Category, Compound , Chemical name , CAS No. , CAS_RN ,DTXSID ,Molecular Formula,Monoisotopic Mass,DTXSID,PREFERRED_NAME,DTXCID,CASRN,INCHIKEY,IUPAC_NAME,SMILES,MS_READY_SMILES,INCHI_STRING,MOLECULAR_FORMULA,MONOISOTOPIC_MASS,EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY,DATA_SOURCES,TOXCAST_PERCENT_ACTIVE,TOXCAST_NUMBER_OF_ASSAYS/TOTAL,NUMBER_OF_PUBMED_ARTICLES,PUBCHEM_DATA_SOURCES,CPDAT_COUNT
Tobacco Specific Nitrosamines TSNAs,Nicotine,3-(1-methylpyrrolidin-2-yl)pyridine,54-11-5  ,CAS_RN: 54-11-5  ,DTXSID1020930,C10H14N2,162.115698,DTXSID1020930,Nicotine,DTXCID50930,54-11-5,SNICXCGAKADSCV-JTQLQIEISA-N,3-[(2S)-1-Methylpyrrolidin-2-yl]pyridine,CN1CCC[C@H]1C1=CN=CC=C1,CN1CCCC1C1=CN=CC=C1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",C10H14N2,162.1156985,7.08e-07,126,2.49,17/683,22837,127,60
Tobacco Specific Nitrosamines TSNAs,Cotinine              ,1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one,486-56-6,CAS_RN: 486-56-6,DTXSID1047576,C10H12N2O,176.094963,DTXSID1047576,Cotinine,DTXCID9027576,486-56-6,UIKROCXWUNQSPJ-VIFPVBQESA-N,(5S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one,CN1[C@@H](CCC1=O)C1=CN=CC=C1,CN1C(CCC1=O)C1=CN=CC=C1,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",C10H12N2O,176.094963,1.17e-07,68,0.47,3/633,3467,120,7
Tobacco Specific Nitrosamines TSNAs,NNN,N'-Nitrosonornicotine,16543-55-8,CAS_RN: 16543-55-8,DTXSID4021476,C9H11N3O,177.090212,DTXSID4021476,N'-Nitrosonornicotine,DTXCID401476,16543-55-8,XKABJYQDMJTNGQ-VIFPVBQESA-N,3-[(2S)-1-Nitrosopyrrolidin-2-yl]pyridine,O=NN1CCC[C@H]1C1=CC=CN=C1,O=NN1CCCC1C1=CN=CC=C1,"InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1",C9H11N3O,177.090212,-,26,-,-,239,23,2
Tobacco Specific Nitrosamines TSNAs,3-hydroxycotinine ,3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone,34834-67-8,CAS_RN: 34834-67-8,DTXSID30873224,C10H12N2O2,192.089878,DTXSID30873224,trans-3'-Hydroxycotinine,DTXCID10820731,34834-67-8,XOKCJXZZNAUIQN-DTWKUNHWSA-N,"(3R,5S)-3-Hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one",CN1[C@@H](C[C@@H](O)C1=O)C1=CN=CC=C1,CN1C(CC(O)C1=O)C1=CN=CC=C1,"InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1",C10H12N2O2,192.0898776,-,13,-,-,300,-,2
Tobacco Specific Nitrosamines TSNAs,NNA,4-(methylnitrosamino)-4-(3-pyridyl)butanal,64091-90-3,CAS_RN: 64091-90-3,DTXSID00897139,"	C10H13N3O2",207.233,DTXSID00897139,4-(methylnitrosamino)-4-(3-pyridyl)butanal,DTXCID001326566,64091-90-3,FRJHUNPWTKLYGL-UHFFFAOYSA-N,N-Methyl-N-[4-oxo-1-(pyridin-3-yl)butyl]nitrous amide,CN(N=O)C(CCC=O)C1=CC=CN=C1,CN(N=O)C(CCC=O)C1=CC=CN=C1,"InChI=1/C10H13N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3",C10H13N3O2,207.1007767,-,3,-,-,-,-,-
Tobacco Specific Nitrosamines TSNAs,NNK,4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone,64091-91-4,CAS_RN: 64091-91-4,DTXSID3020881,C10H13N3O2,207.100777,DTXSID3020881,4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone,DTXCID70881,64091-91-4,FLAQQSHRLBFIEZ-UHFFFAOYSA-N,N-Methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]nitrous amide,CN(CCCC(=O)C1=CC=CN=C1)N=O,CN(CCCC(=O)C1=CC=CN=C1)N=O,"InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3",C10H13N3O2,207.1007767,1.34e-07,48,1.42,4/282,895,51,2
Tobacco Specific Nitrosamines TSNAs,NNAL                         ,4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol,76014-81-8 ,CAS_RN: 76014-81-8 ,DTXSID8020880,C10H15N3O2,209.116427,DTXSID8020880,4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol,DTXCID40880,76014-81-8,OGRXKBUCZFFSTL-UHFFFAOYSA-N,N-[4-Hydroxy-4-(pyridin-3-yl)butyl]-N-methylnitrous amide,CN(CCCC(O)C1=CC=CN=C1)N=O,CN(CCCC(O)C1=CC=CN=C1)N=O,"InChI=1/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3",C10H15N3O2,209.1164267,-,34,0.79,2/253,155,-,-
Tobacco Specific Nitrosamines TSNAs,NAB,N?-nitrosoanabasine,37620-20-5,CAS_RN: 37620-20-5,DTXSID3021019,C10H13N3O,191.23,DTXSID3021019,Nitrosoanabasine,DTXCID001019,37620-20-5,BXYPVKMROLGXJI-UHFFFAOYSA-N,3-(1-Nitrosopiperidin-2-yl)pyridine,O=NN1CCCCC1C1=CC=CN=C1,O=NN1CCCCC1C1=CC=CN=C1,"InChI=1/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",C10H13N3O,191.1058621,-,16,-,-,13,40,2
