19)20)8-21-14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)",HLHGTWPLDSUGJJ-UHFFFAOYSA-N,11472103,DTXSID30467026
921,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3033-77-0,"2,3-epoxypropyltrimethylammonium chloride",C6H14NO,116.2,116.1075,C[N+](CC1OC1)(C)C,-4.13,-4.13,"InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1",LRQFRDLKOBFOSG-UHFFFAOYSA-N,18206,DTXSID0045046
922,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",77017-20-0,"16a,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate",C23H28O6,400.5,400.1886,CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C,1.53,1.54,"InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3/t16-,18+,19-,21+,22+,23+/m1/s1",LUROGHOZLOFASD-ZPDKUKPCSA-N,11825533,DTXSID90998301
923,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",25092-32-4,"2-oxo-2-[(4aS,4bS,5aS,6aS,6bS,9aR,10aS,10bS)-4a,6a,8,8-tetramethyl-2-oxo-2,5a,6,6a,9a,10,10a,10b,11,12-decahydronaphtho[2’,1’:4,5]oxireno[5,6]indeno[1,2-d][1,3]dioxol-6b(4aH)-yl]ethyl acetate",C26H32O7,456.5,456.2148,CC(=O)OCC(=O)C12OC(OC1CC1C2(C)CC2OC32C1CCC1=CC(=O)C=CC31C)(C)C,2.66,2.66,"InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3",QMZVJUWCRCSUBK-UHFFFAOYSA-N,20286321,-
924,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",23328-71-4,"N,N,N-Trimethyl-3-(octadecyloxy)propan-1-ammonium chloride",C24H52NO,370.7,370.4049,CCCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C,3.59,3.59,"InChI=1S/C24H52NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25(2,3)4/h5-24H2,1-4H3/q+1",OWMLFDGBZCHKOL-UHFFFAOYSA-N,18519354,-
925,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",224785-90-4,"2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one",C23H32N6O4S,488.6,488.2206,CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(CC1)CC,-0.77,1.41,"InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)",SECKRCOLJRRGGV-UHFFFAOYSA-N,135400189,DTXSID3048318
926,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",17572-97-3,tripotassium hydrogen ethylenediaminetetraacetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3",KCXVZYZYPLLWCC-UHFFFAOYSA-K,5147705,-
927,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1174931-74-8,"Estr-4-ene-3,11,17-trione 3-(ethylene dithioketal) 17-(2,2-dimethylpropane-1,3-diyl ketal)",C25H36O3S2,448.7,448.2106,O=C1CC2(C)C(C3C1C1CCC4(C=C1CC3)SCCS4)CCC12OCC(CO1)(C)C,5.21,5.21,"InChI=1S/C25H36O3S2/c1-22(2)14-27-25(28-15-22)9-7-19-18-5-4-16-12-24(29-10-11-30-24)8-6-17(16)21(18)20(26)13-23(19,25)3/h12,17-19,21H,4-11,13-15H2,1-3H3",SSJYBSOACNDCSG-UHFFFAOYSA-N,139597155,-
928,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",25383-07-7,"(R)-a-phenylethylammonium (-)-(1R, 2S)-(1,2-epoxypropyl)phosphonate monohydrate",C3H7O4P,138.1,138.0082,C[C@@H]1O[C@@H]1P(=O)(O)O,-4.98,-3.21,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",YMDXZJFXQJVXBF-STHAYSLISA-N,446987,DTXSID4048480
929,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",89604-91-1,"2-(5-amino-1,2,4-thiadiazol-3-yl)-1-(1,3-benzothiazol-2-ylsulfanyl)-2-(methoxyimino)ethan-1-one",C12H9N5O2S3,351.4,350.9918,CON=C(c1nsc(n1)N)C(=S)Oc1nc2c(s1)cccc2,4.47,4.47,"InChI=1S/C12H9N5O2S3/c1-18-16-8(9-15-11(13)22-17-9)10(20)19-12-14-6-4-2-3-5-7(6)21-12/h2-5H,1H3,(H2,13,15,17)",GHDUAGSTTYWNFN-UHFFFAOYSA-N,53395271,-
930,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",199327-61-2,7-methoxy-6-(3-morpholin-4-yl-propoxy)-3H-quinazolin-4-one,C16H21N3O4,319.4,319.1532,COc1cc2[nH]cnc(=O)c2cc1OCCCN1CCOCC1,-1.92,0.71,"InChI=1S/C16H21N3O4/c1-21-14-10-13-12(16(20)18-11-17-13)9-15(14)23-6-2-3-19-4-7-22-8-5-19/h9-11H,2-8H2,1H3,(H,17,18,20)",WFUBWLXSYCFZEH-UHFFFAOYSA-N,135399673,DTXSID90439401
931,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",2557-13-3,"Methyl, 3-Trifluoromethylbenzoate",C9H7O2F3,204.1,204.0398,COC(=O)c1cccc(c1)C(F)(F)F,2.85,2.85,"InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3",QQHNNQCWKYFNAC-UHFFFAOYSA-N,520213,DTXSID10334282
932,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",33125-90-5,"6ß-chloro-17?-hydroxypregna-4-ene-3,20-dione, 17-acetate",C23H31O4Cl,406.9,406.1911,O=C1CCC2(C(=C1)C(Cl)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,3.97,3.97,"InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3",DCVGANSDLNPXGO-UHFFFAOYSA-N,3477050,-
933,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",437717-43-6,"4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-3,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl) benzenesulfonic acid",C17H20N4O5S,392.4,392.1154,CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)O)C,-1.03,-1.02,"InChI=1S/C17H20N4O5S/c1-4-6-14-18-10(3)15-17(22)19-16(20-21(14)15)12-9-11(27(23,24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,22)(H,23,24,25)",XTMCEBZOWCIYQF-UHFFFAOYSA-N,135483690,-
934,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",52603-48-2,"5-amino-3-methylthiophene-2,4-dicarbonitrile",C7H5N3S,163.2,163.0204,N#Cc1sc(c(c1C)C#N)N,1.45,1.45,"InChI=1S/C7H5N3S/c1-4-5(2-8)7(10)11-6(4)3-9/h10H2,1H3",GCSCENSWKWQJQG-UHFFFAOYSA-N,819555,-
935,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",47073-92-7,"4,4'-ethylidenediphenyl dicyanate",C16H12N2O2,264.3,264.0899,CC(c1ccc(cc1)OC#N)c1ccc(cc1)OC#N,4,4,"InChI=1S/C16H12N2O2/c1-12(13-2-6-15(7-3-13)19-10-17)14-4-8-16(9-5-14)20-11-18/h2-9,12H,1H3",SIZDMAYTWUINIG-UHFFFAOYSA-N,93247,DTXSID00904377
936,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",144978-12-1,"1-tert-butyl 2-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate",C12H19NO5,257.3,257.1263,CCOC(=O)C1CCC(=O)N1C(=O)OC(C)(C)C,1.27,1.27,"InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3",YWWWGFSJHCFVOW-UHFFFAOYSA-N,3648390,-
937,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",71420-85-4,sodium (6R-trans)-7-amino-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,C10H12N6O6S3,408.4,407.9981,O=C1C(N)C2N1C(=C(CS2)CSc1nnnn1CS(=O)(=O)O)C(=O)[O-],-7.82,-6.88,"InChI=1S/C10H12N6O6S3/c11-5-7(17)16-6(9(18)19)4(1-23-8(5)16)2-24-10-12-13-14-15(10)3-25(20,21)22/h5,8H,1-3,11H2,(H,18,19)(H,20,21,22)/p-1",ATMROFNURATUIQ-UHFFFAOYSA-M,0,-
938,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",15934-01-7,triammonium hydrogen ethylenediaminetetraacetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
939,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1001320-38-2,"O,S-dibutyl dithioimidodicarbonate",C10H19NO2S2,249.4,249.0857,CCCCOC(=O)NC(=S)SCCCC,2.83,4.31,"InChI=1S/C10H19NO2S2/c1-3-5-7-13-9(12)11-10(14)15-8-6-4-2/h3-8H2,1-2H3,(H,11,12,14)",IMEBVVBPRQAYFY-UHFFFAOYSA-N,87668466,DTXSID50893601
940,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",13106-24-6,tributyl(methyl)azanium methyl sulfate,CH4O4S,112.1,111.9830,COS(=O)(=O)[O-],-2.84,-2.84,"InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1",JZMJDSHXVKJFKW-UHFFFAOYSA-M,4694097,DTXSID3043732
941,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",73612-34-7,barium bis[6-chloro-4-[(2-hydroxy-1-naphthyl)azo]toluene-3-sulphonate],C17H13N2O4SCl,376.8,376.0285,O=C1C=Cc2c(C1=NNc1cc(Cl)c(cc1S(=O)(=O)[O-])C)cccc2,2.18,2.24,"InChI=1S/C17H13ClN2O4S/c1-10-8-16(25(22,23)24)14(9-13(10)18)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21/h2-9,19H,1H3,(H,22,23,24)/p-1",LKTQCHMFZBUPRO-UHFFFAOYSA-M,0,-
942,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",24650-42-8,"2,2-dimethoxy-1,2-diphenylethan-1-one",C16H16O3,256.3,256.1099,COC(C(=O)c1ccccc1)(c1ccccc1)OC,3.9,3.9,"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",KWVGIHKZDCUPEU-UHFFFAOYSA-N,90571,DTXSID7037715
943,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",813-94-5,tricalcium dicitrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
944,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1189052-95-6,"sodium hydrogen (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate",C8H6O3F13P,428.1,427.9847,[O-]P(=O)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,-0.2,1.35,"InChI=1S/C8H6F13O3P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)/p-1",DEXIXSRZQUFPIK-UHFFFAOYSA-M,102278653,-
945,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",57-14-7,"N,N-dimethylhydrazine",C2H8N2,60.1,60.0687,CN(N)C,-2.73,-0.88,"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",RHUYHJGZWVXEHW-UHFFFAOYSA-N,5976,DTXSID1020516
946,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",36062-04-1,"1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione",C21H24O6,372.4,372.1573,COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O)ccc1O,2.86,3.96,"InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3",LBTVHXHERHESKG-UHFFFAOYSA-N,124072,DTXSID30865801
947,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98-42-0,3-amino-4-methoxybenzenesulphonic acid,C7H9NO4S,203.2,203.0252,COc1ccc(cc1N)S(=O)(=O)O,-2.21,-2.21,"InChI=1S/C7H9NO4S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",FLIOATBXVNLPLK-UHFFFAOYSA-N,66821,DTXSID9059171
948,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",30693-53-9,sodium 2-amino-5-nitrobenzenesulphonate,C6H6N2O5S,218.2,217.9997,O=N(=O)c1ccc(c(c1)S(=O)(=O)[O-])N,-2.11,-2.11,"InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)/p-1",LTASFWDWBYFZQQ-UHFFFAOYSA-M,3840596,-
949,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",857288-56-3,"N,N-diisopropyl-3-(2-methoxy-5-methylphenyl)-3-phenylpropan-1-aminium bromide",C23H33NO,339.5,339.2562,COc1ccc(cc1C(c1ccccc1)CCN(C(C)C)C(C)C)C,2.47,2.96,"InChI=1S/C23H33NO/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6/h7-13,16-18,21H,14-15H2,1-6H3",CCXFTVHDCYNKJH-UHFFFAOYSA-N,9923998,-
950,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",371-41-5,4-fluorophenol,C6H5OF,112.1,112.0324,Oc1ccc(cc1)F,0.99,1.8,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",RHMPLDJJXGPMEX-UHFFFAOYSA-N,9732,DTXSID0052047
951,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",102601-34-3,sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate,C9H19NO4S,237.3,237.1035,OC(CS(=O)(=O)[O-])CNC1CCCCC1,-1.53,-1.22,"InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/p-1",INEWUCPYEUEQTN-UHFFFAOYSA-M,18786723,-
952,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",36968-27-1,4-[[4-(aminocarbonyl)phenyl]azo]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide,C25H20N4O4,440.5,440.1485,COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1)C(=O)N,4.7,4.85,"InChI=1S/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,30H,1H3,(H2,26,31)(H,27,32)",HULNYTPFPARJMG-UHFFFAOYSA-N,162235,DTXSID6068014
953,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",57280-22-5,"4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane",C7H12O3,144.2,144.0786,CC1(C)OCC2C(CO1)O2,0.39,0.39,"InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3",GEKNCWQQNMEIMS-UHFFFAOYSA-N,11094747,-
954,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",136239-66-2,"1-butoxy-2,3-difluorobenzene",C10H12OF2,186.2,186.0856,CCCCOc1cccc(c1F)F,3.42,3.42,"InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3",HYDIPEHDSUNHPA-UHFFFAOYSA-N,2782939,DTXSID70382365
955,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",86552-32-1,(4-PHENYLBUTYL)PHOSPHINIC ACID,C10H15O2P,198.2,198.0810,OP(=O)CCCCc1ccccc1,-0.57,-0.56,"InChI=1S/C10H15O2P/c11-13(12)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,11,12)",XOVHGRGKNYFTDH-UHFFFAOYSA-N,101146218,-
