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TOX21 LIST1: Tox21 Chemical Inventory for High-Throughput Screening Tox21 is a collaboration among multiple federal Agencies -- EPA's National Center for Computational Toxicology, the National Institutes of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the National Institutes of Health/National Human Genome Research Institute/NIH Chemical Genomics Center (NCGC), and the U.S. Food and Drug Administration (FDA) - working together to develop, validate and translate innovative, high-throughput screening (HTS) chemical testing methods to characterize key steps in toxicity pathways. The goals of the .Tox21 Community. are to investigate the use of these new tools to prioritize substances for further in-depth toxicological evaluation, identify mechanisms of action for further investigation, and develop predictive models for in vivo biological response. The full Tox21 chemical inventory is currently undergoing screening (as of Nov 2011) at the NCGC's Tox21 HTS Robotics Facility . All HTS assay results are to be publicly released after quality review through various public database venues (EPA ACToR, NIEHS CEBS, NCGC Tox21 Browser, and PubChem). In addition, all parent Tox21 solution plates are undergoing analytical QC (LC MS and follow-up GC MS) in association with testing to assess compound sample purity, identity, concentration, and stability. The Tox21 effort represents the largest and most comprehensive evaluation of the interaction of a wide range of environmental and commercial chemicals with putative and known toxicity pathways. The effort is helping to pave the way for the use of HTS tools in hazard identification, chemical prioritization, and risk assessment. For further information on the Tox21 HTS testing program, see Source Websites. 1 (8205 chemicals) download TOX21 LIST1 excel file 
CASEINECSJRC CODEChemical NameSMILES
101-71-3--DiphenanO=C(N)Oc1ccc(cc1)Cc2ccccc2
101-83-7202-980-7-DicyclohexylamineC1CCC(CC1)NC2CCCCC2
101526-83-4--Sematilide monohydrochloride monohydrateCl.O.O=S(C)(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC
102-36-3203-026-2-3,4-Dichlorophenyl isocyanateClc1ccc(cc1Cl)N=C=O
102121-60-8--AM580O=C(O)c1ccc(cc1)NC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
10281-55-7--(S)-CitronelleneC=C[C@@H](C)CC\C=C(\C)C
102992-93-8--Niguldipine hydrochlorideCl.[O-][N+](=O)c1cccc(c1)C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCCCN3CCC(CC3)(c4ccccc4)c5ccccc5
103-03-7203-072-3-PhenicarbazideNC(=O)NNc1ccccc1
103-29-7203-096-4-BibenzylC(Cc1ccccc1)c2ccccc2
101-70-2202-968-1-4,4.-Dimethoxy diphenylamineCOc1ccc(Nc2ccc(OC)cc2)cc1
101-80-4202-977-0JRC-0007764,4'-OxydianilineNc1ccc(Oc2ccc(N)cc2)cc1
101-84-8202-981-2-Diphenyl oxideO(c1ccccc1)c2ccccc2
101001-34-7--PamicogrelO=C(OCC)Cn1cccc1c2nc(c(s2)c3ccc(OC)cc3)c4ccc(OC)cc4
10102-18-8233-267-9-Sodium selenite[Na+].[Na+].[O-][Se]([O-])=O
10108-64-2233-296-7JRC-000066Cadmium chloride[Cd](Cl)Cl
10118-90-8--MinocyclineCN(C)c2ccc(O)c1C(=O)C3=C(O)[C@]4(O)C(=O)C(=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]3Cc12)C(N)=O
101626-70-4--TalipexoleC=CCN1CCc2sc(N)nc2CC1
101828-21-1--ButenafineCN(Cc1ccc(cc1)C(C)(C)C)Cc3cccc2ccccc23