Tobacco Specific Nitrosamines TSNAs,NAT,N?-nitrosoanatabine,887407-16-1,CAS_RN: 887407-16-1,DTXSID40868005,C10H11N3O,189.21,DTXSID40868005,"1-Nitroso-1,2,3,6-tetrahydro-2,3'-bipyridine",DTXCID70222696,887407-16-1,ZJOFAFWTOKDIFH-UHFFFAOYSA-N,"1-Nitroso-1,2,3,6-tetrahydro-2,3'-bipyridine",O=NN1CC=CCC1C1=CC=CN=C1,O=NN1CC=CCC1C1=CC=CN=C1,"InChI=1/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2",C10H11N3O,189.090212,-,4,-,-,-,-,-
Nicotine Alkaloids,Myosmine,"3-(3,4-Dihydro-2H-pyrrol-5-yl)-pyridine",532-12-7,CAS_RN: 532-12-7,DTXSID70891866,C9H10N2  ,146.19,DTXSID70891866,Myosmine,DTXCID001009059,532-12-7,DPNGWXJMIILTBS-UHFFFAOYSA-N,"3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine",C1CN=C(C1)C1=CN=CC=C1,C1CN=C(C1)C1=CN=CC=C1,"InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2",C9H10N2,146.0843983,-,11,-,-,-,-,-
Nicotine Alkaloids,?-nicotyrine,"Pyridine, 3-(1-methyl-1H-pyrrol-2-yl)-",487-19-4,CAS_RN: 487-19-4,DTXSID3075048,C10H10N2,158.084398,DTXSID3075048,"Pyridine, 3-(1-methyl-1H-pyrrol-2-yl)-",DTXCID4040638,487-19-4,RYFOJXFXERAMLS-UHFFFAOYSA-N,3-(1-Methyl-1H-pyrrol-2-yl)pyridine,CN1C=CC=C1C1=CC=CN=C1,CN1C=CC=C1C1=CC=CN=C1,"InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3",C10H10N2,158.0843983,-,21,-,-,8,47,-
Nicotine Alkaloids,"2,3'-Bipyridine","2,3'-Bipyridine",581-50-0,CAS_RN: 581-50-0,DTXSID00206823,C10H8N2,156.068748,DTXSID00206823,"2,3'-Bipyridine",DTXCID30129314,581-50-0,VEKIYFGCEAJDDT-UHFFFAOYSA-N,"2,3'-Bipyridine",C1=CC=C(N=C1)C1=CN=CC=C1,C1=CC=C(N=C1)C1=CN=CC=C1,InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H,C10H8N2,156.0687483,-,16,-,-,-,72,-
Nicotine Alkaloids,N-Formylnornicotine,2-(Pyridin-3-yl)pyrrolidine-1-carbaldehyde ,3000-81-5,CAS_RN: 3000-81-5,DTXSID30336006,C10H12N2O,176.094963,DTXSID30336006,"Nornicotine, N-formyl",DTXCID40287095,3000-81-5,GQLSEYOOXBRDFZ-UHFFFAOYSA-N,2-(Pyridin-3-yl)pyrrolidine-1-carbaldehyde,O=CN1CCCC1C1=CN=CC=C1,O=CN1CCCC1C1=CN=CC=C1,"InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2",C10H12N2O,176.094963,-,3,-,-,-,21,-
Nicotine Alkaloids,Nicotelline,Nicotelline,494-04-2,CAS_RN: 494-04-2,DTXSID40197781,C15H11N3,233.095297,DTXSID40197781,Nicotelline,DTXCID00120272,494-04-2,OILSPHJMIPYURT-UHFFFAOYSA-N,"1~3~,2~2~:2~4~,3~3~-Terpyridine",C1=CC(=CN=C1)C1=CC(=NC=C1)C1=CN=CC=C1,C1=CC(=CN=C1)C1=CC(=NC=C1)C1=CN=CC=C1,InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H,C15H11N3,233.0952974,-,9,-,-,-,28,-
Secondary Products of Nicotine heterogeneous nitrosation ,Methyl nicotinate,"3-Pyridinecarboxylic acid, methyl ester ",93-60-7,CAS_RN: 93-60-7,DTXSID7044471,C7H7NO2,137.047678,DTXSID7044471,Methyl nicotinate,DTXCID5024471,93-60-7,YNBADRVTZLEFNH-UHFFFAOYSA-N,Methyl pyridine-3-carboxylate,COC(=O)C1=CN=CC=C1,COC(=O)C1=CN=CC=C1,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3",C7H7NO2,137.0476785,1.77e-06,62,0.53,2/378,105,118,80
Secondary Products of Nicotine heterogeneous nitrosation ,N-methylnicotinamide,N-Methylpyridine-3-carboxamide,114-33-0,CAS_RN: 114-33-0,DTXSID00870467,C7H8N2O,136.15,DTXSID00870467,N-Methylnicotinamide,DTXCID20818189,114-33-0,ZYVXHFWBYUDDBM-UHFFFAOYSA-N,N-Methylpyridine-3-carboxamide,CNC(=O)C1=CC=CN=C1,CNC(=O)C1=CC=CN=C1,"InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)",C7H8N2O,136.0636629,-,17,-,-,162,-,-
N-nitrosamines,NDMA,N-nitrosodimethylamine,62-75-9,CAS_RN: 62-75-9,DTXSID7021029,C2H6N2O,74.048013,DTXSID7021029,N-Nitrosodimethylamine,DTXCID301029,62-75-9,UMFJAHHVKNCGLG-UHFFFAOYSA-N,"N,N-Dimethylnitrous amide",CN(C)N=O,CN(C)N=O,InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,C2H6N2O,74.04801282,3.01e-07,126,1.25,8/642,2589,78,16
N-nitrosamines,NMEA,N-nitrosomethylethylamine,10595-95-6,CAS_RN: 10595-95-6,DTXSID6021036,C3H8N2O,88.063663,DTXSID6021036,N-Nitroso-N-methylethylamine,DTXCID401036,10595-95-6,RTDCJKARQCRONF-UHFFFAOYSA-N,N-Ethyl-N-methylnitrous amide,CCN(C)N=O,CCN(C)N=O,"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",C3H8N2O,88.06366289,8.64e-07,64,0.47,1/211,20,39,7
N-nitrosamines,NDEA,N-nitrosodiethylamine,55-18-5,CAS_RN: 55-18-5,DTXSID2021028,C4H10N2O,102.079313,DTXSID2021028,N-Nitrosodiethylamine,DTXCID901028,55-18-5,WBNQDOYYEUMPFS-UHFFFAOYSA-N,"N,N-Diethylnitrous amide",CCN(CC)N=O,CCN(CC)N=O,"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",C4H10N2O,102.079313,9.1e-07,103,1.94,14/721,3110,85,8
N-nitrosamines,NDPA,N-nitrosodi-n-propylamine,621-64-7,CAS_RN: 621-64-7,DTXSID6021032,C6H14N2O,130.110613,DTXSID6021032,N-Nitrosodipropylamine,DTXCID801032,621-64-7,YLKFDHTUAUWZPQ-UHFFFAOYSA-N,"N,N-Dipropylnitrous amide",CCCN(CCC)N=O,CCCN(CCC)N=O,"InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3",C6H14N2O,130.1106131,4.55e-07,84,1.17,8/683,35,55,12
