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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 (8198 chemicals) download  excel file 
CASEINECSChemical NameSMILES
1007-28-9 DeisopropylatrazineCCNc1nc(N)nc(Cl)n1
1008-72-6 213-758-4Sodium 2-formylbenzenesulfonateOS(=O)(=O)c1ccccc1C=O
10081-67-1 233-215-54-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilineCC(C)(c1ccccc1)c2ccc(Nc3ccc(cc3)C(C)(C)c4ccccc4)cc2
1009-61-6 213-769-41,1-(1,4-Phenylene)bis-ethanoneCC(=O)c1ccc(cc1)C(=O)C
1009-93-4 213-773-62,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-triazatrisilinaneC[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1
10094-34-5 233-221-81,1-Dimethyl-2-phenylethyl butanoateCCCC(=O)OC(C)(C)Cc1ccccc1
101-02-0 202-908-4Triphenyl phosphiteO(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3
101-05-3 202-910-5AnilazineClc1ccccc1Nc2nc(Cl)nc(Cl)n2
101-10-0 202-915-2ClopropCC(Oc1cccc(Cl)c1)C(=O)O
101-11-1 202-916-8Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]-CCN(c1ccccc1)c2c(C)cccc2S(=O)(=O)O
101-14-4 202-918-94,4'-Methylenebis(2-chloroaniline)Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
101-18-8 202-923-63-Hydroxy-N-phenylanilineOc1cccc(Nc2ccccc2)c1
101-20-2 202-924-1TriclocarbanClc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
101-21-3 202-925-7ChlorprophamCC(C)OC(=O)Nc1cccc(Cl)c1
101-26-8 202-929-9Pyridostigmine bromideCN(C)C(=O)Oc1ccc[n+](C)c1
101-27-9 202-930-4BarbanClCC#CCOC(=O)Nc1cccc(Cl)c1
101-37-1 202-936-72,4,6-Tris(allyloxy)-1,3,5-triazineC=CCOc1nc(OCC=C)nc(OCC=C)n1
101-39-3 202-938-8alpha-Methyl cinnamaldehydeCc1ccccc1\C=C\C=O
101-40-6 202-939-3PropylhexedrineCNC(C)CC1CCCCC1
101-41-7 202-940-9Methyl phenylacetateCOC(=O)Cc1ccccc1
101-42-8 202-941-4FenuronCN(C)C(=O)Nc1ccccc1
101-48-4 202-945-6(2,2-Dimethoxyethyl)benzeneCOC(Cc1ccccc1)OC
101-53-1 202-950-34-BenzylphenolOc1ccc(Cc2ccccc2)cc1
101-54-2 202-951-9N-Phenyl-1,4-benzenediamineNc1ccc(Nc2ccccc2)cc1
101-55-3 202-952-4p-Bromodiphenyl etherBrc1ccc(Oc2ccccc2)cc1
101-61-1 202-959-24,4'-Methylenebis(N,N-dimethylaniline)CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1
101-63-3 202-961-31,1'-Oxybis(4-nitrobenzene)[O-][N+](=O)c1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1
1054-88-2 SpiroxatrineO=C5NCN(c1ccccc1)C25CCN(CC2)CC3COc4ccccc4O3
10540-29-1 234-118-0TamoxifenC(=C(/c1ccccc1)CC)(\c1ccc(OCCN(C)C)cc1)c1ccccc1
105431-72-9 LinopirdineO=C4N(c1ccccc1C4(Cc2ccncc2)Cc3ccncc3)c5ccccc5
1055-55-6 213-890-2Bunamidine hydrochlorideCCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12
105512-06-9 600-662-6Clodinafop-propargylC[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C
10552-74-6 234-139-5Nitrothal-isopropylCC(C)OC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC(C)C
105624-86-0 5HPP-33CC(C)c1cccc(C(C)C)c1N3C(=O)c2ccc(O)cc2C3=O
105628-07-7 Fasudil hydrochlorideCl.O=S(=O)(c2cccc1cnccc12)N3CCCNCC3
10563-29-8 234-148-4DimethyldipropylenetriamineCN(C)CCCNCCCN
10563-70-9 234-150-5Melitracen hydrochlorideCN(C)CCC=C1c2ccccc2C(C)(C)c3ccccc13
105816-04-4 NateglinideCC(C)[C@@H]1CC[C@H](CC1)C(=O)N[C@H](Cc2ccccc2)C(=O)O
10592-13-9 234-198-7Doxycycline hydrochlorideC[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
114798-26-4 601-329-8LosartanCCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