956,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",121-30-2,"4-amino-6-chlorobenzene-1,3-disulphonamide",C6H8N3O4S2Cl,285.7,284.9645,Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N,-1.94,-1.05,"InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)",IHJCXVZDYSXXFT-UHFFFAOYSA-N,67136,DTXSID1059521
957,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1316184-79-8,"1-[4-amino-6-({4-[(E)-(4,8-disulfo-2-naphthyl)diazenyl]-8-sulfo-1-naphthyl}amino)-1,3,5-triazin-2-yl]pyridinium-3-carboxylate sodium salt",C29H21N8O11S3,753.7,753.0492,[O-]S(=O)(=O)c1ccc(c2c1cccc2S(=O)(=O)[O-])N=Nc1ccc(c2c1cccc2S(=O)(=O)[O-])Nc1nc(N)nc(n1)[n+]1cccc(c1)C(=O)[O-],-4.82,-4.36,"InChI=1S/C29H20N8O11S3/c30-27-32-28(34-29(33-27)37-13-3-4-15(14-37)26(38)39)31-19-10-9-18(16-5-1-7-22(24(16)19)50(43,44)45)35-36-20-11-12-21(49(40,41)42)17-6-2-8-23(25(17)20)51(46,47)48/h1-14H,(H6-,30,31,32,33,34,36,38,39,40,41,42,43,44,45,46,47,48)/p-3",JQIDMDRGDAMYLA-UHFFFAOYSA-K,0,-
958,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1316184-44-7,"1-[4-({4-[(E)-{5-acetamido-2-methoxy-4-[(E)-(3,6,8-trisulfo-2-naphthyl)diazenyl]phenyl}diazenyl]-8-sulfo-1-naphthyl}amino)-6-amino-1,3,5-triazin-2-yl]pyridinium-3-carboxylate sodium salt",C38H24N11O17S4,1034.9,1034.0235,COc1cc(N=Nc2cc3c(cc2S(=O)(=O)[O-])cc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1N=Nc1ccc(c2c1cccc2S(=O)(=O)[O-])Nc1nc(N)nc(n1)[n+]1cccc(c1)C(=O)[O-])NCC(=O)[O-],-10.35,-9.86,"InChI=1S/C38H29N11O17S4/c1-66-29-15-26(46-48-28-13-22-19(11-32(28)70(63,64)65)10-20(67(54,55)56)12-31(22)69(60,61)62)25(40-16-33(50)51)14-27(29)47-45-23-7-8-24(34-21(23)5-2-6-30(34)68(57,58)59)41-37-42-36(39)43-38(44-37)49-9-3-4-18(17-49)35(52)53/h2-15,17H,16H2,1H3,(H9-,39,40,41,42,43,44,47,48,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/p-5",ZVYZATGDAWMUTJ-UHFFFAOYSA-I,0,-
959,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",147200-03-1,"(S,S)-trans-4-(acetylamino)-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran-2-sulfonamide",C10H14N2O5S3,338.4,338.0065,CC(=O)NC1CC(C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N,-1.76,-0.93,"InChI=1S/C10H14N2O5S3/c1-5-3-8(12-6(2)13)7-4-9(20(11,16)17)18-10(7)19(5,14)15/h4-5,8H,3H2,1-2H3,(H,12,13)(H2,11,16,17)",MQRCTNZVQVRCRD-UHFFFAOYSA-N,21057026,-
960,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",42532-60-5,"2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanenitrile",C4NF7,195.0,194.9919,N#CC(C(F)(F)F)(C(F)(F)F)F,2.11,2.11,"InChI=1S/C4F7N/c5-2(1-12,3(6,7)8)4(9,10)11",AASDJASZOZGYMM-UHFFFAOYSA-N,12633773,DTXSID90505110
961,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",49707-23-5,"N-(2,2-dimethoxyethyl)prop-2-enamide",C7H13NO3,159.2,159.0895,COC(CNC(=O)C=C)OC,0.18,0.18,"InChI=1S/C7H13NO3/c1-4-6(9)8-5-7(10-2)11-3/h4,7H,1,5H2,2-3H3,(H,8,9)",CMMYGCUEJWTBCG-UHFFFAOYSA-N,9898899,DTXSID30187833
962,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",19190-61-5,"Methyl 2,2,3,3,4,4-hexafluoro-4-[(trifluorovinyl)oxy]butanoate",C7H3O3F9,306.1,305.9938,COC(=O)C(C(C(OC(=C(F)F)F)(F)F)(F)F)(F)F,3.51,3.51,"InChI=1S/C7H3F9O3/c1-18-4(17)5(11,12)6(13,14)7(15,16)19-3(10)2(8)9/h1H3",MBDQOIDXSFHMFM-UHFFFAOYSA-N,11403991,DTXSID60880229
963,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",161796-84-5,"potassium 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide bis(methanol)",C17H19N3O3S,345.4,345.1147,COc1ccc2c(c1)nc([n-]2)S(=O)Cc1ncc(c(c1C)OC)C,1.67,2.43,"InChI=1S/C17H18N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3/q-1",MZXXONIZWOBROX-UHFFFAOYSA-N,0,-
964,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",944730-39-6,"Tetrasodium {3,3',3'',3'''-[(29H,31H-phthalocyanine-1,8,15,22-tetrayl-k4N29,N30,N31,N32)tetrasulfonyl]tetrapropane-1-sulfonato(6-)}cuprate(4-)",C44H40N8O20S8Cu,1320.9,1256.0125,[O-]S(=O)(=O)CCCS(=O)(=O)Cc1cccc2c1c1[nH]c2Nc2[nH]c(c3c2c(ccc3)S(=O)(=O)CCCS(=O)(=O)[O-])Nc2n3[Cu]n4c(N1)c1cccc(c1c4Nc3c1c2c(ccc1)S(=O)(=O)CCCCS(=O)(=O)[O-])S(=O)(=O)CCCS(=O)(=O)[O-],-10.99,-10.98,"InChI=1S/C46H50N8O20S8.Cu/c55-75(56,18-7-23-80(66,67)68)26-27-10-3-11-28-35(27)43-47-39(28)49-44-38-31(14-6-17-34(38)78(61,62)21-9-25-82(72,73)74)42(51-44)53-45-36-30(13-4-15-32(36)76(57,58)19-1-2-22-79(63,64)65)41(52-45)54-46-37-29(40(48-43)50-46)12-5-16-33(37)77(59,60)20-8-24-81(69,70)71;/h3-6,10-17,47-49,51,53-54H,1-2,7-9,18-26H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);/q-2;+2/p-4",RHOOHFQPZWCFCA-UHFFFAOYSA-J,0,-
965,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",956317-36-5,"5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic Acid",C10H9N3O2,203.2,203.0695,Cc1ccc(c(c1)C(=O)O)n1nccn1,-2.49,-2.42,"InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)",SRBAGFIYKNQXDV-UHFFFAOYSA-N,53260165,DTXSID20693236
966,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1266664-66-7,"(7R) -4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-ium chloride",C13H16N3OCl,265.7,265.0982,CC1NCCN(CC1)c1oc2c(n1)cc(cc2)Cl,-0.58,0.66,"InChI=1S/C13H16ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2-3,8-9,15H,4-7H2,1H3",RADJSLVGESASMK-UHFFFAOYSA-N,53260162,DTXSID00693234
967,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",886592-17-2," sodium 3-((2,3-dicyanophenyl)sulfonyl)propane-1-sulfonate",C11H10N2O5S2,314.3,314.0031,N#Cc1c(cccc1S(=O)(=O)CCCS(=O)(=O)[O-])C#N,-2.62,-2.62,"InChI=1S/C11H10N2O5S2/c12-7-9-3-1-4-11(10(9)8-13)19(14,15)5-2-6-20(16,17)18/h1,3-4H,2,5-6H2,(H,16,17,18)/p-1",WSGJYCOKDYQLPO-UHFFFAOYSA-M,0,-
968,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",98349-25-8,"ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate",C15H13NO3F2,293.3,293.0864,CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)F,2.86,2.86,"InChI=1S/C15H13F2NO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-6-12(17)11(16)5-9(13)14(10)19/h5-8H,2-4H2,1H3",QYGNYHKBMNUIJN-UHFFFAOYSA-N,9817544,DTXSID50431269
969,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",20570-96-1,benzylhydrazine dihydrochloride,C7H10N2,122.2,122.0844,NNCc1ccccc1,-0.46,0.91,"InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2",NHOWLEZFTHYCTP-UHFFFAOYSA-N,11157,DTXSID2043749
970,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",877670-90-1,"2-({1-[(2-methoxyphenyl)amino]-1,3-dioxobutan-2-yl}diazenyl)benzoic acid",C18H17N3O5,355.3,355.1168,COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1)C(=O)O,-0.52,-0.21,"InChI=1S/C18H17N3O5/c1-11(22)16(17(23)19-14-5-3-4-6-15(14)26-2)21-20-13-9-7-12(8-10-13)18(24)25/h3-10,16H,1-2H3,(H,19,23)(H,24,25)",QNRJPJHJOXLNSM-UHFFFAOYSA-N,91216140,-
971,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",115258-10-1,"N-(3-{1,1,1,5,5,5-hexamethyl-3-[(trimethylsilyl)oxy]trisiloxan-3-yl}propyl)prop-2-enamide",C15H37NO4Si4,407.8,407.1800,C=CC(=O)NCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,4.82,4.82,"InChI=1S/C15H37NO4Si4/c1-11-15(17)16-13-12-14-24(18-21(2,3)4,19-22(5,6)7)20-23(8,9)10/h11H,1,12-14H2,2-10H3,(H,16,17)",VJUBAEVLVNBCON-UHFFFAOYSA-N,16050379,-
972,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",3344-18-1,trimagnesium dicitrate,C6H8O7,192.1,192.0270,[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O,-11.88,-9.66,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3",KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348,DTXSID30155037
973,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",380843-75-4,"4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile",C26H29N5O3Cl2,530.4,529.1647,COc1cc2c(cc1OCCCN1CCN(CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N,0.33,3.45,"InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)",UBPYILGKFZZVDX-UHFFFAOYSA-N,5328940,DTXSID10861568
974,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",133745-75-2,N-Fluoro-N-(phenylsulfonyl)benzenesulfonamide,C12H10NO4FS2,315.3,315.0035,FN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1,2.65,2.65,"InChI=1S/C12H10FNO4S2/c13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12/h1-10H",RLKHFSNWQCZBDC-UHFFFAOYSA-N,588007,DTXSID10343177
975,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",765-63-9,"2,2,3,3-Tetrafluorooxetane",C3H2OF4,130.0,130.0042,FC1(F)OCC1(F)F,1.5,1.5,"InChI=1S/C3H2F4O/c4-2(5)1-8-3(2,6)7/h1H2",OFWDLJKVZZRPOX-UHFFFAOYSA-N,10192570,DTXSID50880152
976,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",143878-20-0,"6-N-Phthalimidomethyl-6,11-dihydro-5H-dibenz[b,e]azepine",C23H18N2O2,354.4,354.1368,O=C1N(CC2Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2,4.06,4.09,"InChI=1S/C23H18N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12,21,24H,13-14H2",XXHUCKUXFLTXAG-UHFFFAOYSA-N,9946627,DTXSID20433210
977,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1207339-61-4,2-({[3-(methylthio)phenyl]carbamoyl}oxy)ethyl acrylate ,C13H15NO4S,281.3,281.0722,C=CC(=O)OCCOC(=O)Nc1cccc(c1)SC,3.2,3.2,"InChI=1S/C13H15NO4S/c1-3-12(15)17-7-8-18-13(16)14-10-5-4-6-11(9-10)19-2/h3-6,9H,1,7-8H2,2H3,(H,14,16)",FYRZOXZLXPDHOF-UHFFFAOYSA-N,59273262,-
978,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",22473-78-5,tetraammonium ethylenediaminetetraacetate,C10H16N2O8,292.2,292.0907,[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],-15.98,-14.87,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4",KCXVZYZYPLLWCC-UHFFFAOYSA-J,164551,DTXSID00933844
979,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",1315251-11-6,"7,7,8,9,9-pentamethyl-6,7,8,9-tetrahydro-5H-cyclopenta[h]quinazoline",C16H22N2,242.4,242.1783,CC1C(C)(C)C2=C(C1(C)C)c1ncncc1CC2,3.59,3.59,"InChI=1S/C16H22N2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h8-10H,6-7H2,1-5H3",YVFVTDLZSKSFCQ-UHFFFAOYSA-N,68162365,DTXSID70889288
980,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",847565-09-7,"(1R,2S,5R)-5-methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]cyclohexanecarboxamide",C18H28N2O,288.4,288.2202,CC1CCC(C(C1)C(=O)NCCc1ccccn1)C(C)C,2.83,3.44,"InChI=1S/C18H28N2O/c1-13(2)16-8-7-14(3)12-17(16)18(21)20-11-9-15-6-4-5-10-19-15/h4-6,10,13-14,16-17H,7-9,11-12H2,1-3H3,(H,20,21)",WXABJFUNSDXVNH-UHFFFAOYSA-N,56969824,DTXSID201020362
981,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",67828-72-2,strontium 4-[(4-chloro-5-methyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate (1:1),C18H13N2O6SCl,420.8,420.0183,[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1cc(C)c(cc1S(=O)(=O)[O-])Cl,-0.21,-0.15,"InChI=1S/C18H13ClN2O6S/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)/p-2",BZRQQRFJGITEMV-UHFFFAOYSA-L,136165967,-
982,"Schulze, S., Sättler, D., Neumann, M., Arp, H.P.H., Reemtsma, T., Berger, U., 2018. Using REACH registration data to rank the environmental emission potential of persistent and mobile organic chemicals, Sci Total Environ 625, 1122-1128.",90211-01-1,"2-{5-[(dichlorophosphoryl)amino]-1,2,4-thiadiazol-3-yl}-(Z)-2-(ethoxyimino)acetyl chloride",C6H6N4O3SPCl3,351.5,349.8964,CCO/N=C(/c1nsc(n1)NP(=O)(Cl)Cl)\C(=O)Cl,0.53,1.91,"InChI=1S/C6H6Cl3N4O3PS/c1-2-16-11-3(4(7)14)5-10-6(18-13-5)12-17(8,9)15/h2H2,1H3,(H,10,12,13,15)/b11-3+",QZZOGRZCLZKNBM-QDEBKDIKSA-N,12016397,-
983,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",59-87-0,Nitrofural,C6H6N4O4,198.1,198.0389,c1cc(oc1/C=N/NC(=O)N)[N+](=O)[O-],0.08,0.18,"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+",IAIWVQXQOWNYOU-FPYGCLRLSA-N,5447130,-
984,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",67-45-8,Furazolidon,C8H7N3O5,225.2,225.0386,c1cc(oc1/C=N/N2CCOC2=O)[N+](=O)[O-],1.95,1.95,"InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+",PLHJDBGFXBMTGZ-WEVVVXLNSA-N,5323714,-