N-nitrosamines,NPyr,N-nitrosopyrrolidine,930-55-2,CAS_RN: 930-55-2,DTXSID8021062,C4H8N2O,100.063663,DTXSID8021062,N-Nitrosopyrrolidine,DTXCID701062,930-55-2,WNYADZVDBIBLJJ-UHFFFAOYSA-N,1-Nitrosopyrrolidine,O=NN1CCCC1,O=NN1CCCC1,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,C4H8N2O,100.0636629,9.3e-07,87,4.5,18/400,168,62,7
N-nitrosamines,Nmor,N-nitrosomorpholine,59-89-2,CAS_RN: 59-89-2,DTXSID4021056,C4H8N2O2,116.058578,DTXSID4021056,N-Nitrosomorpholine,DTXCID001056,59-89-2,ZKXDGKXYMTYWTB-UHFFFAOYSA-N,4-Nitrosomorpholine,O=NN1CCOCC1,O=NN1CCOCC1,InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2,C4H8N2O2,116.0585775,1.18e-06,74,2.67,10/374,281,60,8
N-nitrosamines,Npip,N-nitrosopiperidine,100-75-4,CAS_RN: 100-75-4,DTXSID8021060,C5H10N2O,114.079313,DTXSID8021060,N-Nitrosopiperidine,DTXCID901060,100-75-4,UWSDONTXWQOZFN-UHFFFAOYSA-N,1-Nitrosopiperidine,O=NN1CCCCC1,O=NN1CCCCC1,InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,C5H10N2O,114.079313,1.12e-06,73,1.9,4/211,86,56,7
N-nitrosamines,NDBA,N-nitrosodi-n-butylamine,924-16-3,CAS_RN: 924-16-3,DTXSID2021026,C8H18N2O,158.141913,DTXSID2021026,N-Nitrosodibutylamine,DTXCID101026,924-16-3,YGJHZCLPZAZIHH-UHFFFAOYSA-N,"N,N-Dibutylnitrous amide",CCCCN(CCCC)N=O,CCCCN(CCCC)N=O,"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",C8H18N2O,158.1419132,1.42e-06,79,1.86,12/645,87,56,8
Aromatic Amines,o-toluidine,2-Methylaniline,95-53-4,CAS_RN: 95-53-4,DTXSID1026164,C7H9N,107.073499,DTXSID1026164,2-Methylaniline,DTXCID206164,95-53-4,RNVCVTLRINQCPJ-UHFFFAOYSA-N,2-Methylaniline,CC1=C(N)C=CC=C1,CC1=C(N)C=CC=C1,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",C7H9N,107.0734993,4.21e-06,111,1.54,10/650,147,141,54
Aromatic Amines,2-aminonaphthalene,2-Naphthylamine,91-59-8,CAS_RN: 91-59-8,DTXSID2020921,C10H9N,143.073499,DTXSID2020921,2-Naphthylamine,DTXCID60921,91-59-8,JBIJLHTVPXGSAM-UHFFFAOYSA-N,Naphthalen-2-amine,NC1=CC2=C(C=CC=C2)C=C1,NC1=CC2=C(C=CC=C2)C=C1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",C10H9N,143.0734993,1.4e-06,91,8.28,57/688,1091,123,18
Aromatic Amines,o-Anisidine,2-Anisidine,90-04-0,CAS_RN: 90-04-0,DTXSID5023877,C7H9NO,123.068414,DTXSID5023877,2-Anisidine,DTXCID803877,90-04-0,VMPITZXILSNTON-UHFFFAOYSA-N,2-Methoxyaniline,COC1=CC=CC=C1N,COC1=CC=CC=C1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",C7H9NO,123.0684139,2.27e-06,99,2.78,18/647,46,129,17
Aromatic Amines,Aniline,,62-53-3,CAS_RN: 62-53-3,DTXSID8020090,C6H7N,93.057849,DTXSID8020090,Aniline,DTXCID9090,62-53-3,PAYRUJLWNCNPSJ-UHFFFAOYSA-N,Aniline,NC1=CC=CC=C1,NC1=CC=CC=C1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",C6H7N,93.05784923,4.94e-06,148,0.47,1/211,1932,284,80
Aromatic Amines,4-aminobiphenyl,,92-67-1,CAS_RN: 92-67-1,DTXSID5020071,C12H11N,169.089149,DTXSID5020071,4-Biphenylamine,DTXCID9071,92-67-1,DMVOXQPQNTYEKQ-UHFFFAOYSA-N,"[1,1'-Biphenyl]-4-amine",NC1=CC=C(C=C1)C1=CC=CC=C1,NC1=CC=C(C=C1)C1=CC=CC=C1,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",C12H11N,169.0891494,1.73e-06,79,5.69,12/211,292,122,12
Aromatic Amines,"2,6-Dimethylaniline",,87-62-7,CAS_RN: 87-62-7,DTXSID8026307,C8H11N,121.089149,DTXSID8026307,"2,6-Dimethylaniline",DTXCID006307,87-62-7,UFFBMTHBGFGIHF-UHFFFAOYSA-N,"2,6-Dimethylaniline",CC1=CC=CC(C)=C1N,CC1=CC=CC(C)=C1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",C8H11N,121.0891494,1.76e-06,99,1.78,12/674,58,132,8
IARC list of carcinogen constituents of tobacco smoke ,9-nitroanthracene,,602-60-8,CAS_RN: 602-60-8,DTXSID5025730,C14H9NO2,223.063329,DTXSID5025730,9-Nitroanthracene,DTXCID805730,602-60-8,LSIKFJXEYJIZNB-UHFFFAOYSA-N,9-Nitroanthracene,[O-][N+](=O)C1=C2C=CC=CC2=CC2=CC=CC=C12,[O-][N+](=O)C1=C2C=CC=CC2=CC2=CC=CC=C12,InChI=1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,C14H9NO2,223.0633285,1.63e-07,49,7.16,27/377,22,82,-
IARC list of carcinogen constituents of tobacco smoke ,1-nitropyrene,,5522-43-0,CAS_RN: 5522-43-0,DTXSID6020983,C16H9NO2,247.063329,DTXSID6020983,1-Nitropyrene,DTXCID40983,5522-43-0,ALRLPDGCPYIVHP-UHFFFAOYSA-N,1-Nitropyrene,[O-][N+](=O)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34,[O-][N+](=O)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34,InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,C16H9NO2,247.0633285,1.94e-07,64,13.74,29/211,355,82,-