102-08-9203-004-2-ThiocarbanilideS=C(Nc1ccccc1)Nc2ccccc2
102-29-4203-022-0-Resorcinol monoacetateCC(=O)Oc1cccc(O)c1
102-54-5203-039-3-FerroceneC1C=CC=C1
102-87-4203-063-4-TridodecylamineCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
10213-75-9233-519-8-3-((2-Ethylhexyl)oxy)propionitrileCCCCC(CC)COCCC#N
102268-15-5600-293-0-5-Ethyl-2,3-pyridinedicarboxylic acidCCc1cnc(C(=O)O)c(c1)C(=O)O
102518-79-6600-320-6-Huperzine AC\C=C\1/[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(=C2)C
103-31-1203-099-0-4-StyrylpyridineC(=C\c1ccncc1)/c2ccccc2
101-81-5202-978-6-DiphenylmethaneC(c1ccccc1)c2ccccc2
101-96-2202-992-2-N,N'-Bis(1-methylpropyl)-1,4-benzenediamineCCC(C)Nc1ccc(NC(C)CC)cc1
10102-45-1233-273-1-Thallium nitrate[Tl+].[O-][N+]([O-])=O
101312-92-9--ValnemulinCC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]31CCC(=O)[C@H]1[C@@]2(C)[C@H](C)CC3
1018-71-9213-812-7-Pyrrolnitrin[O-][N+](=O)c1c(Cl)cccc1c2c[nH]cc2Cl
102-05-6203-001-6-DibemethineCN(Cc1ccccc1)Cc2ccccc2
102-81-8203-057-1-2-(Dibutylamino)ethanolCCCCN(CCO)CCCC
102-82-9203-058-7-TributylamineCCCCN(CCCC)CCCC
102394-31-0--AF-DX 116O=C(CN1CCCCC1CN(CC)CC)N4c2ccccc2C(=O)Nc3cccnc34
103-05-9203-074-4-2-Methyl-4-phenylbutan-2-olCC(C)(O)CCc1ccccc1
101-72-4202-969-7JRC-000121N-Isopropyl-N.-phenyl-p-phenylenediamineCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
101-77-9202-974-4JRC-0007754,4'-MethylenedianilineNc1ccc(Cc2ccc(N)cc2)cc1
102-01-2202-996-4-AcetoacetanilideCC(=O)CC(=O)Nc1ccccc1
10217-34-2600-284-1-Triethoxy[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethyl]silaneCCO[Si](CCC1CC2OC2CC1)(OCC)OCC
1021868-82-5--Benazoline oxalateO=C(O)C(=O)O.c1cc(cc2ccccc12)C3=NCCN3
10222-01-2233-539-7-2,2-Dibromo-3-nitrilopropionamideNC(=O)C(Br)(Br)C#N
1024-57-3213-831-0-Heptachlor epoxideClC1C2OC2C3C1C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl
10265-92-6233-606-0-MethamidophosCOP(=O)(N)SC
103-24-2203-091-7-Bis(2-ethylhexyl) nonanedioateCCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
101-93-9--PhenacaineCCOc1ccc(cc1)NC(=C)Nc2ccc(OCC)cc2
101-97-3202-993-8-Ethyl phenylacetateCCOC(=O)Cc1ccccc1
10101-97-0600-152-3-Nickel(II) sulfate hexahydrateO.O.O.O.[Ni+2].O.O.[O-]S([O-])(=O)=O
10161-33-8600-229-1JRC-00023017beta-Trenbolone[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]
102-09-0203-005-8-DiphenylcarbonateO=C(Oc1ccccc1)Oc2ccccc2
102-79-4203-055-0-N-ButyldiethanolamineCCCCN(CCO)CCO
102-96-5203-066-0-beta-Nitrostyrene[O-][N+](=O)C=Cc1ccccc1
10258-54-5233-597-3-2-Methoxyethyl cyanoacetateCOCCOC(=O)CC#N
1027-14-1213-836-8-Trimecaine monohydrochlorideCCN(CC)CC(=O)Nc1c(C)cc(C)cc1C
103-16-2203-083-3-4-(Benzyloxyl)phenolOc1ccc(OCc2ccccc2)cc1
101-79-1202-976-5-4-Chloro-4'-aminodiphenyl etherNc1ccc(Oc2ccc(Cl)cc2)cc1
101-85-9202-982-8-alpha-Amylcinnamyl alcoholCCCCCC(=Cc1ccccc1)CO
10124-37-5233-332-1-Calcium nitrate[Ca+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
101477-54-7--Lomerizine dihydrochlorideCl.Cl.Fc1ccc(cc1)C(c2ccc(F)cc2)N3CCN(CC3)Cc4ccc(OC)c(OC)c4OC
10161-34-9233-432-5-Trenbolone acetateCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
101831-37-2--DiclazurilClc1ccc(cc1)C(C#N)c2c(Cl)cc(cc2Cl)N3N=CC(=O)NC3=O
102-16-9203-008-4-Benzyl phenylacetateO=C(Cc1ccccc1)OCc2ccccc2