985,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",E: 1367578-46-8 / Z: 1367578-44-6,Metabolit NOA 413161 von Trifloxystrobin,C19H15N2O6F3,424.3,424.0882,,,,,,,
986,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",-,Metabolit NOA 413163 von Trifloxystrobin,C19H15N2O6F3,424.3,424.0882,,,,,,,
987,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",335104-84-2,Tembotrion,C17H16O6F3SCl,440.8,440.0308,CS(=O)(=O)c1ccc(c(c1COCC(F)(F)F)Cl)C(=O)C2C(=O)CCCC2=O,-0.3,1.1,"InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3",IUQAXCIUEPFPSF-UHFFFAOYSA-N,11556911,DTXSID5047037
988,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",534-52-1,"2-Methyl-4,6-dinitrophenol",C7H6N2O5,198.1,198.0277,Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],2.07,2.07,"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3",ZXVONLUNISGICL-UHFFFAOYSA-N,10800,DTXSID1022053
989,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",6167-32-4,"1,6:3,4-Dianhydro-2-O-tosyl-?-D-galactopyranose",C13H14O6S,298.3,298.0511,Cc1ccc(cc1)S(=O)(=O)OC2[C@@H]3OCC(O3)[C@@H]4C2O4,1.96,1.96,"InChI=1S/C13H14O6S/c1-7-2-4-8(5-3-7)20(14,15)19-12-11-10(18-11)9-6-16-13(12)17-9/h2-5,9-13H,6H2,1H3/t9?,10-,11?,12?,13-/m1/s1",XIOHREILWINAMO-FCGIJBHESA-N,16767268,-
990,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",99105-77-8,Sulcotrion,C14H13O5SCl,328.8,328.0172,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl,-0.27,0.04,"InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3",PQTBTIFWAXVEPB-UHFFFAOYSA-N,91760,DTXSID9058230
991,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",3347-22-6,Dithianon,C14H4N2O2S2,296.3,295.9714,c1ccc2c(c1)c(=O)c3=c(c2=O)sc(c(s3)C#N)C#N,-1.96,-1.35,"InChI=1S/C14H12N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h7-10H,1-4H2",GQCVEHRMAKGNMH-UHFFFAOYSA-N,18771,-
992,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",21087-64-9,Metribuzin,C8H14N4OS,214.3,214.0888,CC(C)(C)c1c(=O)n(c(nn1)SC)N,0.09,0.12,"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3",FOXFZRUHNHCZPX-UHFFFAOYSA-N,30479,DTXSID6024204
993,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",151860-15-0,"3-Benzyl-exo-6-nitro-2,4-dioxo-3-aza-cis-bicyclo[3.1.0]hexan",C12H10N2O4,246.2,246.0641,,,,,,,
994,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",38313-48-3,3'5'-Anhydrothymidin,C10H12N2O4,224.2,224.0797,Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@H]3[C@H](O2)CO3,0.64,0.65,"InChI=1S/C10H12N2O4/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(16-8)4-15-6/h3,6-8H,2,4H2,1H3,(H,11,13,14)/t6-,7+,8+/m0/s1",OAWLMYIJZBBZTP-XLPZGREQSA-N,14069470,-
995,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",164265-78-5,Valsartansäure,C14H10N4O2,266.3,266.0804,C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3,0.87,0.87,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,19388302,DTXSID20881090
996,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",83066-88-0,Fluazifop-P,C15H12NO4F3,327.3,327.0718,C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F,-0.14,-0.14,"InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1",YUVKUEAFAVKILW-SECBINFHSA-N,91733,DTXSID0058194
997,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",86604-79-7,"4-Nitro-2,3,5-trimethylpyridin, 1-oxid",C8H10N2O3,182.2,182.0691,[O-][N+](=O)c1c(c[n+]([O-])c(c1C)C)C,1.57,1.67,"InChI=1S/C8H10N2O3/c1-5-4-9(11)7(3)6(2)8(5)10(12)13/h4H,1-3H3",YMBLTOGTYNFTRX-UHFFFAOYSA-N,11217611,DTXSID70459026
998,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",148-79-8,Thiabendazol,C10H7N3S,201.2,201.0361,c1ccc2c(c1)[nH]c(n2)c3cscn3,2.01,2.33,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",WJCNZQLZVWNLKY-UHFFFAOYSA-N,5430,DTXSID0021337
999,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",42835-25-6,Flumequin,C14H12NO3F,261.3,261.0801,CC1CCc2cc(cc3c2n1cc(c3=O)C(=O)O)F,-1.03,0.73,"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)",DPSPPJIUMHPXMA-UHFFFAOYSA-N,3374,DTXSID5045623
1000,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",36240-31-0,"6H-Dibenzo[c,e][1,2]oxaphosphinin-6-olat-6-oxid",C12H9O3P,232.2,232.0289,O=P2(Oc3c(c1c2cccc1)cccc3)O,0.26,0.26,"InChI=1S/C12H9O3P/c13-16(14)12-8-4-2-6-10(12)9-5-1-3-7-11(9)15-16/h1-8H,(H,13,14)",YTLIXUAGIGBJAF-UHFFFAOYSA-N,11402004,DTXSID50872794
1001,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",108-62-3,Metaldehyd,C8H16O4,176.2,176.1049,CC1OC(OC(OC(O1)C)C)C,1.17,1.17,"InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3",GKKDCARASOJPNG-UHFFFAOYSA-N,61021,DTXSID1034715
1002,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",27619-97-2,6:2-Fluortelomersulfonsäure (H4PFOS),C8H5O3F13S,428.2,427.9752,C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,1.54,1.54,"InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)",VIONGDJUYAYOPU-UHFFFAOYSA-N,119688,DTXSID6067331
1003,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",375-92-8,Perfluorheptansulfonsäure (PFHpS),C7HO3F15S,450.1,449.9407,C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F,2.35,2.35,"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)",OYGQVDSRYXATEL-UHFFFAOYSA-N,67820,DTXSID8059920
1004,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",2706-91-4,Perfluorpentansulfonsäure (PFPeS),C5HO3F11S,350.1,349.9471,C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F,0.95,0.95,"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)",ACEKLXZRZOWKRY-UHFFFAOYSA-N,75922,DTXSID8062600
1005,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",355-46-4,Perfluorohexansulfonsäure (PFHxS),C6HO3F13S,400.1,399.9439,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,1.65,1.65,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)",QZHDEAJFRJCDMF-UHFFFAOYSA-N,67734,DTXSID7040150
1006,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",1763-23-1,Perfluoroktansulfonsäure (PFOS),C8HO3F17S,500.1,499.9375,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,3.05,3.05,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,74483,DTXSID3031864
1007,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",943516-53-8,"3-Benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2,4-dion",C14H15NO2,229.3,229.1103,CC1(C2C1C(=O)N(C2=O)Cc3ccccc3)C,1.72,1.72,"InChI=1S/C14H15NO2/c1-14(2)10-11(14)13(17)15(12(10)16)8-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3",YWZCNFAKNHKAHM-UHFFFAOYSA-N,68278598,-
1008,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",128-09-6,N-Chlorsuccinimid,C4H4NO2Cl,133.5,132.9931,C1CC(=O)N(C1=O)Cl,-0.23,-0.23,InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2,JRNVZBWKYDBUCA-UHFFFAOYSA-N,31398,DTXSID2042199
1009,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",1559-36-0,2-{2-[(2-Ethylhexyl)oxy]ethoxy}ethanol,C12H2O3,194.1,194.0004,CCCCC(CC)COCCOCCO,2.41,2.41,"InChI=1S/C12H26O3/c1-3-5-6-12(4-2)11-15-10-9-14-8-7-13/h12-13H,3-11H2,1-2H3",OADIZUFHUPTFAG-UHFFFAOYSA-N,94210,DTXSID50862690
1010,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",102333-75-5,2-(para-Chlorphenyl)-glycinamid,C8H9N2OCl,184.6,184.0403,C1=CC(=CC=C1C(C(=O)N)N)Cl,-2.31,0.29,"InChI=1S/C8H9ClN2O/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H2,11,12)",KYSWRPGOPMCGMW-UHFFFAOYSA-N,9834143,-
1011,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",82633-79-2,"2,3,5,6-Tetrahydro-2-methyl-2H-cyclopenta[d]-1,2-thiazol-3-one",C7H9NOS,155.2,155.0405,Cn1c(=O)c2c(s1)CCC2,0.96,0.96,"InChI=1S/C7H9NOS/c1-8-7(9)5-3-2-4-6(5)10-8/h2-4H2,1H3",PZOGAKOZVSTZSO-UHFFFAOYSA-N,158190,DTXSID6032433
1012,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",71526-07-3,4-Dichloracetyl-1-oxa-4-azaspiro[4.5]dekan (AD-67),C10H15NO2Cl2,252.1,251.0480,C1CCC2(CC1)N(CCO2)C(=O)C(Cl)Cl,2.32,2.32,"InChI=1S/C10H15Cl2NO2/c11-8(12)9(14)13-6-7-15-10(13)4-2-1-3-5-10/h8H,1-7H2",QWWHRELOCZEQNZ-UHFFFAOYSA-N,3482402,DTXSID0044575
1013,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",686-07-7,"N,N-Diethyldithiocarbamidsäure-methylester",C6H13NS2,163.3,163.0489,CCN(CC)C(=S)SC,2.39,2.39,"InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3",JYRXPFCUABYLPD-UHFFFAOYSA-N,12704,DTXSID30218696
1014,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",139542-64-6,3-(Benzyloxy)-2-chlorpropionsäure,C10H11O3Cl,214.6,214.0397,C1=CC=C(C=C1)COCC(C(=O)O)Cl,-1.32,-1.03,"InChI=1S/C10H11ClO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)",QEYBMJSQGBIRHS-UHFFFAOYSA-N,19887795,-
1015,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",60048-34-2,"5,6-Dibromhexahydro-1H-4,7-methanoisoindol-1,3(2H)-dion",C9H9NO2Br2,323.0,320.9000,C1C2C3C(C1C(C2Br)Br)C(=O)NC3=O,0.87,0.96,"InChI=1S/C9H9Br2NO2/c10-6-2-1-3(7(6)11)5-4(2)8(13)12-9(5)14/h2-7H,1H2,(H,12,13,14)",DURHTQOGKMMFOC-UHFFFAOYSA-N,21535290,-
1016,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",54811-38-0,5-Iodo-2-methyl-benzoesäure,C8H7O2I,262.0,261.9491,Cc1ccc(cc1C(=O)O)I,-0.46,-0.22,"InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",WUBHOZQZSHGUFI-UHFFFAOYSA-N,621745,DTXSID40347446
1017,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",35211-10-0,Norketamine,C12H14NOCl,223.7,223.0764,c1ccc(c(c1)C2(CCCCC2=O)N)Cl,0.08,2.71,"InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2",BEQZHFIKTBVCAU-UHFFFAOYSA-N,123767,DTXSID40891434
1018,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",307-24-4,Perfluorhexansäure (PFHxA),C6HO2F11,314.1,313.9801,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,0.18,0.18,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",PXUULQAPEKKVAH-UHFFFAOYSA-N,67542,DTXSID3031862
1019,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",335-67-1,Perfluoroktansäure (PFOA),C8HO2F15,414.1,413.9737,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,1.58,1.58,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)",SNGREZUHAYWORS-UHFFFAOYSA-N,9554,DTXSID8031865
1020,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",64744-50-9,Gabapentin-Lactam,C9H15NO,153.2,153.1154,C1CCC2(CC1)CC(=O)NC2,1.03,1.03,"InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)",JAWPQJDOQPSNIQ-UHFFFAOYSA-N,47457,DTXSID40215070
1021,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",13150-73-7,3-Chlorphenylmethylsulfoxide,C7H7OSCl,174.6,173.9906,CS(=O)c1cccc(c1)Cl,1.31,1.31,"InChI=1S/C7H7ClOS/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,1H3",FTZNJCGVVUVWFH-UHFFFAOYSA-N,14089755,DTXSID20555704
1022,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",64866-36-0,"4,6,6,6-Tetrachlor-3,3-dimethylhexansäure",C8H12O2Cl4,282.0,279.9591,CC(C)(CC(=O)O)C(CC(Cl)(Cl)Cl)Cl,-0.2,0.05,"InChI=1S/C8H12Cl4O2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14)",DKFGXLPITKDNNE-UHFFFAOYSA-N,19786034,-
1023,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",-,"2,4-Dichlor-1-hydroxy-2-methylpentan-3-on",C6H10O2Cl2,185.0,184.0058,CC(Cl)C(=O)C(C)(Cl)CO,1.7,1.7,"InChI=1S/C6H10Cl2O2/c1-4(7)5(10)6(2,8)3-9/h4,9H,3H2,1-2H3",CMGMFRSFFLRXSR-UHFFFAOYSA-N,139594562,-
1024,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",109-99-9,Tetrahydrofuran,C4H8O,72.1,72.0575,C1CCOC1,0.53,0.53,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,WYURNTSHIVDZCO-UHFFFAOYSA-N,8028,DTXSID1021328
1025,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",96-13-9,"2,3-Dibrompropan-1-ol",C3H6OBr2,217.9,215.8785,C(C(CBr)Br)O,1.24,1.24,"InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2",QWVCIORZLNBIIC-UHFFFAOYSA-N,7281,DTXSID7021817
1026,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",88-06-2,"2,4,6-Trichlorphenol",C6H3OCl3,197.4,195.9249,c1c(cc(c(c1Cl)O)Cl)Cl,1.4,2.06,"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",LINPIYWFGCPVIE-UHFFFAOYSA-N,6914,DTXSID5021386