IARC list of carcinogen constituents of tobacco smoke ,Benz[a]anthracene ,,56-55-3,CAS_RN: 56-55-3,DTXSID5023902,C18H12,228.0939,DTXSID5023902,Benz(a)anthracene,DTXCID903902,56-55-3,DXBHBZVCASKNBY-UHFFFAOYSA-N,Tetraphene,C1=CC2=C(C=C1)C=C1C(C=CC3=C1C=CC=C3)=C2,C1=CC2=C(C=C1)C=C1C(C=CC3=C1C=CC=C3)=C2,InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H,C18H12,228.0939004,1.1e-06,123,15.48,107/691,748,97,48
IARC list of carcinogen constituents of tobacco smoke ,Benzo[b]fluoranthene ,,205-99-2,CAS_RN: 205-99-2,DTXSID0023907,C20H12,252.0939,DTXSID0023907,Benzo(b)fluoranthene,DTXCID903907,205-99-2,FTOVXSOBNPWTSH-UHFFFAOYSA-N,Benzo[e]acephenanthrylene,C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC=CC4=CC2=C13,C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC=CC4=CC2=C13,InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H,C20H12,252.0939004,1.22e-06,97,16.22,110/678,49,81,40
IARC list of carcinogen constituents of tobacco smoke ,Benzo[j]fluoranthene ,,205-82-3,CAS_RN: 205-82-3,DTXSID8052691,C20H12,252.0939,DTXSID8052691,Benzo(j)fluoranthene,DTXCID8031289,205-82-3,KHNYNFUTFKJLDD-UHFFFAOYSA-N,Benzo[j]fluoranthene,C1=CC2=C(C=C1)C1=C(C=C2)C2=CC=CC3=CC=CC1=C23,C1=CC2=C(C=C1)C1=C(C=C2)C2=CC=CC3=CC=CC1=C23,InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H,C20H12,252.0939004,-,43,-,-,21,36,19
IARC list of carcinogen constituents of tobacco smoke ,Benzo[k]fluoranthene ,,207-08-9,CAS_RN: 207-08-9,DTXSID0023909,C20H12,252.0939,DTXSID0023909,Benzo(k)fluoranthene,DTXCID703909,207-08-9,HAXBIWFMXWRORI-UHFFFAOYSA-N,Benzo[k]fluoranthene,C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1,C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1,InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H,C20H12,252.0939004,1.16e-06,99,27.1,58/214,55,62,36
IARC list of carcinogen constituents of tobacco smoke ,Benzo[a]pyrene ,,50-32-8,CAS_RN: 50-32-8,DTXSID2020139,C20H12,252.0939,DTXSID2020139,Benzo(a)pyrene,DTXCID40139,50-32-8,FMMWHPNWAFZXNH-UHFFFAOYSA-N,Benzo[pqr]tetraphene,C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45,C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45,InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,C20H12,252.0939004,1.37e-06,123,31.75,67/211,11520,161,81
IARC list of carcinogen constituents of tobacco smoke ,"Dibenz[a,h]anthracene ",,53-70-3,CAS_RN: 53-70-3,DTXSID9020409,C22H14,278.10955,DTXSID9020409,"Dibenz(a,h)anthracene",DTXCID10409,53-70-3,LHRCREOYAASXPZ-UHFFFAOYSA-N,Benzo[k]tetraphene,C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1,C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1,InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H,C22H14,278.1095505,1.27e-06,116,10.34,61/590,86,73,28
IARC list of carcinogen constituents of tobacco smoke ,"Dibenzo[a,i]pyrene ",,189-55-9,CAS_RN: 189-55-9,DTXSID9059751,C24H14,302.10955,DTXSID9059751,"Dibenzo[a,i]pyrene",DTXCID3035971,189-55-9,TUGYIJVAYAHHHM-UHFFFAOYSA-N,Benzo[rst]pentaphene,C1=CC=C2C(=C1)C=C1C=CC3=CC4=CC=CC=C4C4=CC=C2C1=C34,C1=CC=C2C(=C1)C=C1C=CC3=CC4=CC=CC=C4C4=CC=C2C1=C34,InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H,C24H14,302.1095505,-,39,-,-,17,37,7
IARC list of carcinogen constituents of tobacco smoke ,"Dibenzo[a,e]pyrene ",,192-65-4,CAS_RN: 192-65-4,DTXSID3052690,C24H14,302.10955,DTXSID3052690,"Dibenzo(a,e)pyrene",DTXCID3031288,192-65-4,KGHMWBNEMFNJFZ-UHFFFAOYSA-N,"Dibenzo[f,pqr]tetraphene",C1=CC2=CC3=C4C(C=CC5=C4C(=CC=C5)C4=C3C=CC=C4)=C2C=C1,C1=CC2=CC3=C4C(C=CC5=C4C(=CC=C5)C4=C3C=CC=C4)=C2C=C1,InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H,C24H14,302.1095505,-,40,-,-,4,40,2
IARC list of carcinogen constituents of tobacco smoke ,"Indeno[1,2,3-cd]pyrene ",,193-39-5,CAS_RN: 193-39-5,DTXSID8024153,C22H12,276.0939,DTXSID8024153,"Indeno(1,2,3-cd)pyrene",DTXCID304153,193-39-5,SXQBHARYMNFBPS-UHFFFAOYSA-N,"Indeno[1,2,3-cd]pyrene",C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2,C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2,InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H,C22H12,276.0939004,-,90,12.38,53/428,19,43,14
