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TOXCAST PHASE II: US EPA ToxCast list - phase II The US EPA's ToxCast program aims to address concerns over animal use and the thousands of environmental chemicals lacking toxicity data by screening and prioritizing chemicals for potential human toxicity using in vitro assays and in silico approaches. During Phase II, 700 additional chemicals are being screened, including drugs, green chemicals, and chemicals in consumer products. 1 (534 chemicals) download  excel file 
CASEINECSChemical NameSMILES
100-00-5 202-809-61-Chloro-4-Nitrobenzene[O-][N+](=O)c1ccc(Cl)cc1
100-37-8 202-845-22-DiethylaminoethanolCCN(CC)CCO
100-51-6 202-859-9Benzyl AlcoholOCc1ccccc1
10028-15-6 233-069-2Ozone[O-][O+]=O
101-14-4 202-918-94,4'-Methylenebis[2-Chloroaniline]Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
101-96-2 202-992-2N,N'-Di-Sec-Butyl-P-PhenylenediamineCCC(C)Nc1ccc(NC(C)CC)cc1
102-76-1 203-051-91,2,3-Propanetriol, 1,2,3-TriacetateCC(=O)OCC(COC(C)=O)OC(C)=O
103-85-5 203-151-2Phenyl-2-ThioureaNC(=S)Nc1ccccc1
106-46-7 203-400-51,4-DichlorobenzeneClc1ccc(Cl)cc1
106325-08-0 600-739-4EpoxiconazoleFc1ccc(cc1)C2(Cn3cncn3)OC2c4ccccc4Cl
1069-66-5 213-961-8Pentanoic Acid, 2-Propyl-, Sodium Salt (1:1)C(CCC)(CCC)C(=O)[O-].[Na+]
107-02-8 203-453-42-PropenalC=CC=O
107534-96-3 600-834-01h-1,2,4-Triazole-1-Ethanol, -[2-(4-Chlorophenyl)Ethyl]--(1,1-Dimethylethyl)-CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2
109-99-9 203-726-8TetrahydrofuranC1CCOC1
111-42-2 203-868-02,2'-IminodiethanolOCCNCCO
111-55-7 203-881-1Ethylene Di(Acetate)CC(=O)OCCOC(=O)C
119-53-9 204-331-3BenzoinOC(C(=O)c1ccccc1)c2ccccc2
124-40-3 204-697-4DimethylamineCNC
124-94-7 204-718-7Triamcinolone[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
127-69-5 204-858-9SulfafurazoleCc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
143-50-0 205-601-3ChlordeconeClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl
149-30-4 205-736-8Benzothiazole-2-ThiolSc1nc2ccccc2s1
149-57-5 205-743-62-Ethylhexanoic AcidCCCC[C@H](CC)C(O)=O
1563-66-2 216-353-07-Benzofuranol, 2,3-Dihydro-2,2-Dimethyl-, 7-(N-Methylcarbamate)CNC(=O)Oc1cccc2CC(C)(C)Oc12
17831-71-9 241-789-3Oxybis(2,1-Ethanediyloxy-2,1-Ethanediyl)DiacrylateC=CC(=O)OCCOCCOCCOCCOC(=O)C=C
1836-75-5 217-406-0Benzene, 2,4-Dichloro-1-(4-Nitrophenoxy)-[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
20830-75-5 244-068-1DigoxinC[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46|
2210-79-9 218-645-32,3-Epoxypropyl O-Tolyl EtherCc1ccccc1OCC2CO2