1027,"Nödler, K., Happel, O., Scheurer, M., Storck, F.R., Brauch, H.J., Selektion von für die Wasserversorgung relevanten prioritären Stoffen und Erarbeitung einer Stoffliste. DVGW-Bericht W 201515. https://shop.w  vgw.de/Produkt-Katalog/DVGW-Regelwerk/DVGW-Regelwerk-Wasser/Informationen/Forschungsbericht-W-201515 (30.03.2021).",-,"2,3,4,5-Tetrachlorcyclopentan-1-ol",C5H6OCl4,223.9,221.9173,OC1C(Cl)C(Cl)C(Cl)C1Cl,2.27,2.27,"InChI=1S/C5H6Cl4O/c6-1-2(7)4(9)5(10)3(1)8/h1-5,10H",FWTREHLHDKMBCO-UHFFFAOYSA-N,139594991,-
1028,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Chloromethanesulfonic acid,CH3O3SCl,130.5,129.9491,C(S(=O)(=O)O)Cl,-2.56,-2.56,"InChI=1S/CH3ClO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5)",HMPHJJBZKIZRHG-UHFFFAOYSA-N,187807,DTXSID00960554
1029,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Bromomethanesulfonic acid,CH3O3SBr,175.0,173.8986,C(S(=O)(=O)O)Br,-2.38,-2.38,"InChI=1S/CH3BrO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5)",MGWVXCJVOQWUQG-UHFFFAOYSA-N,421949,DTXSID10329633
1030,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Dichloromethanesulfonic acid,CH2O3SCl2,165.0,163.9102,OS(=O)(=O)C(Cl)Cl,-0.87,-0.87,"InChI=1S/CH2Cl2O3S/c2-1(3)7(4,5)6/h1H,(H,4,5,6)",HDAQULSMVCCKSS-UHFFFAOYSA-N,21965063,-
1031,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Dibromomethanesulfonic acid,CH2O3SBr2,253.9,251.8091,OS(=O)(=O)C(Br)Br,-1.35,-1.35,"InChI=1S/CH2Br2O3S/c2-1(3)7(4,5)6/h1H,(H,4,5,6)",BNORXUYEIJEHTF-UHFFFAOYSA-N,12410820,-
1032,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Bromochloromethanesulfonic acid,CH2O3SClBr,209.4,207.8597,OS(=O)(=O)C(Cl)Br,-1.26,-1.26,"InChI=1S/CH2BrClO3S/c2-1(3)7(4,5)6/h1H,(H,4,5,6)",ROIPBPWWXWOVSW-UHFFFAOYSA-N,57177801,-
1033,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Trichloromethanesulfonic acid,CHO3SCl3,199.4,197.8712,C(S(=O)(=O)O)(Cl)(Cl)Cl,-0.61,-0.61,"InChI=1S/CHCl3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)",VYGSFTVYZHNGBU-UHFFFAOYSA-N,14912291,DTXSID90565299
1034,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Tribromomethanesulfonic acid,CHO3SBr3,332.8,329.7197,C(S(=O)(=O)O)(Br)(Br)Br,-0.16,-0.16,"InChI=1S/CHBr3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)",DNUYPCSVTPIXRE-UHFFFAOYSA-N,407376,DTXSID40202283
1035,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Bromodichloromethanesulfonic acid,CHO3SCl2Br,243.9,241.8207,OS(=O)(=O)C(Cl)(Cl)Br,-0.46,-0.46,"InChI=1S/CHBrCl2O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)",NYXFEPPTWHSHSD-UHFFFAOYSA-N,22497189,-
1036,"Zahn, D., Frömel, T., Knepper, T.P., 2016. Halogenated methanesulfonic acids: A new class of organic micropollutants in the water cycle, Water Res 101, 292-299.",,Dibromochloromethanesulfonic acid,CHO3SClBr2,288.3,285.7702,OS(=O)(=O)C(Cl)(Br)Br,-0.31,-0.31,"InChI=1S/CHBr2ClO3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)",AHTWPVBFQACTKE-UHFFFAOYSA-N,0,-
1037,,,Vinylpyrrolidone,C6H9NO,111.1,111.0684,C=CN1CCCC1=O,0.15,0.15,"InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2",WHNWPMSKXPGLAX-UHFFFAOYSA-N,6917,DTXSID2021440
1038,,,2-Pyrrolidone,C4H7NO,85.1,85.0528,C1CC(=O)NC1,-0.58,-0.58,"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)",HNJBEVLQSNELDL-UHFFFAOYSA-N,12025,DTXSID8027246
1039,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 309,C12H22O7S,310.4,310.1086,,,,,,,
1040,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 92,C2H5NOS,91.1,91.0092,,,,,,,
1041,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 210,C13H11N3,209.3,209.0953,,,,,,,
1042,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 160,C6H13N3O2,159.2,159.1008,,,,,,,
1043,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 126,C6H11N3,125.2,125.0953,,,,,,,
1044,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 92,C2H5NOS,91.1,91.0092,,,,,,,
1045,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 142,C6H11N3O,141.2,141.0902,,,,,,,
1046,,,HTMPE,C11H23NO2,201.3,201.1729,,,,,,,
1047,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 210,C13H11N3,209.3,209.0953,,,,,,,
1048,"Zahn, D., Mucha, P., Zilles, V., Touffet, A., Gallard, H., Knepper, T.P., Frömel, T., 2019. Identification of potentially mobile and persistent transformation products of REACH-registered chemicals and their occurrence in surface waters, Water Res 150, 86-96.",,TP 216,C11H21NO3,215.3,215.1521,,,,,,,
1049,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C1,C4H7N2,83.1,83.0609,,,,,,,
1050,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C1 + Aryl,C10H11N2,159.2,159.0922,,,,,,,
1051,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C2,C5H9N2,97.1,97.0766,,,,,,,
1052,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C3,C6H11N2,111.2,111.0922,CCN1C=C[N+](=C1)C,-3.11,-3.11,"InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1",NJMWOUFKYKNWDW-UHFFFAOYSA-N,174076,DTXSID9048069
1053,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C4,C7H13N2,125.2,125.1079,,,,,,,
1054,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C5,C8H15N2,139.2,139.1235,,,,,,,
1055,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C6,C9H17N2,153.2,153.1392,CCCCCN1C=C[N+](=C1)C,-1.7,-1.7,"InChI=1S/C9H17N2/c1-3-4-5-6-11-8-7-10(2)9-11/h7-9H,3-6H2,1-2H3/q+1",LSFWFJFDPRFPBK-UHFFFAOYSA-N,10537570,-
1056,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C7,C10H19N2,167.3,167.1548,,-2.51,-2.51,,,,
1057,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C8,C11H21N2,181.3,181.1705,,,,,,,
1058,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C9,C12H23N2,195.3,195.1861,CCCCCCCCN1C=C[N+](=C1)C,-0.37,-0.37,"InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1",WXMVWUBWIHZLMQ-UHFFFAOYSA-N,2734224,DTXSID8048076
1059,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C10,C13H25N2,209.4,209.2018,,,,,,,
1060,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C11,C14H27N2,223.4,223.2174,CCCCCCCCCCN1C=C[N+](=C1)C,0.52,0.52,"InChI=1S/C14H27N2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16/h12-14H,3-11H2,1-2H3/q+1",LDVVBLGHGCHZBJ-UHFFFAOYSA-N,2734226,DTXSID7048089
1061,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C13,C16H31N2,251.4,251.2487,,,,,,,
1062,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C15,C18H35N2,279.5,279.2800,,,,,,,
1063,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C17,C20H39N2,307.5,307.3113,,,,,,,
1064,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C19,C22H43N2,335.6,335.3426,,,,,,,
1065,"Multitude of references, see Table S5 (Ionic Liquids)",,Imidazolium + C21,C24H47N2,363.7,363.3739,,,,,,,
1066,"Multitude of references, see Table S5 (Ionic Liquids)",,1x unsaturated Imidazolium + C4,C7H11N2,123.2,123.0922,C[N+]1=CN(C=C1)CC=C,-2.74,-2.74,"InChI=1S/C7H11N2/c1-3-4-9-6-5-8(2)7-9/h3,5-7H,1,4H2,2H3/q+1",WWVMHGUBIOZASN-UHFFFAOYSA-N,11229455,DTXSID6048094
1067,"Multitude of references, see Table S5 (Ionic Liquids)",,1x unsaturated Imidazolium + C6,C9H15N2,151.2,151.1235,,,,,,,
1068,"Multitude of references, see Table S5 (Ionic Liquids)",,Hydroxyalkyl Imidazolium + C3,C6H11N2O,127.2,127.0871,C[N+]1=CN(C=C1)CCO,-4.16,-4.16,"InChI=1S/C6H11N2O/c1-7-2-3-8(6-7)4-5-9/h2-3,6,9H,4-5H2,1H3/q+1",ZGZLRWJZGFRHHQ-UHFFFAOYSA-N,11184839,DTXSID8048072
1069,"Multitude of references, see Table S5 (Ionic Liquids)",,Methoxyethyl Alkylimidazolium + C1,C7H13N2O,141.2,141.1028,,,,,,,
1070,"Multitude of references, see Table S5 (Ionic Liquids)",,Methoxyethoxyethyl Alkylimidazolium + C1,C8H15N2O2,171.2,171.1134,,,,,,,
1071,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Benzyl-3-methylimidazolium,C11H13N2,173.2,173.1079,C[N+]1=CN(C=C1)CC2=CC=CC=C2,-1.75,-1.75,"InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1",COSSPXYCRNRXRX-UHFFFAOYSA-N,10560336,DTXSID6048096
1072,"Multitude of references, see Table S5 (Ionic Liquids)",,1-(4-Sulfobutyl)-3-methylimidazolium,C8H15N2O3S,219.3,219.0803,C[N+]1=CN(C=C1)CCCCS(=O)(=O)O,-5.05,-5.05,"InChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3/p+1",MWTPWZNBIZUXBT-UHFFFAOYSA-O,11290045,-
1073,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyridinium + C2,C7H10N,108.2,108.0813,,,,,,,
1074,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyridinium + C3,C8H12N,122.2,122.0970,CC[N+]1=CC=C(C=C1)C,-2.32,-2.32,"InChI=1S/C8H12N/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3/q+1",WMHWQEPQRZIOCT-UHFFFAOYSA-N,3711856,-
1075,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyridinium + C4,C9H14N,136.2,136.1126,CC[N+]1=CC=C(C=C1)C(=O)OC,-2.83,-2.83,"InChI=1S/C9H12NO2/c1-3-10-6-4-8(5-7-10)9(11)12-2/h4-7H,3H2,1-2H3/q+1",CXUZILQYXHNBRR-UHFFFAOYSA-N,70985,DTXSID20275713
1076,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyridinium + C5,C10H16N,150.2,150.1283,,,,,,,
1077,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyridinium + C6,C11H18N,164.3,164.1439,,,,,,,
1078,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyridinium + C9,C14H24N,206.4,206.1909,,,,,,,
1079,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyridinium + C16,C21H38N,304.5,304.3004,CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1,3.47,3.47,"InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1",NEUSVAOJNUQRTM-UHFFFAOYSA-N,2683,DTXSID8047979
1080,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Benzylpyridinium,C12H12N,170.2,170.0970,C1=CC=C(C=C1)C[N+]2=CC=CC=C2,-1.46,-1.46,"InChI=1S/C12H12N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2/q+1",NDZFNTHGIIQMQI-UHFFFAOYSA-N,76136,-
1081,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Arylpyridinium,C11H10N,156.2,156.0813,C1=CC=C(C=C1)[N+]1=CC=CC=C1,-0.15,-0.15,InChI=1S/C11H10N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H/q+1,FHIWTZOWCILSIC-UHFFFAOYSA-N,3734524,-
1082,"Multitude of references, see Table S5 (Ionic Liquids)",,Piperidinium + C4,C9H20N,142.3,142.1596,CCC[N+]1(CCCCC1)C,-2.24,-2.24,"InChI=1S/C9H20N/c1-3-7-10(2)8-5-4-6-9-10/h3-9H2,1-2H3/q+1",OGLIVJFAKNJZRE-UHFFFAOYSA-N,16726631,DTXSID60587387
1083,"Multitude of references, see Table S5 (Ionic Liquids)",,Piperidinium + C5,C10H22N,156.3,156.1752,CCCC[N+]1(CCCCC1)C,-1.8,-1.8,"InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1",UVCPHBWNKAXVPC-UHFFFAOYSA-N,4342487,-
1084,"Multitude of references, see Table S5 (Ionic Liquids)",,Piperidinium + C11,C16H34N,240.5,240.2691,,,,,,,
1085,"Multitude of references, see Table S5 (Ionic Liquids)",,Piperidinium + C13,C18H38N,268.5,268.3004,,,,,,,
1086,"Multitude of references, see Table S5 (Ionic Liquids)",,Aryl-Piperidinium,C11H15N,161.2,161.1204,C1CCN(CC1)C1=CC=CC=C1,1.37,2.93,"InChI=1S/C11H15N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2",LLSKXGRDUPMXLC-UHFFFAOYSA-N,20038,DTXSID4063294
1087,"Multitude of references, see Table S5 (Ionic Liquids)",,Diaryl-Piperidinium,C17H19N,237.3,237.1517,,,,,,,
1088,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C1,CH6N,32.1,32.0500,,,,,,,
1089,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C2,C2H8N,46.1,46.0657,,,,,,,
1090,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C3,C3H10N,60.1,60.0813,,,,,,,
1091,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C5,C5H14N,88.2,88.1126,,,,,,,
1092,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C6,C6H16N,102.2,102.1283,CCC[N+](C)(C)C,-3.09,-3.09,"InChI=1S/C6H16N/c1-5-6-7(2,3)4/h5-6H2,1-4H3/q+1",GSBKRFGXEJLVMI-UHFFFAOYSA-N,29385,DTXSID30274873
1093,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C7,C7H18N,116.2,116.1439,,,,,,,