IARC list of carcinogen constituents of tobacco smoke ,5-Methylchrysene ,,3697-24-3,CAS_RN: 3697-24-3,DTXSID6063143,C19H14,242.10955,DTXSID6063143,5-Methylchrysene,DTXCID0039273,3697-24-3,GOHBXWHNJHENRX-UHFFFAOYSA-N,5-Methylchrysene,CC1=CC2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2,CC1=CC2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2,"InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3",C19H14,242.1095505,-,34,-,-,39,42,4
Nitrogenated VOCs,3-Ethenylpyridine,3-Vinylpyridine,1121-55-7,CAS_RN: 1121-55-7,DTXSID90149912,C7H7N,105.057849,DTXSID90149912,3-Vinylpyridine,DTXCID8072403,1121-55-7,DPZYLEIWHTWHCU-UHFFFAOYSA-N,3-Ethenylpyridine,C=CC1=CN=CC=C1,C=CC1=CN=CC=C1,"InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2",C7H7N,105.0578492,-,22,-,-,10,71,2
Nitrogenated VOCs,2-Ethenylpyridine,2-Vinylpyridine,100-69-6,CAS_RN: 100-69-6,DTXSID1026667,C7H7N,105.057849,DTXSID1026667,2-Vinylpyridine,DTXCID406667,100-69-6,KGIGUEBEKRSTEW-UHFFFAOYSA-N,2-Ethenylpyridine,C=CC1=CC=CC=N1,C=CC1=CC=CC=N1,"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2",C7H7N,105.0578492,2.2e-07,77,0.0,0/211,72,125,2
Nitrogenated VOCs,2-Picoline,2-Methylpyridine,109-06-8,CAS_RN: 109-06-8,DTXSID9021899,C6H7N,93.057849,DTXSID9021899,2-Methylpyridine,DTXCID001899,109-06-8,BSKHPKMHTQYZBB-UHFFFAOYSA-N,2-Methylpyridine,CC1=NC=CC=C1,CC1=NC=CC=C1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",C6H7N,93.05784923,2.67e-07,88,0.0,0/211,1395,112,12
Nitrogenated VOCs,3-Picoline,3-Methylpyridine,108-99-6 ,CAS_RN: 108-99-6 ,DTXSID9021897,C6H7N,93.057849,DTXSID9021897,3-Methylpyridine,DTXCID201897,108-99-6,ITQTTZVARXURQS-UHFFFAOYSA-N,3-Methylpyridine,CC1=CC=CN=C1,CC1=CC=CN=C1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",C6H7N,93.05784923,2.75e-07,93,2.8,16/571,16,120,16
Nitrogenated VOCs,3-Ethylpyridine,,536-78-7,CAS_RN: 536-78-7,DTXSID6060212,C7H9N,107.073499,DTXSID6060212,3-Ethylpyridine,DTXCID6041478,536-78-7,MFEIKQPHQINPRI-UHFFFAOYSA-N,3-Ethylpyridine,CCC1=CC=CN=C1,CCC1=CC=CN=C1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",C7H9N,107.0734993,-,40,-,-,10,110,7
Nitrogenated VOCs,Pyridine,,110-86-1,CAS_RN: 110-86-1,DTXSID9021924,C5H5N,79.042199,DTXSID9021924,Pyridine,DTXCID101924,110-86-1,JUJWROOIHBZHMG-UHFFFAOYSA-N,Pyridine,C1=CC=NC=C1,C1=CC=NC=C1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,C5H5N,79.04219917,1.43e-06,124,0.47,1/211,2327,639,52
Nitrogenated VOCs,Pyrrol,,109-97-7,CAS_RN: 109-97-7,DTXSID5021910,C4H5N,67.042199,DTXSID5021910,Pyrrole,DTXCID201910,109-97-7,KAESVJOAVNADME-UHFFFAOYSA-N,1H-Pyrrole,N1C=CC=C1,N1C=CC=C1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,C4H5N,67.04219917,-,71,1.4,4/285,3184,330,11
Nitrogenated VOCs,Acetonitrile ,,75-05-8,CAS_RN: 75-05-8,DTXSID7020009,C2H3N,41.026549,DTXSID7020009,Acetonitrile,DTXCID909,75-05-8,WEVYAHXRMPXWCK-UHFFFAOYSA-N,Acetonitrile,CC#N,CC#N,InChI=1S/C2H3N/c1-2-3/h1H3,C2H3N,41.0265491,2.03e-07,116,1.43,3/210,3174,877,59
Nitrogenated VOCs,Propanenitrile,Propionitrile,107-12-0,CAS_RN: 107-12-0,DTXSID1021879,C3H5N,55.042199,DTXSID1021879,Propionitrile,DTXCID401879,107-12-0,FVSKHRXBFJPNKK-UHFFFAOYSA-N,Propanenitrile,CCC#N,CCC#N,"InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3",C3H5N,55.04219917,1.78e-07,88,0.0,0/211,75,123,3
Nitrogenated VOCs,Acrylonitrile,,107-13-1,CAS_RN: 107-13-1,DTXSID5020029,C3H3N,53.026549,DTXSID5020029,Acrylonitrile,DTXCID0029,107-13-1,NLHHRLWOUZZQLW-UHFFFAOYSA-N,Prop-2-enenitrile,C=CC#N,C=CC#N,"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",C3H3N,53.0265491,2.82e-06,138,2.48,10/403,1092,128,219
Aroamtic hydrocarbons,2-Methylfuran ,,534-22-5,CAS_RN: 534-22-5,DTXSID9025611,C5H6O,82.041865,DTXSID9025611,2-Methylfuran,DTXCID405611,534-22-5,VQKFNUFAXTZWDK-UHFFFAOYSA-N,2-Methylfuran,CC1=CC=CO1,CC1=CC=CO1,"InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3",C5H6O,82.04186481,1.06e-07,62,0.47,1/211,65,103,9
Aroamtic hydrocarbons,"2,5-Dimethylfuran",,625-86-5,CAS_RN: 625-86-5,DTXSID7022093,C6H8O,96.057515,DTXSID7022093,"2,5-Dimethylfuran",DTXCID102093,625-86-5,GSNUFIFRDBKVIE-UHFFFAOYSA-N,"2,5-Dimethylfuran",CC1=CC=C(C)O1,CC1=CC=C(C)O1,"InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3",C6H8O,96.05751488,6.68e-08,65,0.26,1/379,53,91,5
Aroamtic hydrocarbons,Benzaldehyde,,100-52-7,CAS_RN: 100-52-7,DTXSID8039241, C7H6O,106.041865,DTXSID8039241,Benzaldehyde,DTXCID90134,100-52-7,HUMNYLRZRPPJDN-UHFFFAOYSA-N,Benzaldehyde,O=CC1=CC=CC=C1,O=CC1=CC=CC=C1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,C7H6O,106.0418648,3.64e-05,116,0.0,0/211,666,184,1773