2426-08-6 219-376-4Butyl 2,3-Epoxypropyl EtherCCCCOC[C@H]1CO1
25013-16-5 246-563-8Phenol, (1,1-Dimethylethyl)-4-Methoxy-C(C)(*)(C)C.c1(ccc(O)cc1)OC
25154-52-3 246-672-0Phenol, Nonyl-c1(ccccc1)O.**
25265-77-4 246-771-9Isobutyric Acid, Monoester With 2,2,4-Trimethylpentane-1,3-DiolCC(C)[C@@H](O)C(C)(C)COC(=O)C(C)C
25812-30-0 247-280-2GemfibrozilCc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
26471-62-5 247-722-4M-Tolylidene DiisocyanateCc1ccc(cc1N=C=O)N=C=O
2767-54-6 220-443-5Triethyltin BromideCC[Sn](Br)(CC)CC
2832-40-8 220-600-8N-[4-[(2-Hydroxy-5-Methylphenyl)Azo]Phenyl]AcetamideCC(=O)Nc1ccc(cc1)N=Nc2cc(C)ccc2O
28322-02-3 248-964-3N-9h-Fluoren-4-YlacetamideCC(=O)Nc1cccc2Cc3ccccc3c12
29385-43-1 249-596-6Methyl-1h-BenzotriazoleCn1nnc2ccccc12
303-47-9 206-143-7Ochratoxin A (7ci)C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1
3296-90-0 221-967-72,2-Bis(Bromomethyl)Propane-1,3-DiolOCC(CO)(CBr)CBr
477-30-5 207-514-6DemecolcineCN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12
492-80-8 207-762-54,4'-Carbonimidoylbis[N,N-Dimethylaniline]CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C
50-36-2 200-032-7CocaineCOC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
50-78-2 200-064-1Acetylsalicylic AcidO=C(Oc(c(ccc1)C(=O)O)c1)C
53-86-1 200-186-5IndometacinCOc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
53-96-3 200-188-6Acetamide, N-9h-Fluoren-2-Yl-CC(=O)Nc1ccc2c(Cc3ccccc23)c1
54-85-3 200-214-6IsoniazidNNC(=O)c1ccncc1
55-98-1 200-250-2BusulfanC[S](=O)(=O)OCCCCO[S](C)(=O)=O
56-23-5 200-262-8Carbon TetrachlorideClC(Cl)(Cl)Cl
56-81-5 200-289-5GlycerolOCC(O)CO
569-64-2 209-322-8[4-[Alpha-[4-(Dimethylamino)Phenyl]Benzylidene]Cyclohexa-2,5-Dien-1-Ylidene]Dimethylammonium ChlorideCl.CN(C)c1ccc(cc1)C(\c2ccccc2)=C3\C=C/C(C=C3)=[N](/C)C |c:19,^1:23|
57-13-6 200-315-5UreaO=C(N)N
57-47-6 200-332-8Physostigmine[H][C@]12N(C)CC[C@@]1(C)C1=CC(OC(=O)NC)=CC=C1N2C
577-11-7 209-406-4Docusate Sodium[Na].CCCC[C@@H](CC)COC(=O)C[C@H](C(=O)OC[C@H](CC)CCCC)S([O])(=O)=O |^1:26|
58-90-2 200-402-82,3,4,6-TetrachlorophenolOc1c(Cl)cc(Cl)c(Cl)c1Cl
584-84-9 209-544-54-Methyl-M-Phenylene DiisocyanateCc1ccc(cc1N=C=O)N=C=O
59-14-3 200-415-9BroxuridineOC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Br)C(=O)NC2=O
60-35-5 200-473-5AcetamideCC(=O)N
60-57-1 200-484-5Dieldrin[H][C@]12C[C@]([H])([C@@H]3O[C@H]13)[C@]1([H])[C@@]2([H])[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
608-93-5 210-172-0PentachlorobenzeneClc1cc(Cl)c(Cl)c(Cl)c1Cl