1094,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C8,C8H20N,130.3,130.1596,CC[N+](CC)(CC)CC,-2.54,-2.54,"InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1",CBXCPBUEXACCNR-UHFFFAOYSA-N,5413,DTXSID2045024
1095,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C10,C10H24N,158.3,158.1909,,,,,,,
1096,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C13,C13H30N,200.4,200.2378,CCCC[N+](C)(CCCC)CCCC,0,0,"InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1",HJHUXWBTVVFLQI-UHFFFAOYSA-N,36209,DTXSID7045023
1097,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C14,C14H32N,214.4,214.2535,,,,,,,
1098,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C16,C16H36N,242.5,242.2848,CCCC[N+](CCCC)(CCCC)CCCC,1.32,1.32,"InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1",DZLFLBLQUQXARW-UHFFFAOYSA-N,16028,DTXSID3045011
1099,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C17,C17H38N,256.5,256.3004,,,,,,,
1100,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C19,C19H42N,284.6,284.3317,CCCCCCCCCCCCCCCC[N+](C)(C)C,2.69,2.69,"InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1",RLGQACBPNDBWTB-UHFFFAOYSA-N,2681,DTXSID3047978
1101,"Multitude of references, see Table S5 (Ionic Liquids)",,Ammonium + C22,C22H48N,326.6,326.3787,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,4.01,4.01,"InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1",JGFDZZLUDWMUQH-UHFFFAOYSA-N,16958,DTXSID0048004
1102,"Multitude of references, see Table S5 (Ionic Liquids)",,"N-Cyclohexyl-N,N-dimethyl-N-decylammonium",C18H38N,268.5,268.3004,CCCCCCCCCC[N+](C)(C)C1CCCCC1,1.82,1.82,"InChI=1S/C18H38N/c1-4-5-6-7-8-9-10-14-17-19(2,3)18-15-12-11-13-16-18/h18H,4-17H2,1-3H3/q+1",ICMDMXKHYMPMBJ-UHFFFAOYSA-N,14671673,-
1103,"Multitude of references, see Table S5 (Ionic Liquids)",,"N-Cyclohexyl-N,N-dimethyl-N-dodecylammonium",C20H42N,296.6,296.3317,CCCCCCCCCCCC[N+](C)(C)C1CCCCC1,2.71,2.71,"InChI=1S/C20H42N/c1-4-5-6-7-8-9-10-11-12-16-19-21(2,3)20-17-14-13-15-18-20/h20H,4-19H2,1-3H3/q+1",SOMLLVRRBHAOQM-UHFFFAOYSA-N,14671679,-
1104,"Multitude of references, see Table S5 (Ionic Liquids)",,Aryl-Ammonium,C6H7N,93.1,93.0578,NC1=CC=CC=C1,0.42,1.14,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",PAYRUJLWNCNPSJ-UHFFFAOYSA-N,6115,DTXSID8020090
1105,"Multitude of references, see Table S5 (Ionic Liquids)",,Diaryl-Ammonium,C12H11N,169.2,169.0891,N(C1=CC=CC=C1)C1=CC=CC=C1,3.41,3.41,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",DMBHHRLKUKUOEG-UHFFFAOYSA-N,11487,DTXSID4021975
1106,"Multitude of references, see Table S5 (Ionic Liquids)",,Triaryl-Ammonium,C18H15N,245.3,245.1204,C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1,5.29,5.29,InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,ODHXBMXNKOYIBV-UHFFFAOYSA-N,11775,DTXSID4022076
1107,"Multitude of references, see Table S5 (Ionic Liquids)",,Tetraaryl-Ammonium,C24H20N,322.4,322.1596,C1=CC=C(C=C1)[N+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1,3.64,3.64,"InChI=1S/C24H20N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1",CZMILNXHOAKSBR-UHFFFAOYSA-N,12867376,DTXSID00511904
1108,"Multitude of references, see Table S5 (Ionic Liquids)",,Hydroxyethyl Ammonium,C2H7NO,61.1,61.0528,NCCO,-4.25,-4.25,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",HZAXFHJVJLSVMW-UHFFFAOYSA-N,700,DTXSID6022000
1109,"Multitude of references, see Table S5 (Ionic Liquids)",,Hydroxyethyl Ammonium + C4,C6H16NO,118.2,118.1232,CC(C[N+](C)(C)C)O,2.55,2.55,"InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1",JPKKMFOXWKNEEN-UHFFFAOYSA-N,16942,-
1110,"Multitude of references, see Table S5 (Ionic Liquids)",,"N,N-Dimethyl-N-(2-phenoxyethyl)-1-dodecanaminium",C22H40NO,334.6,334.3110,CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1,-3.31,-3.31,"InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1",YXUPZGKORWTXID-UHFFFAOYSA-N,3149,DTXSID2048080
1111,"Multitude of references, see Table S5 (Ionic Liquids)",,Methoxyethyl Ammonium + C5,C8H20NO,146.3,146.1545,CC[N+](C)(CC)CCOC,4.35,4.35,"InChI=1S/C8H20NO/c1-5-9(3,6-2)7-8-10-4/h5-8H2,1-4H3/q+1",BXHHZLMBMOBPEH-UHFFFAOYSA-N,11487124,-
1112,"Multitude of references, see Table S5 (Ionic Liquids)",,Phosphonium + C13,C13H30P,217.4,217.2085,CCCC[P+](C)(CCCC)CCCC,3.16,3.16,"InChI=1S/C13H30P/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1",XKFPGUWSSPXXMF-UHFFFAOYSA-N,2760115,DTXSID8047975
1113,"Multitude of references, see Table S5 (Ionic Liquids)",,Phosphonium + C16,C16H36P,259.4,259.2555,,,,,,,
1114,"Multitude of references, see Table S5 (Ionic Liquids)",,Phosphonium + C25,C25H54P,385.7,385.3963,,,,,,,
1115,"Multitude of references, see Table S5 (Ionic Liquids)",,Phosphonium + C26,C26H56P,399.7,399.4120,,,,,,,
1116,"Multitude of references, see Table S5 (Ionic Liquids)",,Phosphonium + C28,C28H60P,427.8,427.4433,,,,,,,
1117,"Multitude of references, see Table S5 (Ionic Liquids)",,Phosphonium + C32,C32H68P,483.9,483.5059,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC,-3.21,-3.21,"InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1",PYVOHVLEZJMINC-UHFFFAOYSA-N,11181837,DTXSID8048103
1118,"Multitude of references, see Table S5 (Ionic Liquids)",,Aryl-Phosphonium,C6H7P,110.1,110.0285,,,,,,,
1119,"Multitude of references, see Table S5 (Ionic Liquids)",,Diaryl-Phosphonium,C12H11P,186.2,186.0598,,,,,,,
1120,"Multitude of references, see Table S5 (Ionic Liquids)",,Triaryl-Phosphonium,C18H15P,262.3,262.0911,,,,,,,
1121,"Multitude of references, see Table S5 (Ionic Liquids)",,Tetraaryl-Phosphonium,C24H20P,339.4,339.1303,,,,,,,
1122,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrrolidinium + C3,C7H16N,114.2,114.1283,CC[N+]1(CCCC1)C,-2.24,-2.24,"InChI=1S/C7H16N/c1-3-8(2)6-4-5-7-8/h3-7H2,1-2H3/q+1",NIHOUJYFWMURBG-UHFFFAOYSA-N,112265,DTXSID8048074
1123,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrrolidinium + C4,C8H18N,128.2,128.1439,,,,,,,
1124,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrrolidinium + C5,C9H20N,142.3,142.1596,CCCC[N+]1(CCCC1)C,-0.46,-0.46,"InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1",PXELHGDYRQLRQO-UHFFFAOYSA-N,11009533,DTXSID4047208
1125,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrrolidinium + C7,C11H24N,170.3,170.1909,,,,,,,
1126,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrrolidinium + C9,C13H28N,198.4,198.2222,CCCCCCCC[N+]1(CCCC1)C,1.31,2.49,"InChI=1S/C13H28N/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-14/h3-13H2,1-2H3/q+1",JWPBORWCDZAHAU-UHFFFAOYSA-N,20435527,DTXSID00607098
1127,"Multitude of references, see Table S5 (Ionic Liquids)",,Aryl-Pyrrolidinium,C10H13N,147.2,147.1048,C1CCN(C1)C1=CC=CC=C1,-4.35,-3.33,"InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2",VDQQJMHXZCMNMU-UHFFFAOYSA-N,77726,DTXSID20193963
1128,"Multitude of references, see Table S5 (Ionic Liquids)",,Diaryl-Pyrrolidinium,C16H18N,224.3,224.1439,C1CC[N+](C1)(C1=CC=CC=C1)C1=CC=CC=C1,0.73,0.73,"InChI=1S/C16H18N/c1-3-9-15(10-4-1)17(13-7-8-14-17)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2/q+1",MYZVHIGLMORFEO-UHFFFAOYSA-N,23002459,-
1129,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethoxymethyl Pyrrolidinium + C1,C8H18NO,144.2,144.1388,,,,,,,
1130,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C1,C4H6N2,82.1,82.0531,,,,,,,
1131,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C2,C5H9N2,97.1,97.0766,,,,,,,
1132,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C3,C6H11N2,111.2,111.0922,,,,,,,
1133,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C4,C7H13N2,125.2,125.1079,,,,,,,
1134,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C5,C8H15N2,139.2,139.1235,,,,,,,
1135,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C6,C9H17N2,153.2,153.1392,,,,,,,
1136,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C7,C10H19N2,167.3,167.1548,,,,,,,
1137,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C8,C11H21N2,181.3,181.1705,,,,,,,
1138,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C9,C12H23N2,195.3,195.1861,,,,,,,
1139,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C10,C13H25N2,209.4,209.2018,,,,,,,
1140,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C11,C14H27N2,223.4,223.2174,,,,,,,
1141,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C12,C15H29N2,237.4,237.2331,,,,,,,
1142,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C14,C17H33N2,265.5,265.2644,,,,,,,
1143,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C16,C19H37N2,293.5,293.2957,,,,,,,
1144,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C18,C21H41N2,321.6,321.3270,,,,,,,
1145,"Multitude of references, see Table S5 (Ionic Liquids)",,Pyrazolium + C20,C23H45N2,349.6,349.3583,,,,,,,
1146,"Multitude of references, see Table S5 (Ionic Liquids)",,Arylpyrazolium,C9H8N2,144.2,144.0687,C1=CC=C(C=C1)N2C=CC=N2,2.06,2.06,InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H,WITMXBRCQWOZPX-UHFFFAOYSA-N,70769,DTXSID30150108
1147,"Multitude of references, see Table S5 (Ionic Liquids)",,Diarylpyrazolium,C15H13N2,221.3,221.1079,C1=C[N+](N=C1)(C1=CC=CC=C1)C1=CC=CC=C1,0.33,0.33,InChI=1S/C15H13N2/c1-3-8-14(9-4-1)17(13-7-12-16-17)15-10-5-2-6-11-15/h1-13H/q+1,HKXGOYJREGRGPC-UHFFFAOYSA-N,19370648,-
1148,"Multitude of references, see Table S5 (Ionic Liquids)",,Thiazolium + C1,C4H6NS,100.2,100.0221,,,,,,,
1149,"Multitude of references, see Table S5 (Ionic Liquids)",,Thiazolium + C2,C5H8NS,114.2,114.0377,,,,,,,
1150,"Multitude of references, see Table S5 (Ionic Liquids)",,Thiazolium + C4,C7H12NS,142.2,142.0690,,,,,,,
1151,"Multitude of references, see Table S5 (Ionic Liquids)",,Thiazolium + C6,C9H16NS,170.3,170.1003,,,,,,,
1152,"Multitude of references, see Table S5 (Ionic Liquids)",,Thiazolium + C8,C11H20NS,198.3,198.1316,,,,,,,
1153,"Multitude of references, see Table S5 (Ionic Liquids)",,Thiazolium + C10,C13H24NS,226.4,226.1629,,,,,,,
1154,"Multitude of references, see Table S5 (Ionic Liquids)",,Aryl-Thiazolium,C9H7NS,161.2,161.0299,C1=CC=C(C=C1)C2=NC=CS2,2.64,2.66,InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,WYKHSBAVLOPISI-UHFFFAOYSA-N,547494,DTXSID70338201
1155,"Multitude of references, see Table S5 (Ionic Liquids)",,Hydroxyethyl Thiazolium,C5H8NOS,130.2,130.0327,C1=CSC=[N+]1CCO,-3.09,-3.09,"InChI=1S/C5H8NOS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2/q+1",SMUMNAJURYZMBT-UHFFFAOYSA-N,3559338,-
1156,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C1,CH5S,49.1,49.0112,,,,,,,
1157,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C2,C2H7S,63.1,63.0268,,,,,,,
1158,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C3,C3H9S,77.2,77.0425,C[S+](C)C,-0.08,-0.08,InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1,NRZWQKGABZFFKE-UHFFFAOYSA-N,1147,-
1159,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C4,C4H11S,91.2,91.0581,,,,,,,
1160,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C5,C5H13S,105.2,105.0738,,,,,,,
1161,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C6,C6H15S,119.2,119.0894,,,,,,,
1162,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C7,C7H17S,133.3,133.1051,,,,,,,
1163,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C8,C8H19S,147.3,147.1207,,,,,,,
1164,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C9,C9H21S,161.3,161.1364,,,,,,,
1165,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C10,C10H23S,175.4,175.1520,,,,,,,
1166,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C11,C11H25S,189.4,189.1677,,,,,,,