Aroamtic hydrocarbons,Benzene,,71-43-2,CAS_RN: 71-43-2,DTXSID3039242,C6H6,78.04695,DTXSID3039242,Benzene,DTXCID20135,71-43-2,UHOVQNZJYSORNB-UHFFFAOYSA-N,Benzene,C1=CC=CC=C1,C1=CC=CC=C1,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,C6H6,78.04695019,9.13e-06,149,0.48,1/210,8535,510,757
Aroamtic hydrocarbons,Benzo(b)furan ,,271-89-6,CAS_RN: 271-89-6,DTXSID6020141,C8H6O,118.041865,DTXSID6020141,"2,3-Benzofuran",DTXCID20141,271-89-6,IANQTJSKSUMEQM-UHFFFAOYSA-N,1-Benzofuran,O1C=CC2=C1C=CC=C2,O1C=CC2=C1C=CC=C2,InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,C8H6O,118.0418648,9.46e-08,85,1.25,8/641,242,245,3
Aroamtic hydrocarbons,"Dibenz(a,h)acridine ","Dibenz(a,j)acridine ",224-42-0,CAS_RN: 224-42-0,DTXSID4059758,C21H13N,279.104799,DTXSID4059758,"Dibenz[a,j]acridine",DTXCID0036685,224-42-0,ANUCHZVCBDOPOX-UHFFFAOYSA-N,"Dibenzo[a,j]acridine",C1=CC=C2C(C=CC3=NC4=C(C=C23)C2=CC=CC=C2C=C4)=C1,C1=CC=C2C(C=CC3=NC4=C(C=C23)C2=CC=CC=C2C=C4)=C1,InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H,C21H13N,279.1047994,-,36,-,-,39,36,2
Aroamtic hydrocarbons,"Dibenzo(c,g)carbazole ","7H-Dibenzo[c,g]carbazole",194-59-2,CAS_RN: 194-59-2,DTXSID9059755,C20H13N,267.104799,DTXSID9059755,"7H-Dibenzo[c,g]carbazole",DTXCID8036071,194-59-2,STJXCDGCXVZHDU-UHFFFAOYSA-N,"7H-Dibenzo[c,g]carbazole",N1C2=C(C3=C1C=CC1=CC=CC=C31)C1=CC=CC=C1C=C2,N1C2=C(C3=C1C=CC1=CC=CC=C31)C1=CC=CC=C1C=C2,"InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H",C20H13N,267.1047994,-,32,-,-,61,55,4
Aroamtic hydrocarbons,Ethylbenzene,,100-41-4 ,CAS_RN: 100-41-4 ,DTXSID3020596,C8H10,106.07825,DTXSID3020596,Ethylbenzene,DTXCID10596,100-41-4,YNQLUTRBYVCPMQ-UHFFFAOYSA-N,Ethylbenzene,CCC1=CC=CC=C1,CCC1=CC=CC=C1,"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",C8H10,106.0782503,8.32e-05,135,0.47,1/211,686,178,23875
Aroamtic hydrocarbons,Furan,,110-00-9,CAS_RN: 110-00-9,DTXSID6020646,C4H4O,68.026215,DTXSID6020646,Furan,DTXCID20646,110-00-9,YLQBMQCUIZJEEH-UHFFFAOYSA-N,Furan,O1C=CC=C1,O1C=CC=C1,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,C4H4O,68.02621475,1.94e-08,96,0.0,0/211,919,254,6
Aroamtic hydrocarbons,Cumene,Iso-Propylbenzene,98-82-8 ,CAS_RN: 98-82-8 ,DTXSID1021827,C9H12,120.0939,DTXSID1021827,Cumene,DTXCID101827,98-82-8,RWGFKTVRMDUZSP-UHFFFAOYSA-N,(Propan-2-yl)benzene,CC(C)C1=CC=CC=C1,CC(C)C1=CC=CC=C1,"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",C9H12,120.0939004,0.000106,119,4.29,9/210,93,214,233
Aroamtic hydrocarbons,m-Ethyltoluene,,620-14-4,CAS_RN: 620-14-4,DTXSID6050386,C9H12,120.0939,DTXSID6050386,3-Ethyltoluene,DTXCID807876,620-14-4,ZLCSFXXPPANWQY-UHFFFAOYSA-N,1-Ethyl-3-methylbenzene,CCC1=CC(C)=CC=C1,CCC1=CC(C)=CC=C1,"InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3",C9H12,120.0939004,7.86e-08,48,0.95,2/210,3,99,3
Aroamtic hydrocarbons,"m,p-Xylene",,179601-23-1,CAS_RN: 179601-23-1,DTXSID80109469,C9H12,120.0939,DTXSID80109469,"m,p-Xylene",-,179601-23-1,-,-,-,-,-,-,-,-,9,-,-,-,-,-
Aroamtic hydrocarbons,m-Xylene,,108-38-3,CAS_RN: 108-38-3,DTXSID6026298,C9H12,120.0939,DTXSID6026298,m-Xylene,DTXCID501446,108-38-3,IVSZLXZYQVIEFR-UHFFFAOYSA-N,"1,3-Xylene",CC1=CC(C)=CC=C1,CC1=CC(C)=CC=C1,"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",C8H10,106.0782503,5.48e-05,120,2.26,9/399,177,133,95
Aroamtic hydrocarbons,p-Xylene,,106-42-3,CAS_RN: 106-42-3,DTXSID2021868,C9H12,120.0939,DTXSID2021868,p-Xylene,DTXCID701868,106-42-3,URLKBWYHVLBVBO-UHFFFAOYSA-N,"1,4-Xylene",CC1=CC=C(C)C=C1,CC1=CC=C(C)C=C1,"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",C8H10,106.0782503,9.21e-05,114,0.0,0/211,183,133,97
Aroamtic hydrocarbons,n-Propylbenzene,,103-65-1,CAS_RN: 103-65-1,DTXSID3042219,C9H12,120.0939,DTXSID3042219,Propylbenzene,DTXCID1022219,103-65-1,ODLMAHJVESYWTB-UHFFFAOYSA-N,Propylbenzene,CCCC1=CC=CC=C1,CCCC1=CC=CC=C1,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",C9H12,120.0939004,1.93e-06,100,0.47,3/643,28,115,189
Aroamtic hydrocarbons,Naphthalene,,91-20-3,CAS_RN: 91-20-3,DTXSID8020913,C10H8,128.0626,DTXSID8020913,Naphthalene,DTXCID00913,91-20-3,UFWIBTONFRDIAS-UHFFFAOYSA-N,Naphthalene,C1=CC2=CC=CC=C2C=C1,C1=CC2=CC=CC=C2C=C1,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,C10H8,128.0626003,7.37e-05,162,2.64,18/681,2280,175,6373
