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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
25154-52-3 246-672-0Phenol, Nonyl-c1(ccccc1)O.**
25167-83-3 TetrachlorophenolOc1cc(Cl)c(Cl)c(Cl)c1Cl
25168-05-2 246-698-2ChlorotolueneCc1ccccc1Cl
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
25321-14-6 246-836-1DinitrotolueneCc1cccc(c1[N+](=O)[O-])[N+](=O)[O-]
25339-17-7 246-869-1Isodecyl AlcoholCC(C)CCCCCCCO
25812-30-0 247-280-2GemfibrozilCc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
26447-40-5 247-714-0Methylenediphenyl DiisocyanateO=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1
26471-62-5 247-722-4M-Tolylidene DiisocyanateCc1ccc(cc1N=C=O)N=C=O
26780-96-1 500-051-3Poly(2,2,4-Trimethyl-1,2-Dihydroquinoline)CC1=CC(C)(C)Nc2ccccc12
271-89-6 205-982-6Benzofurano1ccc2ccccc12
27138-31-4 248-258-5Oxydipropyl DibenzoateO=C(OCCCOCCCOC(=O)c1ccccc1)c2ccccc2
2767-54-6 220-443-5Triethyltin BromideCC[Sn](Br)(CC)CC
28289-54-5 248-939-71,2,3,6-Tetrahydro-1-Methyl-4-PhenylpyridineCN1CCC(=CC1)c2ccccc2
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
28434-00-6 249-013-5S-BioallethrinCC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C
2921-88-2 220-864-4Phosphorothioic Acid, O,O-Diethyl O-(3,5,6-Trichloro-2-Pyridinyl) EsterCCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
29385-43-1 249-596-6Methyl-1h-BenzotriazoleCn1nnc2ccccc12
298-00-0 206-050-1Phosphorothioic Acid, O,O-Dimethyl O-(4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
298-04-4 206-054-3DisulfotonCCOP(=S)(OCC)SCCSCC
298-46-4 206-062-7CarbazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
300-62-9 206-096-2AmphetamineCC(N)CC1=CC=CC=C1
301-04-2 206-104-4Lead Di(Acetate)[Pb].CC([O])=O.CC([O])=O |^1:3,7|
302-01-2 206-114-9HydrazineNN
302-17-0 206-117-5Chloral Hydrate OC(O)C(Cl)(Cl)Cl
302-79-4 206-129-0TretinoinC\C(=C/C=C/C(=C/C(=O)O)/C)\C=C\C1=C(C)CCCC1(C)C
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
313-67-7 206-238-38-Methoxy-3,4-Methylenedioxy-10-Nitrophenanthrene-1-Carboxylic AcidCOc1cccc2c1cc([N]([O])=O)c3c(cc4OCOc4c23)C(O)=O |^1:10,11|
31508-00-6 2,3',4,4',5-PentachlorobiphenylClc1ccc(cc1Cl)-c2cc(Cl)c(Cl)cc2Cl
318-98-9 206-268-7(±)-Propranolol Hydrochloridec12c(OC[C@@H](CNC(C)C)O)cccc1cccc2.Cl
319-84-6 206-270-8(1alpha,2alpha,3beta,4alpha,5beta,6beta)-1,2,3,4,5,6-HexachlorocyclohexaneCl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl
320-67-2 206-280-2AzacytidineNC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
329-89-5 206-349-76-AminonicotinamideNC(=O)c1ccc(N)nc1
3296-90-0 221-967-72,2-Bis(Bromomethyl)Propane-1,3-DiolOCC(CO)(CBr)CBr
330-54-1 206-354-4DiuronCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
330-55-2 206-356-5LinuronCON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1
333-41-5 206-373-8DiazinonCCO[P](=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
335-67-1 206-397-9Perfluorooctanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3380-34-5 222-182-2IrgasanOc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
341-69-5 206-435-4Orphenadrine Hydrochloridec1([C@@H](c2ccccc2)OCCN(C)C)c(cccc1)C.Cl
3546-10-9 PhenesterinCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)OC(=O)Cc5ccc(cc5)N(CCCl)CCCl
3562-84-3 222-630-7BenzbromaroneCCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
3737-09-5 223-110-2Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
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|
52315-07-8 257-842-9CypermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
525-66-6 208-378-0PropranololCC(C)NC[C@@H](O)COc1cccc2ccccc12
52645-53-1 258-067-9PermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1
52918-63-5 258-256-6Alpha-Cyano-3-Phenoxybenzyl [1r-[1alpha(S*),3alpha]]-3-(2,2-Dibromovinyl)-2,2-DimethylcyclopropanecarboxylateCC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2
53-43-0 200-175-5PrasteroneC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
53-70-3 200-181-8Dibenz[A,H]Anthracenec1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23
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
533-45-9 208-565-7ClomethiazoleCC1=C(CCCl)SC=N1
54-11-5 200-193-3NicotineCN1CCC[C@H]1C1=CN=CC=C1
54-62-6 200-209-9AminopterinNc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
54-85-3 200-214-6IsoniazidNNC(=O)c1ccncc1
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
55-18-5 200-226-1DiethylnitrosoamineCCN(CC)N=O
55-98-1 200-250-2BusulfanC[S](=O)(=O)OCCCCO[S](C)(=O)=O
552-30-7 209-008-0Benzene-1,2,4-Tricarboxylic Acid 1,2-AnhydrideOC(=O)c1ccc2C(=O)OC(=O)c2c1
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
56-35-9 200-268-0Bis(Tributyltin) OxideCCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
56-53-1 200-278-5DiethylstilbestrolCC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
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