1167,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C12,C12H27S,203.4,203.1833,,,,,,,
1168,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C13,C13H29S,217.4,217.1990,,,,,,,
1169,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C14,C14H31S,231.5,231.2146,,,,,,,
1170,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C15,C15H33S,245.5,245.2303,,,,,,,
1171,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C16,C16H35S,259.5,259.2459,,,,,,,
1172,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C17,C17H37S,273.5,273.2616,,,,,,,
1173,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C18,C18H39S,287.6,287.2772,,,,,,,
1174,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C19,C19H41S,301.6,301.2929,,,,,,,
1175,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C20,C20H43S,315.6,315.3085,,,,,,,
1176,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C21,C21H45S,329.7,329.3242,,,,,,,
1177,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C22,C22H47S,343.7,343.3398,,,,,,,
1178,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C24,C24H51S,371.7,371.3711,,,,,,,
1179,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C26,C26H55S,399.8,399.4024,,,,,,,
1180,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C28,C28H59S,427.8,427.4337,,,,,,,
1181,"Multitude of references, see Table S5 (Ionic Liquids)",,Sulfonium + C30,C30H63S,455.9,455.4650,,,,,,,
1182,"Multitude of references, see Table S5 (Ionic Liquids)",,Aryl-Sulfonium,C6H6S,110.2,110.0190,[SH2+]C1=CC=CC=C1,0.65,1.25,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H/p+1",RMVRSNDYEFQCLF-UHFFFAOYSA-O,12099100,-
1183,"Multitude of references, see Table S5 (Ionic Liquids)",,Diaryl-Sulfonium,C12H10S,186.3,186.0503,[SH+](C1=CC=CC=C1)C1=CC=CC=C1,2.08,2.08,InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H/p+1,LTYMSROWYAPPGB-UHFFFAOYSA-O,22290449,-
1184,"Multitude of references, see Table S5 (Ionic Liquids)",,Triaryl-Sulfonium,C18H15S,263.4,263.0894,C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1,3.96,3.96,InChI=1S/C18H15S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1,WLOQLWBIJZDHET-UHFFFAOYSA-N,61344,DTXSID30275668
1185,"Multitude of references, see Table S5 (Ionic Liquids)",,Benzalkonium + C10,C19H34N,276.5,276.2691,,,,,,,
1186,"Multitude of references, see Table S5 (Ionic Liquids)",,Benzalkonium + C12,C21H38N,304.5,304.3004,CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1,1.74,1.74,"InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1",UARILQSOMYIQCM-UHFFFAOYSA-N,13763,DTXSID9048146
1187,"Multitude of references, see Table S5 (Ionic Liquids)",,Piperazinium + C4,C8H18N2,142.2,142.1470,,,,,,,
1188,"Multitude of references, see Table S5 (Ionic Liquids)",,Triphenylcarbenium,C19H15,243.3,243.1174,C1=CC=C(C=C1)[C+](C2=CC=CC=C2)C3=CC=CC=C3,2.03,2.03,InChI=1S/C19H15/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1,OLFPYUPGPBITMH-UHFFFAOYSA-N,84899,-
1189,"Multitude of references, see Table S5 (Ionic Liquids)",,Morpholinium + C5,C9H20NO,158.3,158.1545,,,,,,,
1190,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl methylimidazolium + C1,C7H10N2F3,179.2,179.0796,,,,,,,
1191,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl methylimidazolium + C4,C10H10N2F9,329.2,329.0700,,,,,,,
1192,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl methylimidazolium + C6,C12H10N2F13,429.2,429.0636,,,,,,,
1193,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl methylimidazolium + C8,C14H10N2F17,529.2,529.0572,,,,,,,
1194,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl butylimidazolium + C6,C15H16N2F13,471.3,471.1106,,,,,,,
1195,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl trimethylphosphonium + C4,C9H13F9P,323.2,323.0611,,,,,,,
1196,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl trimethylphosphonium + C6,C11H13F13P,423.2,423.0547,,,,,,,
1197,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl trimethylphosphonium + C10,C15H13F21P,623.2,623.0420,,,,,,,
1198,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl tributylphosphonium + C4,C18H31F9P,449.4,449.2020,,,,,,,
1199,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl tributylphosphonium + C6,C20H31F13P,549.4,549.1956,,,,,,,
1200,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl tributylphosphonium + C10,C24H31F21P,749.5,749.1828,,,,,,,
1201,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl trioctylphosphonium + C4,C30H55F9P,617.7,617.3898,,,,,,,
1202,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl trioctylphosphonium + C6,C32H55F13P,717.7,717.3834,,,,,,,
1203,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluoroalkyl trioctylphosphonium + C10,C36H55F21P,917.8,917.3706,,,,,,,
1204,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluorobutyl tripropylammonium,C15H25NF9,390.4,390.1843,CCC[N+](CCC)(CCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1.99,1.99,"InChI=1S/C15H25F9N/c1-4-8-25(9-5-2,10-6-3)11-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h4-11H2,1-3H3/q+1",WIWXQAJUJWSYJL-UHFFFAOYSA-N,71377731,-
1205,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluorobutyl tributylammonium,C18H31NF9,432.4,432.2313,CCCC[N+](CCCC)(CCCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,3.33,3.33,"InChI=1S/C18H31F9N/c1-4-7-11-28(12-8-5-2,13-9-6-3)14-10-15(19,20)16(21,22)17(23,24)18(25,26)27/h4-14H2,1-3H3/q+1",VWODYIFWWHAACY-UHFFFAOYSA-N,85813076,-
1206,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethylperfluorooctyl tripropylammonium,C19H25NF17,590.4,590.1716,CCC[N+](CCC)(CCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.8,4.8,"InChI=1S/C19H25F17N/c1-4-8-37(9-5-2,10-6-3)11-7-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h4-11H2,1-3H3/q+1",LPLOEEPYBVCXIX-UHFFFAOYSA-N,0,-
1207,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Methyl-3-ethyltrifluoromethyl-1,2,4-triazolium",C6H9N3F3,180.2,180.0749,CN1C=N[N+](CCC(F)(F)F)=C1,-1.96,-1.96,"InChI=1S/C6H9F3N3/c1-11-4-10-12(5-11)3-2-6(7,8)9/h4-5H,2-3H2,1H3/q+1",VCQVEVBUVJAQLX-UHFFFAOYSA-N,0,-
1208,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Butyl-3-ethyltrifluoromethyl-1,2,4-triazolium",C9H15N3F3,222.2,222.1218,CCCCN1C=N[N+](CCC(F)(F)F)=C1,-0.7,-0.7,"InChI=1S/C9H15F3N3/c1-2-3-5-14-7-13-15(8-14)6-4-9(10,11)12/h7-8H,2-6H2,1H3/q+1",ZNPVLQJPDRNCLA-UHFFFAOYSA-N,0,-
1209,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Heptyl-3-ethyltrifluoromethyl-1,2,4-triazolium",C12H21N3F3,264.3,264.1688,CCCCCCCN1C=N[N+](CCC(F)(F)F)=C1,0.56,0.56,"InChI=1S/C12H21F3N3/c1-2-3-4-5-6-8-17-10-16-18(11-17)9-7-12(13,14)15/h10-11H,2-9H2,1H3/q+1",TXTXNJHIGOSHJZ-UHFFFAOYSA-N,0,-
1210,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Decyl-3-ethyltrifluoromethyl-1,2,4-triazolium",C15H27N3F3,306.4,306.2157,CCCCCCCCCCN1C=N[N+](CCC(F)(F)F)=C1,1.82,1.82,"InChI=1S/C15H27F3N3/c1-2-3-4-5-6-7-8-9-11-20-13-19-21(14-20)12-10-15(16,17)18/h13-14H,2-12H2,1H3/q+1",PFLBTZDUXKLESB-UHFFFAOYSA-N,0,-
1211,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Methyl-3-ethylperfluorobutyl-1,2,4-triazolium",C9H9N3F9,330.2,330.0653,CN1C=N[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,0.48,0.48,"InChI=1S/C9H9F9N3/c1-20-4-19-21(5-20)3-2-6(10,11)7(12,13)8(14,15)9(16,17)18/h4-5H,2-3H2,1H3/q+1",PNDPBWXMSPDXNO-UHFFFAOYSA-N,0,-
1212,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Butyl-3-ethylperfluorobutyl-1,2,4-triazolium",C12H15N3F9,372.3,372.1122,CCCCN1C=N[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,1.81,1.81,"InChI=1S/C12H15F9N3/c1-2-3-5-23-7-22-24(8-23)6-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h7-8H,2-6H2,1H3/q+1",SQCRQABCVIBMBQ-UHFFFAOYSA-N,0,-
1213,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Heptyl-3-ethylperfluorobutyl-1,2,4-triazolium",C15H21N3F9,414.3,414.1592,CCCCCCCN1C=N[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,3.14,3.14,"InChI=1S/C15H21F9N3/c1-2-3-4-5-6-8-26-10-25-27(11-26)9-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h10-11H,2-9H2,1H3/q+1",WBKKHBIUSSRYCC-UHFFFAOYSA-N,0,-
1214,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Decyl-3-ethylperfluorobutyl-1,2,4-triazolium",C18H27N3F9,456.4,456.2061,CCCCCCCCCCN1C=N[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,4.47,4.47,"InChI=1S/C18H27F9N3/c1-2-3-4-5-6-7-8-9-11-29-13-28-30(14-29)12-10-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3/q+1",AEPGXQFCKSTJDJ-UHFFFAOYSA-N,0,-
1215,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Methyl-3-ethylperfluorohexyl-1,2,4-triazolium",C11H9N3F13,430.2,430.0589,CN1C=N[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,1.88,1.88,"InChI=1S/C11H9F13N3/c1-26-4-25-27(5-26)3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H,2-3H2,1H3/q+1",RXKWWEMRIZQMEI-UHFFFAOYSA-N,0,-
1216,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Butyl-3-ethylperfluorohexyl-1,2,4-triazolium",C14H15N3F13,472.3,472.1058,CCCCN1C=N[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,3.21,3.21,"InChI=1S/C14H15F13N3/c1-2-3-5-29-7-28-30(8-29)6-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,2-6H2,1H3/q+1",IRJKSKZWUPLERA-UHFFFAOYSA-N,0,-
1217,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Heptyl-3-ethylperfluorohexyl-1,2,4-triazolium",C17H21N3F13,514.4,514.1528,CCCCCCCN1C=N[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,4.54,4.54,"InChI=1S/C17H21F13N3/c1-2-3-4-5-6-8-32-10-31-33(11-32)9-7-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10-11H,2-9H2,1H3/q+1",MGTADQAPELIOHD-UHFFFAOYSA-N,0,-
1218,"Multitude of references, see Table S5 (Ionic Liquids)",,"1-Decyl-3-ethylperfluorohexyl-1,2,4-triazolium",C20H27N3F13,556.4,556.1997,CCCCCCCCCCN1C=N[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1,5.88,5.88,"InChI=1S/C20H27F13N3/c1-2-3-4-5-6-7-8-9-11-35-13-34-36(14-35)12-10-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,2-12H2,1H3/q+1",HYPXOGWDTVPVFD-UHFFFAOYSA-N,0,-
1219,"Multitude of references, see Table S5 (Ionic Liquids)",,"1,4,5-Trimethyl-3-trifluoromethyl-1,2,4-triazolium",C6H8N3F3,179.1,179.0670,CN1N=C([N+](C)=C1C)C(F)(F)F,-3.43,-3.43,"InChI=1S/C6H9F3N3/c1-4-11(2)5(6(7,8)9)10-12(4)3/h1-3H3/q+1",DJGGLWKWITYNIN-UHFFFAOYSA-N,91431739,-
1220,"Multitude of references, see Table S5 (Ionic Liquids)",,"1,4,5-Trimethyl-3-perfluorooctyl-1,2,4-triazolium",C13H8N3F17,529.2,529.0447,CN1N=C([N+](C)=C1C)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,1.47,1.47,"InChI=1S/C13H9F17N3/c1-4-32(2)5(31-33(4)3)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-3H3/q+1",FIKDSGKREKIYRC-UHFFFAOYSA-N,12117503,-
1221,"Multitude of references, see Table S5 (Ionic Liquids)",,4-Methyl-N-(trifluoroethyl)pyridinium,C8H9NF3,176.2,176.0687,CC1=CC=[N+](CC(F)(F)F)C=C1,-1.72,-1.72,"InChI=1S/C8H9F3N/c1-7-2-4-12(5-3-7)6-8(9,10)11/h2-5H,6H2,1H3/q+1",IRUGCXXVGUORCY-UHFFFAOYSA-N,11248060,-
1222,"Multitude of references, see Table S5 (Ionic Liquids)",,"N-Ethyltrifluoromethyl-4,4'-bipyridinium",C13H12N2F3,253.2,253.0953,FC(F)(F)CC[N+]1=CC=C(C=C1)C1=CC=[NH+]C=C1,-2.54,-1.79,"InChI=1S/C13H12F3N2/c14-13(15,16)5-10-18-8-3-12(4-9-18)11-1-6-17-7-2-11/h1-4,6-9H,5,10H2/q+1/p+1",RNZRIVNEOXCIKB-UHFFFAOYSA-O,0,-
1223,"Multitude of references, see Table S5 (Ionic Liquids)",,"N-Ethylperfluorohexyl-4,4'-bipyridinium",C18H12N2F13,503.3,503.0793,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[N+]1=CC=C(C=C1)C1=CC=[NH+]C=C1,1.23,1.97,"InChI=1S/C18H12F13N2/c19-13(20,5-10-33-8-3-12(4-9-33)11-1-6-32-7-2-11)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h1-4,6-9H,5,10H2/q+1/p+1",YWWAGWXFPJDFDR-UHFFFAOYSA-O,0,-