102-20-5203-013-1-2-Phenylethyl phenylacetateO=C(Cc1ccccc1)OCCc2ccccc2
102-60-3203-041-4-N,N,N',N'-Tetrakis(2-Hydroxypropyl)ethylenediamineCC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
102-70-5203-048-2-TriallylamineC=CCN(CC=C)CC=C
102-77-2203-052-4-N-Oxydiethylenebenzothiazole-2-sulfenamideC1CN(CCO1)Sc2nc3ccccc3s2
10238-21-8233-570-6-GlybenclamideCOc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
102625-70-7600-331-6-PantoprazoleCOc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
102851-06-9600-363-0-tau-FluvalinateCC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
101152-94-7--Milnacipran hydrochlorideCl.O=C(N(CC)CC)[C@@]1(C[C@@H]1CN)c2ccccc2
101200-48-0600-172-2-Tribenuron-methylCOC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
101530-10-3--LanoconazoleN#C\C(=C1/SCC(S1)c2ccccc2Cl)n3ccnc3
101827-46-7--Butenafine hydrochlorideCl.CN(Cc1ccc(cc1)C(C)(C)C)Cc3cccc2ccccc23
10190-99-5233-463-4-Aristolochic acid, sodium salt (77% AA I, 21% AA II)COc1cccc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-]
102-27-2203-019-4-N-Ethyl-3-methylanilineCCNc1cccc(C)c1
102-28-3203-021-5-3-AminoacetanilideCC(=O)Nc1cccc(N)c1
102-40-9203-028-3-2,2'-[Benzene-1,3-diylbis(oxy)]diethanolOCCOc1cccc(OCCO)c1
102-98-7203-068-1-Phenylmercuric borateOB(O)O[Hg]c1ccccc1
1025-15-6213-834-7-Triallyl isocyanurateC=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O
10262-69-8233-599-4JRC-000031MaprotilineCNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1
102676-31-3--Fadrozole hydrochlorideCl.N#Cc1ccc(cc1)C3CCCc2cncn23
102778-59-6--Coenzyme A trilithium dihydrate[Li+].[Li+].[Li+].O.O.SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3OP([O-])(=O)O
103-23-1203-090-1-Di(2-ethylhexyl) adipateCCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
101-68-8202-966-0-4,4'-Diphenylmethane diisocyanateO=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1
101-86-0202-983-3-2-BenzylideneoctanalCCCCCCc1ccccc1\C=C\C=O
101-90-6202-987-5JRC-000764Diglycidyl resorcinol etherC(Oc1cccc(OCC2CO2)c1)C3CO3
1014-70-6213-801-7-SimetrynCCNc1nc(NCC)nc(SC)n1
101463-69-8600-215-5-FlufenoxuronFc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Oc3ccc(cc3Cl)C(F)(F)F)cc2F
101973-77-7--EsonarimodCc1ccc(cc1)C(=O)CC(CSC(C)=O)C(=O)O
101975-10-4--ZardaverineFC(F)Oc1ccc(cc1OC)C=2C=CC(=O)NN=2
102-06-7203-002-1-1,3-DiphenylguanidineN=C(Nc1ccccc1)Nc2ccccc2
102-07-8203-003-7-DiphenylureaO=C(Nc1ccccc1)Nc2ccccc2
102-50-1203-036-7JRC-0007314-Methoxy-2-methylanilineCOc1ccc(N)c(C)c1
102-71-6203-049-8JRC-000146TriethanolamineN(CCO)(CCO)CCO
102-76-1203-051-9JRC-000155TriacetinCC(=O)OCC(COC(C)=O)OC(C)=O
102409-92-7--(1aS,8R,9S,9aS)-1-Acetyl-8-[(carbamoyloxy)methyl]-5-formyl-7-methoxy-1,1a,2,9a-tetrahydro-3,9-epoxyazireno[2,3-c][1]benzazocin-9(8H)-yl acetateNC(=O)OC[C@H]4c1c(cc(C=O)cc1OC)N3C[C@H]2[C@H](N2C(C)=O)[C@@]4(OC(C)=O)O3
1027-87-8--TolpentamideO=C(NS(=O)(=O)c1ccc(C)cc1)NC2CCCC2
10287-53-3233-634-3-ParbenateCCOC(=O)c1ccc(cc1)N(C)C
103-09-3203-079-1-2-Ethylhexyl acetateCCCCC(CC)COC(=O)C
103-11-7203-080-7JRC-0001562-Ethylhexyl acrylateCCCCC(CC)COC(=O)C=C
103-30-0203-098-5-trans-StilbeneC(=C\c1ccccc1)/c2ccccc2

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