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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
39515-41-8 254-485-0FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
4098-71-9 223-861-63-Isocyanatomethyl-3,5,5-Trimethylcyclohexyl IsocyanateCC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
439-14-5 207-122-5DiazepamC=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1
465-65-6 207-365-7Naloxone[H][C@@]12OC3=C4C(C[C@@]5([H])N(CC=C)CC[C@@]14[C@@]5(O)CCC2=O)=CC=C3O
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
50-00-0 200-001-8FormaldehydeC=O
50-02-2 200-003-9Dexamethasone[H][C@@]12C[C@@H](C)[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
50-06-6 200-007-0PhenobarbitalCCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
50-18-0 200-015-4CyclophosphamideClCCN(CCCl)P1(=O)NCCCO1
50-21-5 200-018-0Lactic AcidC([C@@H](C)O)(O)=O
50-32-8 200-028-5Benzo[Def]Chrysenec1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
50-35-1 200-031-1ThalidomideO=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
50-36-2 200-032-7CocaineCOC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
50-37-3 200-033-2Lysergide[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N(CC)CC
50-53-3 200-045-8ChlorpromazineCN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
50-63-5 200-055-2Chloroquine Bis(Phosphate)c1c(cc2c(c(ccn2)N[C@@H](CCCN(CC)CC)C)c1)Cl.P(=O)(O)(O)O.P(=O)(O)(O)O
50-78-2 200-064-1Acetylsalicylic AcidO=C(Oc(c(ccc1)C(=O)O)c1)C
50471-44-8 256-599-6VinclozolinCC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C
506-32-1 208-033-4Icosa-5,8,11,14-Tetraenoic AcidCCCCCC=CCC=CCC=CCC=CCCCC(=O)O
50892-23-4 Pirinixic AcidCc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
51-18-3 200-083-5TretamineC1CN1c1nc(nc(n1)N1CC1)N1CC1
51-21-8 200-085-6FluorouracilFC1=CNC(=O)NC1=O
51-42-3 200-097-1Epinephrine Hydrogen TartrateO[C@H]([C@@H](O)C(O)=O)C(O)=O.CNC[C@H](O)C1=CC(O)=C(O)C=C1
51-52-5 200-103-2PropylthiouracilCCCc1cc(=O)[nH]c(=S)[nH]1
51-63-8 200-111-6Dexamphetamine SulphateS(=O)(=O)(O)O.c1(C[C@@H](N)C)ccccc1.c1(C[C@@H](N)C)ccccc1
51-79-6 200-123-1UrethaneCCOC(=O)N
518-75-2 208-257-23,4-Dihydro-8-Hydroxy-3,4,5-Trimethyl-6h-6-Oxobenzo(C)Pyran-7-Carboxylic AcidC[C@H]1OC=C2C(=C(C(=O)O)C(=O)C(=C2[C@@H]1C)C)O
52-67-5 200-148-8PenicillamineCC(C)(S)[C@@H](N)C(O)=O
52-68-6 200-149-3TrichlorfonCOP(=O)(OC)C(O)C(Cl)(Cl)Cl
52-86-8 200-155-6HaloperidolOC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
520-85-4 208-298-6MedroxyprogesteroneC[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)C)[C@@]4(C)CCC(=O)C=C14
5224-23-7 TriethylleadCC[Pb](CC)CC |^1:2|
52645-53-1 258-067-9PermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1
548-62-9 208-953-6[4-[4,4'-Bis(Dimethylamino)Benzhydrylidene]Cyclohexa-2,5-Dien-1-Ylidene]Dimethylammonium ChlorideCl.CN(C)c1ccc(cc1)C(\c2ccc(cc2)N(C)C)=C3/C=C/C(C=C3)=[N](\C)C |t:22,^1:26|
549-18-8 208-964-6Amitriptyline HydrochlorideCl.CN(C)CC\C=C1/c2ccccc2CCc3ccccc13
54910-89-3 611-209-7FluoxetineCNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2
554-13-2 209-062-5Lithium CarbonateC(=O)([O-])[O-].[Li+].[Li+]
56-23-5 200-262-8Carbon TetrachlorideClC(Cl)(Cl)Cl
56-24-6 Trimethyltin HydroxideC[Sn](C)(C)O
57-41-0 200-328-6PhenytoinO=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
57-47-6 200-332-8Physostigmine[H][C@]12N(C)CC[C@@]1(C)C1=CC(OC(=O)NC)=CC=C1N2C
57-53-4 200-337-5MeprobamateCCCC(C)(COC(N)=O)COC(N)=O
57-63-6 200-342-2Ethinylestradiol[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