1224,"Multitude of references, see Table S5 (Ionic Liquids)",,"N-Ethylperfluorooctyl-4,4'-bipyridinium",C20H12N2F17,603.3,603.0729,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[N+]1=CC=C(C=C1)C1=CC=[NH+]C=C1,2.64,3.37,"InChI=1S/C20H12F17N2/c21-13(22,5-10-39-8-3-12(4-9-39)11-1-6-38-7-2-11)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,6-9H,5,10H2/q+1/p+1",JIDBBTSSEGCAGV-UHFFFAOYSA-O,0,-
1225,"Multitude of references, see Table S5 (Ionic Liquids)",,"N,N'-bis(Ethyltrifluoromethyl)-4,4'-bipyridinium",C16H16N2F6,350.3,350.1218,FC(F)(F)CC[N+]1=CC=C(C=C1)C1=CC=[N+](CCC(F)(F)F)C=C1,-4.74,-4.74,"InChI=1S/C16H16F6N2/c17-15(18,19)5-11-23-7-1-13(2-8-23)14-3-9-24(10-4-14)12-6-16(20,21)22/h1-4,7-10H,5-6,11-12H2/q+2",AAIGLDHMTQNWHC-UHFFFAOYSA-N,85879365,-
1226,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethyltrifluoromethyl pyrazinium,C7H8N2F3,177.1,177.0640,FC(F)(F)CC[n+]1ccncc1,-3.45,-3.45,"InChI=1S/C7H8F3N2/c8-7(9,10)1-4-12-5-2-11-3-6-12/h2-3,5-6H,1,4H2/q+1",IEYNVNRCHCFXEA-UHFFFAOYSA-N,12138834,-
1227,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Butyltetrafluoroethylpentafluorosulfanyl pyridinium,C11H13NF9S,362.3,362.0625,FC(F)(CCCC[n+]1ccccc1)C(F)(F)S(F)(F)(F)(F)F,1.55,1.55,"InChI=1S/C11H13F9NS/c12-10(13,11(14,15)22(16,17,18,19)20)6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8H,2,5-6,9H2/q+1",ADDNNJMCKPIAMT-UHFFFAOYSA-N,101757815,-
1228,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Ethyltetrafluoroethylpentafluorosulfanyl pyridinium,C9H9NF9S,334.2,334.0312,FC(F)(CC[n+]1ccccc1)C(F)(F)S(F)(F)(F)(F)F,1.1,1.1,"InChI=1S/C9H9F9NS/c10-8(11,4-7-19-5-2-1-3-6-19)9(12,13)20(14,15,16,17)18/h1-3,5-6H,4,7H2/q+1",PAPGTILUXIAAQS-UHFFFAOYSA-N,101757814,-
1229,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Ethylperfluorobutylpentafluorosulfanyl pyridinium,C11H9NF13S,434.2,434.0248,FC(F)(CC[n+]1ccccc1)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F,2.76,2.76,"InChI=1S/C11H9F13NS/c12-8(13,4-7-25-5-2-1-3-6-25)9(14,15)10(16,17)11(18,19)26(20,21,22,23)24/h1-3,5-6H,4,7H2/q+1",SZFAAOVOWJIWIK-UHFFFAOYSA-N,101757818,-
1230,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Ethyltrifluoromethyl pyridinium,C8H9NF3,176.2,176.0687,FC(F)(F)CC[n+]1ccccc1,-2.21,-2.21,"InChI=1S/C8H9F3N/c9-8(10,11)4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7H2/q+1",NSMXUXUWPNRQEN-UHFFFAOYSA-N,151251909,-
1231,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Ethylperfluorohexyl pyridinium,C13H9NF13,426.2,426.0527,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[n+]1ccccc1,1.54,1.54,"InChI=1S/C13H9F13N/c14-8(15,4-7-27-5-2-1-3-6-27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-3,5-6H,4,7H2/q+1",IWKHPOSBTVOEFD-UHFFFAOYSA-N,20445477,-
1232,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Butyltetrafluoroethylpentafluorosulfanyl pyridazinium,C10H12N2F9S,363.3,363.0577,FC(F)(CCCC[N+]1=NC=CC=C1)C(F)(F)S(F)(F)(F)(F)F,1.87,1.87,"InChI=1S/C10H12F9N2S/c11-9(12,10(13,14)22(15,16,17,18)19)5-1-3-7-21-8-4-2-6-20-21/h2,4,6,8H,1,3,5,7H2/q+1",WLQPMYOVVVQZBV-UHFFFAOYSA-N,0,-
1233,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Ethyltetrafluoroethylpentafluorosulfanyl pyridazinium,C8H8N2F9S,335.2,335.0264,FC(F)(CC[N+]1=NC=CC=C1)C(F)(F)S(F)(F)(F)(F)F,1.42,1.42,"InChI=1S/C8H8F9N2S/c9-7(10,3-6-19-5-2-1-4-18-19)8(11,12)20(13,14,15,16)17/h1-2,4-5H,3,6H2/q+1",JBBILWNFQVLZQB-UHFFFAOYSA-N,101757817,-
1234,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Ethylperfluorobutylpentafluorosulfanyl pyridazinium,C10H8N2F13S,435.2,435.0201,FC(F)(CC[N+]1=NC=CC=C1)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F,3.08,3.08,"InChI=1S/C10H8F13N2S/c11-7(12,3-6-25-5-2-1-4-24-25)8(13,14)9(15,16)10(17,18)26(19,20,21,22)23/h1-2,4-5H,3,6H2/q+1",SSXOGJZLONHPEH-UHFFFAOYSA-N,0,-
1235,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Ethyltrifluoromethyl pyridazinium,C7H8N2F3,177.1,177.0640,FC(F)(F)CC[N+]1=NC=CC=C1,-1.55,-1.55,"InChI=1S/C7H8F3N2/c8-7(9,10)3-6-12-5-2-1-4-11-12/h1-2,4-5H,3,6H2/q+1",MUSBCODIBLMUEY-UHFFFAOYSA-N,12138822,-
1236,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Ethylperfluorohexyl pyridazinium,C12H8N2F13,427.2,427.0480,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[N+]1=NC=CC=C1,2.15,2.15,"InChI=1S/C12H8F13N2/c13-7(14,3-6-27-5-2-1-4-26-27)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2,4-5H,3,6H2/q+1",QFTYYPQROVABFX-UHFFFAOYSA-N,12138824,-
1237,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Methyl-3-butyltetrafluoroethylpentafluorosulfanyl imidazolium,C10H14N2F9S,365.3,365.0734,CN1C=C[N+](CCCCC(F)(F)C(F)(F)S(F)(F)(F)(F)F)=C1,1.02,1.02,"InChI=1S/C10H14F9N2S/c1-20-6-7-21(8-20)5-3-2-4-9(11,12)10(13,14)22(15,16,17,18)19/h6-8H,2-5H2,1H3/q+1",JMWNXFITAHIDAT-UHFFFAOYSA-N,101757812,-
1238,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Methyl-3-ethyltetrafluoroethylpentafluorosulfanyl imidazolium,C8H10N2F9S,337.2,337.0421,CN1C=C[N+](CCC(F)(F)C(F)(F)S(F)(F)(F)(F)F)=C1,0.56,0.56,"InChI=1S/C8H10F9N2S/c1-18-4-5-19(6-18)3-2-7(9,10)8(11,12)20(13,14,15,16)17/h4-6H,2-3H2,1H3/q+1",IUWRKXFQGZDRNY-UHFFFAOYSA-N,101757816,-
1239,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Methyl-3-ethylperfluorobutylpentafluorosulfanyl imidazolium,C10H10N2F13S,437.2,437.0357,CN1C=C[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F)=C1,2.23,2.23,"InChI=1S/C10H10F13N2S/c1-24-4-5-25(6-24)3-2-7(11,12)8(13,14)9(15,16)10(17,18)26(19,20,21,22)23/h4-6H,2-3H2,1H3/q+1",DIJGUPHGRNDVFI-UHFFFAOYSA-N,101757819,-
1240,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Butyltetrafluoroethylpentafluorosulfanyl-3-propyltriazolium,C11H17N3F9S,394.3,394.0999,CCCN1C=[N+](CCCCC(F)(F)C(F)(F)S(F)(F)(F)(F)F)C=N1,0.86,0.86,"InChI=1S/C11H17F9N3S/c1-2-6-23-9-22(8-21-23)7-4-3-5-10(12,13)11(14,15)24(16,17,18,19)20/h8-9H,2-7H2,1H3/q+1",VJJNSQILMAYIMS-UHFFFAOYSA-N,101757813,-
1241,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Ethyltetrafluoroethylpentafluorosulfanyl-3-propyltriazolium,C9H13N3F9S,366.3,366.0686,CCCN1C=[N+](CCC(F)(F)C(F)(F)S(F)(F)(F)(F)F)C=N1,0.4,0.4,"InChI=1S/C9H13F9N3S/c1-2-4-21-7-20(6-19-21)5-3-8(10,11)9(12,13)22(14,15,16,17)18/h6-7H,2-5H2,1H3/q+1",ULVNFAQSXACVAJ-UHFFFAOYSA-N,0,-
1242,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Ethylperfluorobutylpentafluorosulfanyl-3-propyltriazolium,C11H13N3F13S,466.3,466.0623,CCCN1C=[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F)C=N1,2.07,2.07,"InChI=1S/C11H13F13N3S/c1-2-4-27-7-26(6-25-27)5-3-8(12,13)9(14,15)10(16,17)11(18,19)28(20,21,22,23)24/h6-7H,2-5H2,1H3/q+1",DQNHBUABUFMNIQ-UHFFFAOYSA-N,0,-
1243,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Ethyltrifluoromethyl-3-propyltriazolium,C8H13N3F3,208.2,208.1062,CCCN1C=[N+](CCC(F)(F)F)C=N1,-2.7,-2.7,"InChI=1S/C8H13F3N3/c1-2-4-14-7-13(6-12-14)5-3-8(9,10)11/h6-7H,2-5H2,1H3/q+1",ZBBZQMKRFQTLDK-UHFFFAOYSA-N,0,-
1244,"Multitude of references, see Table S5 (Ionic Liquids)",,1-Ethylperfluorohexyl-3-propyltriazolium,C13H13N3F13,458.2,458.0902,CCCN1C=[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=N1,1.28,1.28,"InChI=1S/C13H13F13N3/c1-2-4-29-7-28(6-27-29)5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5H2,1H3/q+1",QCNBSNPDMKXQNG-UHFFFAOYSA-N,0,-
1245,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Methyl-N-trifluoroethoxyethyl-morpholinium,C9H17NOF3,212.2,212.1262,C[N+]1(CCOCC(F)(F)F)CCOCC1,-3.28,-3.28,"InChI=1S/C9H17F3NO2/c1-13(2-5-14-6-3-13)4-7-15-8-9(10,11)12/h2-8H2,1H3/q+1",FYEKZBJDOPQHCJ-UHFFFAOYSA-N,101731127,-
1246,"Multitude of references, see Table S5 (Ionic Liquids)",,N-Methyl-N-octafluoropentoxyethyl-morpholinium,C12H18NOF8,344.3,344.1261,[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC[N+]1(C)CCOCC1,-1.67,-1.67,"InChI=1S/C12H18F8NO2/c1-21(2-5-22-6-3-21)4-7-23-8-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-8H2,1H3/q+1",JGSXNNAJEDSMKH-UHFFFAOYSA-N,101731129,-
1247,"Multitude of references, see Table S5 (Ionic Liquids)",,Choline,C5H14NO,104.2,104.1075,C[N+](C)(C)CCO,-4.66,-4.66,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",OEYIOHPDSNJKLS-UHFFFAOYSA-N,305,DTXSID8043789
1248,"Multitude of references, see Table S5 (Ionic Liquids)",,Triflate (Trifluoromethanesulfonic acid),CHO3F3S,150.1,149.9599,OS(=O)(=O)C(F)(F)F,-1.23,-1.23,"InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)",ITMCEJHCFYSIIV-UHFFFAOYSA-N,62406,DTXSID2044397
1249,"Multitude of references, see Table S5 (Ionic Liquids)",,"2,2,2-trifluoro-N-(trifluoromethanesulfonyl)acetamide",C3HNO3F6S,245.1,244.9581,FC(F)(F)C(=O)NS(=O)(=O)C(F)(F)F,0.75,0.75,"InChI=1S/C3HF6NO3S/c4-2(5,6)1(11)10-14(12,13)3(7,8)9/h(H,10,11)",CFYBHDCZEADVJH-UHFFFAOYSA-N,12127911,DTXSID40478087
1250,"Multitude of references, see Table S5 (Ionic Liquids)",,Bis(trifluoromethanesulfonyl)imide,C2NO4F6S2,280.1,279.9173,C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,1.94,1.94,"InChI=1S/C2F6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/q-1",NHHWJSXMTZIPES-UHFFFAOYSA-N,0,DTXSID70872377
1251,"Multitude of references, see Table S5 (Ionic Liquids)",,Bis(pentafluoroethanesulfonyl)imide,C4NO4F10S2,380.2,379.9109,C(C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(C(F)(F)F)(F)F)(F)(F)F,2.1,2.1,"InChI=1S/C4F10NO4S2/c5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/q-1",SLSPYQCCSCAKIB-UHFFFAOYSA-N,4067273,-
1252,"Multitude of references, see Table S5 (Ionic Liquids)",,"2,2,3,3,4,4,5,5-Octafluoropentylsulfate",C5H4O4F8S,312.1,311.9703,OS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,-0.27,-0.27,"InChI=1S/C5H4F8O4S/c6-2(7)4(10,11)5(12,13)3(8,9)1-17-18(14,15)16/h2H,1H2,(H,14,15,16)",IIAOVMCGUVEGDU-UHFFFAOYSA-N,11525234,-
1253,"Multitude of references, see Table S5 (Ionic Liquids)",,"4,4,5,5,5-Pentafluoropentyl sulfate",C5H7O4F5S,258.2,257.9985,OS(=O)(=O)OCCCC(F)(F)C(F)(F)F,-0.84,-0.84,"InChI=1S/C5H7F5O4S/c6-4(7,5(8,9)10)2-1-3-14-15(11,12)13/h1-3H2,(H,11,12,13)",SZNKTIUSIMCHRA-UHFFFAOYSA-N,86233917,-
1254,"Multitude of references, see Table S5 (Ionic Liquids)",,"2,3,4,5,6-Pentafluorophenyl-nonafluorobutylsulfonamide",C10HNO2F14S,465.2,464.9504,FC1=C(F)C(F)=C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)=C1F,3.7,3.7,"InChI=1S/C10HF14NO2S/c11-1-2(12)4(14)6(5(15)3(1)13)25-28(26,27)10(23,24)8(18,19)7(16,17)9(20,21)22/h25H",GZGDCCBHZJSYLK-UHFFFAOYSA-N,20395353,-
1255,"Multitude of references, see Table S5 (Ionic Liquids)",,CF3CHFO(CF2)2SO3 or CF3CF2OCHFCF2SO3,C4H2O4F8S,298.1,297.9546,,,,,,,
1256,"Multitude of references, see Table S5 (Ionic Liquids)",,Tetrafluoroborate,HF4B,87.8,88.0107,[B-](F)(F)(F)F,-1.13,-1.13,"InChI=1S/BF4/c2-1(3,4)5/q-1",ODGCEQLVLXJUCC-UHFFFAOYSA-N,26255,DTXSID4043773
1257,"Multitude of references, see Table S5 (Ionic Liquids)",,Trifluoromethyltrifluoroborate,CF6B,136.8,136.9997,[B-](C(F)(F)F)(F)(F)F,2.19,2.19,"InChI=1S/CBF6/c3-1(4,5)2(6,7)8/q-1",ZJXKJUZXUHPNNH-UHFFFAOYSA-N,11252298,-
1258,"Multitude of references, see Table S5 (Ionic Liquids)",,Pentafluoroethyltrifluoroborate,C2F8B,186.8,186.9965,[B-](C(C(F)(F)F)(F)F)(F)(F)F,2.25,2.25,"InChI=1S/C2BF8/c4-1(5,2(6,7)8)3(9,10)11/q-1",ZXGDRPWPOZQRQY-UHFFFAOYSA-N,12104942,-
1259,"Multitude of references, see Table S5 (Ionic Liquids)",,Perfluoropropyltrifluoroborate,C3F10B,236.8,236.9933,F[B-](F)(F)C(F)(F)C(F)(F)C(F)(F)F,3.09,3.09,"InChI=1S/C3BF10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14/q-1",BSEXUSFORPDNSU-UHFFFAOYSA-N,12104944,-
1260,"Multitude of references, see Table S5 (Ionic Liquids)",,Perfluorobutyltrifluoroborate,C4F12B,286.8,286.9901,F[B-](F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,3.92,3.92,"InChI=1S/C4BF12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17/q-1",GVHUPPZWFMURCW-UHFFFAOYSA-N,12104946,-