Aroamtic hydrocarbons,o-Ethyltoluene,1-Ethyl-2-methylbenzene,611-14-3,CAS_RN: 611-14-3,DTXSID2050403,C9H12,120.0939,DTXSID2050403,1-Ethyl-2-methylbenzene,DTXCID5029477,611-14-3,HYFLWBNQFMXCPA-UHFFFAOYSA-N,1-Ethyl-2-methylbenzene,CCC1=CC=CC=C1C,CCC1=CC=CC=C1C,"InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3",C9H12,120.0939004,-,62,1.58,4/253,-,112,10
Aroamtic hydrocarbons,o-Xylene,,95-47-6 ,CAS_RN: 95-47-6 ,DTXSID3021807,C8H10,106.07825,DTXSID3021807,o-Xylene,DTXCID501807,95-47-6,CTQNGGLPUBDAKN-UHFFFAOYSA-N,"1,2-Xylene",CC1=C(C)C=CC=C1,CC1=C(C)C=CC=C1,"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",C8H10,106.0782503,6.7e-05,126,1.6,6/374,139,346,160
Aroamtic hydrocarbons,p-Ethyltoluene,,622-96-8,CAS_RN: 622-96-8,DTXSID9029194,C9H12,120.0939,DTXSID9029194,4-Ethyltoluene,DTXCID409194,622-96-8,JRLPEMVDPFPYPJ-UHFFFAOYSA-N,1-Ethyl-4-methylbenzene,CCC1=CC=C(C)C=C1,CCC1=CC=C(C)C=C1,"InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3",C9H12,120.0939004,3.39e-07,73,0.0,0/211,4,104,9
Aroamtic hydrocarbons,Nitrobenzene,,98-95-3,CAS_RN: 98-95-3,DTXSID3020964,C6H5NO2,123.032028,DTXSID3020964,Nitrobenzene,DTXCID30964,98-95-3,LQNUZADURLCDLV-UHFFFAOYSA-N,Nitrobenzene,[O-][N+](=O)C1=CC=CC=C1,[O-][N+](=O)C1=CC=CC=C1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,C6H5NO2,123.0320284,1.18e-05,139,0.61,4/651,748,165,27
Aroamtic hydrocarbons,Styrene,,100-42-5,CAS_RN: 100-42-5,DTXSID2021284,C8H8,104.0626,DTXSID2021284,Styrene,DTXCID501284,100-42-5,PPBRXRYQALVLMV-UHFFFAOYSA-N,Ethenylbenzene,C=CC1=CC=CC=C1,C=CC1=CC=CC=C1,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",C8H8,104.0626003,8.38e-05,141,0.47,1/211,1679,304,6831
Aroamtic hydrocarbons,Toluene,,108-88-3,CAS_RN: 108-88-3,DTXSID7021360,C7H8,92.0626,DTXSID7021360,Toluene,DTXCID501360,108-88-3,YXFVVABEGXRONW-UHFFFAOYSA-N,Toluene,CC1=CC=CC=C1,CC1=CC=CC=C1,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",C7H8,92.06260026,8.61e-05,166,0.0,0/211,7662,-,13887
Carbonyls and chlorinated VOCs,"2,3-Butanedione",,431-03-8,CAS_RN: 431-03-8,DTXSID6021583,C4H6O2,86.036779,DTXSID6021583,"2,3-Butanedione",DTXCID701583,431-03-8,QSJXEFYPDANLFS-UHFFFAOYSA-N,"Butane-2,3-dione",CC(=O)C(C)=O,CC(=O)C(C)=O,InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,C4H6O2,86.03677943,8.54e-07,85,2.39,9/376,1208,111,25
Carbonyls and chlorinated VOCs,2-Butanone,Methyl ethyl ketone (MEK),78-93-3,CAS_RN: 78-93-3,DTXSID3021516,C4H8O,72.057515,DTXSID3021516,Methyl ethyl ketone,DTXCID801516,78-93-3,ZWEHNKRNPOVVGH-UHFFFAOYSA-N,Butan-2-one,CCC(C)=O,CCC(C)=O,"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3",C4H8O,72.05751488,4.4e-05,135,0.52,2/381,333,317,717
Carbonyls and chlorinated VOCs,Acetaldehyde,,75-07-0,CAS_RN: 75-07-0,DTXSID5039224,C2H4O,44.026215,DTXSID5039224,Acetaldehyde,DTXCID202,75-07-0,IKHGUXGNUITLKF-UHFFFAOYSA-N,Acetaldehyde,CC=O,CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",C2H4O,44.02621475,2.57e-06,127,33.87,127/375,5568,399,217
Carbonyls and chlorinated VOCs,Acetone,,67-64-1,CAS_RN: 67-64-1,DTXSID8021482,C3H6O,58.041865,DTXSID8021482,Acetone,DTXCID101482,67-64-1,CSCPPACGZOOCGX-UHFFFAOYSA-N,Propan-2-one,CC(C)=O,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,C3H6O,58.04186481,4.72e-05,135,0.47,1/211,7176,606,12025
Carbonyls and chlorinated VOCs,Acetophenone,,98-86-2,CAS_RN: 98-86-2,DTXSID6021828,C8H8O,120.057515,DTXSID6021828,Acetophenone,DTXCID501828,98-86-2,KWOLFJPFCHCOCG-UHFFFAOYSA-N,1-Phenylethan-1-one,CC(=O)C1=CC=CC=C1,CC(=O)C1=CC=CC=C1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",C8H8O,120.0575149,2.15e-05,127,0.92,6/649,286,149,94
Carbonyls and chlorinated VOCs,Acrolein,propenal,107-02-8,CAS_RN: 107-02-8,DTXSID5020023,C3H4O,56.026215,DTXSID5020023,Acrolein,DTXCID8023,107-02-8,HGINCPLSRVDWNT-UHFFFAOYSA-N,Prop-2-enal,C=CC=O,C=CC=O,"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2",C3H4O,56.02621475,1.28e-07,134,0.95,2/211,2468,99,61
Carbonyls and chlorinated VOCs,Methacrolein,Methacrylaldehyde,78-85-3,CAS_RN: 78-85-3,DTXSID0052540,C4H6O,70.041865,DTXSID0052540,Methacrylaldehyde,DTXCID7031113,78-85-3,STNJBCKSHOAVAJ-UHFFFAOYSA-N,2-Methylprop-2-enal,CC(=C)C=O,CC(=C)C=O,"InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3",C4H6O,70.04186481,-,44,-,-,26,62,3
Carbonyls and chlorinated VOCs,Chloromethane,,74-87-3,CAS_RN: 74-87-3,DTXSID0021541,CH3Cl,49.992328,DTXSID0021541,Chloromethane,DTXCID701541,74-87-3,NEHMKBQYUWJMIP-UHFFFAOYSA-N,Chloromethane,CCl,CCl,InChI=1S/CH3Cl/c1-2/h1H3,CH3Cl,49.9923278,-,107,-,-,429,64,33