57-92-1 200-355-3StreptomycinCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N)O[C@H](C)[C@@]2(O)C=O
58-08-2 200-362-1CaffeineO=C1C2=C(N=CN2C)N(C(=O)N1C)C
58-25-3 200-371-0ChlordiazepoxideCNC1=Nc2ccc(Cl)cc2C(c3ccccc3)=[N+]([O-])C1
58-55-9 200-385-7Theophyllinec12c(n(c(=O)n(c1=O)C)C)nc[nH]2
58-73-1 200-396-7DiphenhydramineO(C(c(cccc1)c1)c(cccc2)c2)CCN(C)C
58-89-9 200-401-2LindaneCl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
58-90-2 200-402-82,3,4,6-TetrachlorophenolOc1c(Cl)cc(Cl)c(Cl)c1Cl
59-05-2 200-413-8MethotrexateCN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O
59-14-3 200-415-9BroxuridineOC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Br)C(=O)NC2=O
60-09-3 200-453-64-AminoazobenzeneNc1ccc(cc1)\N=N\c2ccccc2
60-11-7 200-455-74-DimethylaminoazobenzeneCN(C)c1ccc(cc1)N=Nc2ccccc2
60-33-3 200-470-9Linoleic AcidCCCCC\C=C/C\C=C/CCCCCCCC(O)=O
60-35-5 200-473-5AcetamideCC(=O)N
60-56-0 200-482-4Thiamazole[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
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
60371-14-4 Bromkal 70
606-20-2 210-106-02,6-DinitrotolueneCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
608-93-5 210-172-0PentachlorobenzeneClc1cc(Cl)c(Cl)c(Cl)c1Cl
614-39-1 210-381-7Procainamide HydrochlorideCl.CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
614-45-9 210-382-2Tert-Butyl PerbenzoateCC(C)(C)OOC(=O)c1ccccc1
61788-44-1 262-975-0Phenol, StyrenatedOc1ccc(C=C)cc1C=C
62-44-2 200-533-0PhenacetinCCOc1ccc(NC(=O)C)cc1
62-53-3 200-539-3AnilineNc1ccccc1
62-56-6 200-543-5ThioureaNC(N)=S
62-73-7 200-547-7DichlorvosCOP(=O)(OC)OC=C(Cl)Cl
62-76-0 200-550-3Ethanedioic Acid, Sodium Salt (1:2)C(=O)(C(=O)[O-])[O-].[Na+].[Na+]
621-64-7 210-698-0NitrosodipropylamineCCCN(CCC)N=O
63-25-2 200-555-0CarbarylCNC(=O)Oc1cccc2ccccc12
63-36-5 Benzoic Acid, 2-Hydroxy-, Ion(1-) (9ci)OC(=O)c1ccccc1O
63-91-2 200-568-13-Phenyl-L-AlanineN[C@@H](Cc1ccccc1)C(O)=O
630-08-0 211-128-3Carbon Monoxide[C]#[O] |^1:0|
630-20-6 211-135-11,1,1,2-TetrachloroethaneClCC(Cl)(Cl)Cl
634-66-2 211-214-01,2,3,4-Tetrachlorobenzenec1(c(c(ccc1Cl)Cl)Cl)Cl
6385-62-2 Diquat Dibromide Monohydratec1cc2c3[n+](CC[n+]2cc1)cccc3.[BrH-].[BrH-].O
64-17-5 200-578-6EthanolC(C)O
64-67-5 200-589-6Diethyl SulphateCCOS(=O)(=O)OCC
64-75-5 200-593-8Tetracycline HydrochlorideCl.[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
64-86-8 200-598-5ColchicineCOC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1
85509-19-9 617-717-5FlusilazoleC[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3
94-13-3 202-307-7Benzoic Acid, 4-Hydroxy-, Propyl EsterO=C(OCCC)c(ccc(O)c1)c1
94-58-6 202-344-95-Propyl-1,3-BenzodioxoleCCCc1ccc2OCOc2c1
94-59-7 202-345-45-Allyl-1,3-BenzodioxoleC=CCc1ccc2OCOc2c1
94-75-7 202-361-12,4-Dc1(c(cc(Cl)cc1)Cl)OCC(O)=O
94-96-2 202-377-92-Ethylhexane-1,3-DiolCCC[C@@H](O)[C@H](CC)CO
95-48-7 202-423-8O-CresolCc1ccccc1O
95-53-4 202-429-0O-ToluidineCc1ccccc1N
95-54-5 202-430-6O-PhenylenediamineNc1ccccc1N
95-55-6 202-431-12-AminophenolNc1ccccc1O
95-63-6 202-436-91,2,4-TrimethylbenzeneCc1ccc(C)c(C)c1
95-69-2 202-441-64-Chloro-O-ToluidineCc1cc(Cl)ccc1N
95-80-7 202-453-14-Methyl-M-PhenylenediamineCc1ccc(N)cc1N
95-95-4 202-467-82,4,5-TrichlorophenolOc1cc(Cl)c(Cl)cc1Cl
98-00-0 202-626-1Furfuryl AlcoholOCc1occc1
98-01-1 202-627-72-FuraldehydeO=Cc1occc1
98-07-7 202-634-5Alpha,Alpha,Alpha-TrichlorotolueneClC(Cl)(Cl)c1ccccc1
99-56-9 202-766-34-Nitro-O-PhenylenediamineNc1ccc(cc1N)[N]([O])=O |^1:8,9|
99-66-1 202-777-3Valproic AcidC(CCC)(CCC)C(O)=O
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