61788-44-1 262-975-0Phenol, StyrenatedOc1ccc(C=C)cc1C=C
62-44-2 200-533-0PhenacetinCCOc1ccc(NC(=O)C)cc1
62-56-6 200-543-5ThioureaNC(N)=S
621-64-7 210-698-0NitrosodipropylamineCCCN(CCC)N=O
63-91-2 200-568-13-Phenyl-L-AlanineN[C@@H](Cc1ccccc1)C(O)=O
634-66-2 211-214-01,2,3,4-Tetrachlorobenzenec1(c(c(ccc1Cl)Cl)Cl)Cl
66-81-9 200-636-0Cicloheximide[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1
67-56-1 200-659-6MethanolOC
68049-83-2 AzafenidinClc1cc(Cl)c(cc1OCC#C)-n2nc3CCCCn3c2=O
68955-53-3 273-279-1Amines, C12-14-Tert-AlkylCC(C)(C)CCCCCCCCCN
71-41-0 200-752-1Pentan-1-OlCCCCCO
71-55-6 200-756-31,1,1-TrichloroethaneCC(Cl)(Cl)Cl
74-87-3 200-817-4ChloromethaneCCl
75-05-8 200-835-2AcetonitrileCC#N
75-15-0 200-843-6Carbon DisulphideS=C=S
75-21-8 200-849-9Ethylene OxideC1CO1
75-25-2 200-854-6BromoformBrC(Br)Br
77-06-5 201-001-0Gibberellic Acid[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O
77-47-4 201-029-3HexachlorocyclopentadieneClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl
77-73-6 201-052-93a,4,7,7a-Tetrahydro-4,7-MethanoindeneC1C=C[C@@H]2[C@H]3C[C@@H](C=C3)[C@H]12
78-40-0 201-114-5Triethyl PhosphateCCOP(=O)(OCC)OCC
78-59-1 201-126-03,5,5-Trimethylcyclohex-2-EnoneCC1=CC(=O)CC(C)(C)C1
78-67-1 201-132-32,2'-Dimethyl-2,2'-AzodipropiononitrileCC(C)(N=NC(C)(C)C#N)C#N
79-10-7 201-177-9Acrylic AcidOC(=O)C=C
79-41-4 201-204-4Methacrylic AcidCC(=C)C(O)=O
793-24-8 212-344-0N-1,3-Dimethylbutyl-N'-Phenyl-P-PhenylenediamineCC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
80-15-9 201-254-7Alpha,Alpha-Dimethylbenzyl HydroperoxideCC(C)(OO)c1ccccc1
84-66-2 201-550-6Diethyl PhthalateCCOC(=O)C1=C(C=CC=C1)C(=O)OCC
85-42-7 201-604-9Cyclohexane-1,2-Dicarboxylic AnhydrideOC(=O)C1CCCCC1C(=O)OC(=O)C2CCCCC2C(=O)O
85-44-9 201-607-5Phthalic AnhydrideO=C1OC(=O)c2ccccc12
85-68-7 201-622-7Benzyl Butyl PhthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1
87-62-7 201-758-72,6-XylidineCc1cccc(C)c1N
88-12-0 201-800-41-Vinyl-2-PyrrolidoneC=CN1CCCC1=O
88-19-7 201-808-8Toluene-2-SulphonamideCc1ccccc1S(N)(=O)=O
89-57-6 201-919-1Benzoic Acid, 5-Amino-2-Hydroxy-O=C(O)c(c(O)ccc1N)c1
89-78-1 201-939-0MentholCC(C)[C@H]1CC[C@H](C)C[C@H]1O
90-30-2 201-983-0N-1-NaphthylanilineN(c1ccccc1)c2cccc3ccccc23
9002-92-0 500-002-6Laureth 4CCCCCCCCCCCCOCCO
91-44-1 202-068-97-(Diethylamino)-4-Methyl-2-BenzopyroneCCN(CC)c1ccc2c(C)cc(=O)oc2c1
94-96-2 202-377-92-Ethylhexane-1,3-DiolCCC[C@@H](O)[C@H](CC)CO
95-63-6 202-436-91,2,4-TrimethylbenzeneCc1ccc(C)c(C)c1
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