1261,"Multitude of references, see Table S5 (Ionic Liquids)",,Methyltrifluoroborate,CH3F3B,82.8,83.0280,[B-](C)(F)(F)F,0.54,0.54,"InChI=1S/CH3BF3/c1-2(3,4)5/h1H3/q-1",LWDVCEGDWIJDJC-UHFFFAOYSA-N,5257871,-
1262,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethyltrifluoroborate,C2H5F3B,96.9,97.0436,[B-](CC)(F)(F)F,1.07,1.07,"InChI=1S/C2H5BF3/c1-2-3(4,5)6/h2H2,1H3/q-1",JUMPZTUFDIFDLI-UHFFFAOYSA-N,11600680,-
1263,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethenyltrifluoroborate,C2H3F3B,94.9,95.0280,[B-](C=C)(F)(F)F,1.06,1.06,"InChI=1S/C2H3BF3/c1-2-3(4,5)6/h2H,1H2/q-1",JXNIXNJQEBMELS-UHFFFAOYSA-N,11073469,-
1264,"Multitude of references, see Table S5 (Ionic Liquids)",,Propyltrifluoroborate,C3H7F3B,110.9,111.0593,[B-](CCC)(F)(F)F,1.46,1.46,"InChI=1S/C3H7BF3/c1-2-3-4(5,6)7/h2-3H2,1H3/q-1",UHUCOXBNSICWFZ-UHFFFAOYSA-N,63701728,-
1265,"Multitude of references, see Table S5 (Ionic Liquids)",,Butyltrifluoroborate,C4H9F3B,124.9,125.0749,[B-](CCCC)(F)(F)F,1.86,1.86,"InChI=1S/C4H9BF3/c1-2-3-4-5(6,7)8/h2-4H2,1H3/q-1",UWOFMFGSQUDOTD-UHFFFAOYSA-N,11389580,-
1266,"Multitude of references, see Table S5 (Ionic Liquids)",,Pentyltrifluoroborate,C5H11F3B,138.9,139.0906,[B-](CCCCC)(F)(F)F,2.26,2.26,"InChI=1S/C5H11BF3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3/q-1",VWAVGHJLXBYGIW-UHFFFAOYSA-N,46318059,-
1267,"Multitude of references, see Table S5 (Ionic Liquids)",,"Tetrakis(dimethyl(1H,1H,2H,2H-perfluorooctyl)silyl)phenyl)borate",C64H56F52BSi4,1936.2,1935.2722,,,,,,,
1268,"Multitude of references, see Table S5 (Ionic Liquids)",,3-(Trifluoroborate)butylnitrile,C4H6NF3B,135.9,136.0545,,,,,,,
1269,"Multitude of references, see Table S5 (Ionic Liquids)",,tert-butyl-perfluoropropyl-?-diketonate,C10H11O2F7,296.2,296.0647,,,,,,,
1270,"Multitude of references, see Table S5 (Ionic Liquids)",,bis(trifluoromethyl)-?-diketonate,C5H2O2F6,208.1,207.9959,,,,,,,
1271,"Multitude of references, see Table S5 (Ionic Liquids)",,Trifluoromethyl-thiophenyl-?-diketonate,C8H5O2F3S,222.2,221.9962,,,,,,,
1272,"Multitude of references, see Table S5 (Ionic Liquids)",,Trifluoromethyl-furanyl-?-diketonate,C8H5O3F3,206.1,206.0191,,,,,,,
1273,"Multitude of references, see Table S5 (Ionic Liquids)",,Hexafluorophosphate,F6P,145.0,144.9642,F[P-](F)(F)(F)(F)F,0.96,0.96,"InChI=1S/F6P/c1-7(2,3,4,5)6/q-1",LJQLCJWAZJINEB-UHFFFAOYSA-N,9886,DTXSID40872465
1274,"Multitude of references, see Table S5 (Ionic Liquids)",,Tris(pentafluoroethyl)trifluorophosphate,C6F18P,445.0,444.9450,C(C(F)(F)[P-](C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)(F)F)(F)(F)F,5.4,5.4,"InChI=1S/C6F18P/c7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/q-1",OXDZSRZJFHVGGS-UHFFFAOYSA-N,11178283,-
1275,"Multitude of references, see Table S5 (Ionic Liquids)",,Tris(trifluoromethylsulfonyl)methanid,C4HO6F9S3,412.2,411.8792,FC(F)(F)S(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F,4.45,4.45,"InChI=1S/C4HF9O6S3/c5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h1H",MYIAPBDBTMDUDP-UHFFFAOYSA-N,4306514,DTXSID40401774
1276,"Multitude of references, see Table S5 (Ionic Liquids)",,Trifluoroacetic acid,C2HO2F3,114.0,113.9929,OC(=O)C(F)(F)F,-2.62,-2.62,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",DTQVDTLACAAQTR-UHFFFAOYSA-N,6422,DTXSID9041578
1277,"Multitude of references, see Table S5 (Ionic Liquids)",,Hexafluoroantimonate,F6Sb,235.8,234.8942,F[Sb-](F)(F)(F)(F)F,2.06,2.06,InChI=1S/6FH.Sb/h6*1H;/q;;;;;;+5/p-6,MBAKFIZHTUAVJN-UHFFFAOYSA-H,3868826,-
1278,"Multitude of references, see Table S5 (Ionic Liquids)",,Tricyanomethanide,C4HN3,91.1,91.0170,N#CC(C#N)C#N,-2.02,-2.02,InChI=1S/C4HN3/c5-1-4(2-6)3-7/h4H,HFWIMJHBCIGYFH-UHFFFAOYSA-N,5232958,DTXSID20411917
1279,"Multitude of references, see Table S5 (Ionic Liquids)",,Dicyanamide,C2N3,66.0,66.0092,N#CNC#N,-0.23,-0.23,InChI=1S/C2HN3/c3-1-5-2-4/h5H,QWJNFFYFEKXZBF-UHFFFAOYSA-N,10443,DTXSID4052138
1280,"Multitude of references, see Table S5 (Ionic Liquids)",,Tetracyanoborate,C4N4B,114.9,115.0216,[B-](C#N)(C#N)(C#N)C#N,-0.94,-0.94,"InChI=1S/C4BN4/c6-1-5(2-7,3-8)4-9/q-1",KDCFMDHINPOTEA-UHFFFAOYSA-N,10034817,-
1281,"Multitude of references, see Table S5 (Ionic Liquids)",,Bis(oxalo)borate,C4O8B,186.8,186.9686,,,,,,,
1282,"Multitude of references, see Table S5 (Ionic Liquids)",,Diethylphosphate,C4H11O4P,154.1,154.0395,CCOP(O)(=O)OCC,-1.93,-1.93,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",UCQFCFPECQILOL-UHFFFAOYSA-N,654,DTXSID1044699
1283,"Multitude of references, see Table S5 (Ionic Liquids)",,Dimethylphosphate,C2H7O4P,126.0,126.0082,COP(O)(=O)OC,-2.64,-2.64,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",KKUKTXOBAWVSHC-UHFFFAOYSA-N,13134,DTXSID5025150
1284,"Multitude of references, see Table S5 (Ionic Liquids)",,Dibutylphosphate,C8H19O4P,210.2,210.1021,CCCCOP(O)(=O)OCCCC,0.01,0.01,"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)",JYFHYPJRHGVZDY-UHFFFAOYSA-N,7881,DTXSID3040728
1285,"Multitude of references, see Table S5 (Ionic Liquids)",,"bis(2,4,4-trimethylpentyl)phosphinate",C16H35O2P,290.4,290.2375,CC(CC(C)(C)C)CP(O)(=O)CC(C)CC(C)(C)C,2.14,2.14,"InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)",QUXFOKCUIZCKGS-UHFFFAOYSA-N,157898,DTXSID60868724
1286,"Multitude of references, see Table S5 (Ionic Liquids)",,bis(2-ethylhexyl)phosphate,C16H35O4P,322.4,322.2273,CCCCC(CC)COP(O)(=O)OCC(CC)CCCC,3.4,3.4,"InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)",SEGLCEQVOFDUPX-UHFFFAOYSA-N,9275,DTXSID1027134
1287,"Multitude of references, see Table S5 (Ionic Liquids)",,Methyl phosphonate,CH5O3P,96.0,95.9976,CP(O)(O)=O,-5.09,-3.57,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",YACKEPLHDIMKIO-UHFFFAOYSA-N,13818,DTXSID5047748
1288,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethyl phosphonate,C2H7O3P,110.0,110.0133,CCP(O)(O)=O,-4.75,-3.2,"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)",GATNOFPXSDHULC-UHFFFAOYSA-N,204482,DTXSID20218044
1289,"Multitude of references, see Table S5 (Ionic Liquids)",,Ethyl sulfate,C2H6O4S,126.1,125.9987,CCOS(O)(=O)=O,-2.48,-2.48,"InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)",KIWBPDUYBMNFTB-UHFFFAOYSA-N,6004,DTXSID10862151
1290,"Multitude of references, see Table S5 (Ionic Liquids)",,Tosylate,C7H8O3S,172.2,172.0194,CC1=CC=C(C=C1)S(O)(=O)=O,-0.71,-0.71,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",JOXIMZWYDAKGHI-UHFFFAOYSA-N,6101,DTXSID0026701
1291,"Multitude of references, see Table S5 (Ionic Liquids)",,Dodecylbenzenesulfonate,C18H30O3S,326.5,326.1916,CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O,4.18,4.18,"InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)",KWXICGTUELOLSQ-UHFFFAOYSA-N,8485,DTXSID8050443
1292,"Multitude of references, see Table S5 (Ionic Liquids)",,Methanesulfonate,CH4O3S,96.1,95.9881,CS(O)(=O)=O,-3.34,-3.34,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",AFVFQIVMOAPDHO-UHFFFAOYSA-N,6395,DTXSID4026422
1293,"Multitude of references, see Table S5 (Ionic Liquids)",,Methyl sulfate,CH4O4S,112.1,111.9830,COS(O)(=O)=O,-2.84,-2.84,"InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)",JZMJDSHXVKJFKW-UHFFFAOYSA-N,6412,DTXSID2047983
1294,"Multitude of references, see Table S5 (Ionic Liquids)",,Octyl sulfate,C8H18O4S,210.3,210.0926,CCCCCCCCOS(O)(=O)=O,0.26,0.26,"InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)",UZZYXUGECOQHPU-UHFFFAOYSA-N,8885,DTXSID7042433
1295,"Multitude of references, see Table S5 (Ionic Liquids)",,Mandelic acid,C8H8O3,152.1,152.0473,OC(C(O)=O)C1=CC=CC=C1,-2.63,-2.43,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",IWYDHOAUDWTVEP-UHFFFAOYSA-N,1292,DTXSID6023234
1296,"Multitude of references, see Table S5 (Ionic Liquids)",,L-Proline,C5H9NO2,115.1,115.0633,OC(=O)C1CCCN1,-2.59,-2.57,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)",ONIBWKKTOPOVIA-UHFFFAOYSA-N,614,DTXSID9041104
1297,"Multitude of references, see Table S5 (Ionic Liquids)",,Theophylline,C7H8N4O2,180.2,180.0647,CN1C2=NC=NC2=C(O)N(C)C1=O,-3.87,-2.59,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3,12H,1-2H3",QWWNRMAXQRZBHT-UHFFFAOYSA-N,0,-
1298,"Multitude of references, see Table S5 (Ionic Liquids)",,(4-Chloro-2-methylphenoxy)acetic acid,C9H9O3Cl,200.6,200.0240,CC1=C(OCC(O)=O)C=CC(Cl)=C1,-1.12,-1.02,"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",WHKUVVPPKQRRBV-UHFFFAOYSA-N,7204,DTXSID4024195
1299,"Multitude of references, see Table S5 (Ionic Liquids)",,2-(4-Chloro-2-methylphenoxy)propanoic acid,C10H11O3Cl,214.6,214.0397,CC(OC1=C(C)C=C(Cl)C=C1)C(O)=O,-0.55,-0.43,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)",WNTGYJSOUMFZEP-UHFFFAOYSA-N,7153,DTXSID9024194
1300,"Multitude of references, see Table S5 (Ionic Liquids)",,"2-(2,4-Dichlorophenoxy)propanoic acid",C9H8O3Cl2,235.1,233.9851,CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O,-0.46,-0.42,"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",MZHCENGPTKEIGP-UHFFFAOYSA-N,8427,DTXSID0020440
1301,"Multitude of references, see Table S5 (Ionic Liquids)",,"2,4-Dichlorphenoxyacetic acid",C8H6O3Cl2,221.0,219.9694,OC(=O)COC1=C(Cl)C=C(Cl)C=C1,-1.03,-1,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",OVSKIKFHRZPJSS-UHFFFAOYSA-N,1486,DTXSID0020442
1302,"Multitude of references, see Table S5 (Ionic Liquids)",,"4-(2,4-Dichlorophenoxy)butanoic acid",C10H10O3Cl2,249.1,248.0007,OC(=O)CCCOC1=C(Cl)C=C(Cl)C=C1,-0.5,-0.35,"InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)",YIVXMZJTEQBPQO-UHFFFAOYSA-N,1489,DTXSID7024035
1303,"Multitude of references, see Table S5 (Ionic Liquids)",,"2,4,5-Trichlorophenoxyacetic acid",C8H5O3Cl3,255.5,253.9304,OC(=O)COC1=CC(Cl)=C(Cl)C=C1Cl,-0.42,-0.41,"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",SMYMJHWAQXWPDB-UHFFFAOYSA-N,1480,DTXSID5021388
1304,"Multitude of references, see Table S5 (Ionic Liquids)",,4-(4-Chloro-2-methylphenoxy)butanoic acid,C11H13O3Cl,228.7,228.0553,CC1=C(OCCCC(O)=O)C=CC(Cl)=C1,-0.59,-0.24,"InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)",LLWADFLAOKUBDR-UHFFFAOYSA-N,7207,DTXSID4024193
1305,,78491-02-8,Diazolidinyl Urea,C8H14N4O7,278.2,278.0863,C(NC(=O)N(CO)C1C(=O)N(C(=O)N1CO)CO)O,,-3.79,"InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)",SOROIESOUPGGFO-UHFFFAOYSA-N,62277,DTXSID0029559
1306,,2682-20-4,Methylisothiazolinone,C4H5NOS,115.1,115.0092,Cn1c(=O)ccs1,,0.23,"InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3",BEGLCMHJXHIJLR-UHFFFAOYSA-N,39800,DTXSID2034259
1307,,52-51-7,"2-Bromo-2-Nitropropane-1,3-Diol",C3H6NO4Br,200.0,198.9480,C(C(CO)([N+](=O)[O-])Br)O,,-0.19,"InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2",LVDKZNITIUWNER-UHFFFAOYSA-N,2450,DTXSID8024652
1308,,26172-55-4,Methylchloroisothiazolinone,C4H4NOSCl,149.6,148.9702,Cn1c(=O)cc(s1)Cl,,1.35,"InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3",DHNRXBZYEKSXIM-UHFFFAOYSA-N,33344,DTXSID9034286
1309,"Multitude of references, see Table S5 (Ionic Liquids)",1079129-48-8,Bis(fluorosulfonyl)imide ,HF2NO4S2,181.1,180.9315,N(S(=O)(=O)F)S(=O)(=O)F,,-1.08,"InChI=1S/F2HNO4S2/c1-8(4,5)3-9(2,6)7/h3H",KTQDYGVEEFGIIL-UHFFFAOYSA-N,5257894,-
1310,,60633-21-8,Di(tert-butyl)(neopentyl)phosphine,C13H29P,216.3,216.2007,CC(C)(C)CP(C(C)(C)C)C(C)(C)C,,3.16,"InChI=1S/C13H29P/c1-11(2,3)10-14(12(4,5)6)13(7,8)9/h10H2,1-9H3",JBGICSFDKZAWFJ-UHFFFAOYSA-N,546251,DTXSID90338086
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