Carbonyls and chlorinated VOCs,Dichloromethane,,75-09-2,CAS_RN: 75-09-2,DTXSID0020868,CH2Cl2,83.953356,DTXSID0020868,Dichloromethane,DTXCID40868,75-09-2,YMWUJEATGCHHMB-UHFFFAOYSA-N,Dichloromethane,ClCCl,ClCCl,InChI=1S/CH2Cl2/c2-1-3/h1H2,CH2Cl2,83.9533555,2.02e-06,141,0.48,1/210,1755,-,760
Carbonyls and chlorinated VOCs,Solanesol ,,13190-97-1,CAS_RN: 13190-97-1,DTXSID60884580,C45H74O,630.573967,DTXSID60884580,"2,6,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27,31,35-nonamethyl-, (2E,6E,10E,14E,18E,22E,26E,30E)-",DTXCID701024014,13190-97-1,AFPLNGZPBSKHHQ-MEGGAXOGSA-N,"(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-Nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-ol",CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO,CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO,"InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+",C45H74O,630.573967,-,7,-,-,-,-,-
Alkanes and Alkenes,Butane,,106-97-8 ,CAS_RN: 106-97-8 ,DTXSID7024665,C4H10,58.07825,DTXSID7024665,Butane,DTXCID404665,106-97-8,IJDNQMDRQITEOD-UHFFFAOYSA-N,Butane,CCCC,CCCC,"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",C4H10,58.07825032,-,77,-,-,326,232,191385
Alkanes and Alkenes,Isobutane,,75-28-5,CAS_RN: 75-28-5,DTXSID1026401,C4H10,58.07825,DTXSID1026401,Isobutane,DTXCID806401,75-28-5,NNPPMTNAJDCUHE-UHFFFAOYSA-N,2-Methylpropane,CC(C)C,CC(C)C,"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3",C4H10,58.07825032,-,60,-,-,-,77,128707
Alkanes and Alkenes,n-Decane,,124-18-5,CAS_RN: 124-18-5,DTXSID6024913,C10H22,142.172151,DTXSID6024913,Decane,DTXCID704913,124-18-5,DIOQZVSQGTUSAI-UHFFFAOYSA-N,Decane,CCCCCCCCCC,CCCCCCCCCC,"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",C10H22,142.1721507,6.57e-06,103,2.52,19/753,217,258,26
Alkanes and Alkenes,n-Nonane,,111-84-2 ,CAS_RN: 111-84-2 ,DTXSID9025796,C9H20,128.156501,DTXSID9025796,Nonane,DTXCID005796,111-84-2,BKIMMITUMNQMOS-UHFFFAOYSA-N,Nonane,CCCCCCCCC,CCCCCCCCC,"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",C9H20,128.1565006,2.42e-06,100,1.99,8/403,136,260,25
Alkanes and Alkenes,"1,3-Butadiene",,106-99-0 ,CAS_RN: 106-99-0 ,DTXSID3020203,C4H6,54.04695,DTXSID3020203,"1,3-Butadiene",DTXCID10203,106-99-0,KAKZBPTYRLMSJV-UHFFFAOYSA-N,"Buta-1,3-diene",C=CC=C,C=CC=C,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",C4H6,54.04695019,-,98,-,-,689,129,213
Alkanes and Alkenes,"1,3-Pentadiene",,504-60-9,CAS_RN: 504-60-9,DTXSID3027160,C5H8,68.0626,DTXSID3027160,"1,3-Pentadiene",DTXCID00809454,504-60-9,PMJHHCWVYXUKFD-UHFFFAOYSA-N,"Penta-1,3-diene",CC=CC=C,CC=CC=C,"InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3",C5H8,68.06260026,-,41,-,-,17,46,10
Alkanes and Alkenes,1-Butene,,106-98-9,CAS_RN: 106-98-9,DTXSID1026746,C4H8,56.0626,DTXSID1026746,1-Butene,DTXCID606746,106-98-9,VXNZUUAINFGPBY-UHFFFAOYSA-N,But-1-ene,CCC=C,CCC=C,"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3",C4H8,56.06260026,-,54,-,-,27,151,28
Alkanes and Alkenes,1-Nonene,,124-11-8,CAS_RN: 124-11-8,DTXSID2059562,C9H18,126.140851,DTXSID2059562,1-Nonene,DTXCID3033806,124-11-8,JRZJOMJEPLMPRA-UHFFFAOYSA-N,Non-1-ene,CCCCCCCC=C,CCCCCCCC=C,"InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3",C9H18,126.1408506,-,40,-,-,-,87,4
Alkanes and Alkenes,1-Octene,,111-66-0,CAS_RN: 111-66-0,DTXSID6025804,C8H16,112.125201,DTXSID6025804,1-Octene,DTXCID705804,111-66-0,KWKAKUADMBZCLK-UHFFFAOYSA-N,Oct-1-ene,CCCCCCC=C,CCCCCCC=C,"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",C8H16,112.1252005,1e-07,77,1.9,4/211,31,110,124
Alkanes and Alkenes,d-Limonene,,5989-27-5,CAS_RN: 5989-27-5,DTXSID1020778,C10H16,136.125201,DTXSID1020778,D-Limonene,DTXCID50778,5989-27-5,XMGQYMWWDOXHJM-JTQLQIEISA-N,(4R)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene,CC(=C)[C@@H]1CCC(C)=CC1,CC(=C)C1CCC(C)=CC1,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1",C10H16,136.1252005,1.77e-05,99,0.79,3/378,1005,74,413
Alkanes and Alkenes,Isoprene,,78-79-5,CAS_RN: 78-79-5,DTXSID2020761,C5H8,68.0626,DTXSID2020761,Isoprene,DTXCID20761,78-79-5,RRHGJUQNOFWUDK-UHFFFAOYSA-N,"2-Methylbuta-1,3-diene",CC(=C)C=C,CC(=C)C=C,"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",C5H8,68.06260026,4.77e-06,92,0.0,0/211,716,120,39
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