114856-44-9 OberadilolClc3cc(OCC(O)CNC(C)(C)CNc1ccc(cc1)C2=NNC(=O)CC2C)c(C#N)cc3
114899-77-3 TrabectedinCC(=O)Oc1c5c(c2OCOc2c1C)[C@@H]6COC(=O)[C@@]4(NCCc3cc(O)c(OC)cc34)CCS[C@H]5[C@@H]9N6[C@@H](O)[C@@H]8Cc7cc(C)c(OC)c(O)c7[C@H]9N8C
114977-28-5 601-339-2DocetaxelCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C
115-02-6 204-061-6AzaserineO(C[C@@H](C(=O)O)N)C(=O)C=[N+]=[NH-]
115-09-3 204-064-2Methylmercuric(II) chlorideC[Hg]Cl
115-17-3 204-067-9TribromoacetaldehydeBrC(Br)(Br)C=O
115-19-5 204-070-52-Methyl-3-butyn-2-olCC(C)(O)C#C
115-24-2 204-074-7SulfonmethaneCCS(=O)(=O)C(C)(C)S(=O)(=O)CC
115-27-5 204-077-3Chlorendic anhydrideClC1=C(Cl)C2(Cl)C3C(C(=O)OC3=O)C1(Cl)C2(Cl)Cl
115-28-6 204-078-9Chlorendic acidOC(=O)C1C(C(=O)O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl
115-29-7 204-079-4EndosulfanClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl |c:1|
115-31-1 204-081-5ThaniteCC1(C)C2CCC1(C)C(C2)OC(=O)CSC#N
115-32-2 204-082-0DicofolOC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
115-33-3 204-083-6Oxyphenisatin acetateCC(=O)Oc1ccc(cc1)C2(C(=O)Nc3ccccc23)c4ccc(OC(=O)C)cc4
115-37-7 204-084-1ThebaineCOC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
115-38-8 204-085-7MephobarbitalCCC1(C(=O)NC(=O)N(C)C1=O)c2ccccc2
115-39-9 204-086-2Bromophenol blueOc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4
115-46-8 204-092-5AzacyclonolOC(C1CCNCC1)(c2ccccc2)c3ccccc3
115-63-9 204-097-2HexocycliumC[N+]1(C)CCN(CC(O)(C2CCCCC2)c3ccccc3)CC1
115-70-8 204-101-22-Amino-2-ethyl-1,3-propanediolCCC(N)(CO)CO
115-77-5 204-104-9PentaerythritolOCC(CO)(CO)CO
115-79-7 204-107-5Ambenonium chlorideCC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc2ccccc2Cl
115-84-4 204-111-72-Butyl-2-ethyl-1,3-propanediolCCCCC(C)(CC)C(O)O
115-86-6 204-112-2Triphenyl phosphateO=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3
115-90-2 204-114-3FensulfothionCCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C
115-93-5 204-115-9CythioateCOP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N
115-95-7 204-116-4Linalyl acetateCC(=CCCC(C)(OC(=O)C)C=C)C
115-96-8 204-118-5Tris(2-chloroethyl) phosphateClCCOP(=O)(OCCCl)OCCCl
115-99-1 204-120-6Linalyl formateCC(=CCCC(C)(OC=O)C=C)C
115103-85-0 MK-571 sodium[Na+].CN(C)C(=O)CCSC(SCCC([O-])=O)c1cccc(c1)/C=C/c2ccc3ccc(Cl)cc3n2
1152-61-0 214-568-4N-[(Benzyloxy)carbonyl]-L-aspartic acidOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
115256-11-6 DofetilideCS(=O)(=O)Nc1ccc(cc1)CCN(C)CCOc2ccc(cc2)NS(C)(=O)=O
115344-47-3 SiguazodanN#CN/C(NC)=N/c1ccc(cc1)C2=NNC(=O)CC2C
1154-59-2 214-576-83,5-Dichlorosalicyl-3,4-dichloroanilideOc1c(Cl)cc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2
115436-72-1 601-362-8Risedronate sodium[Na+].OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)[O-]
1155-74-4 214-586-2Tetradecylpyridinium bromideCCCCCCCCCCCCCC[n+]1ccccc1
115550-35-1 MarbofloxacinCN1CCN(CC1)c4c(F)cc2c3N(C=C(C2=O)C(=O)O)N(C)COc34
1156-19-0 214-588-3TolazamideCc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2
115626-53-4 Tropisetron methyliodideCN4[C@H]1CC[C@@H]4CC(C1)OC(=O)c3cnc2ccccc23.CI
115956-13-3 601-404-5Dolasetron mesylateO=C(O[C@@H]1C[C@@H]2C[C@@H]3C[C@H](C1)N2CC3=O)c4c[nH]c5ccccc45
115964-29-9 Tosufloxacin toluenesulfonic acidO=S(=O)(O)c1ccc(C)cc1.O=C(O)C2=CN(c1nc(c(F)cc1C2=O)N3CCC(N)C3)c4ccc(F)cc4F
116-02-9 204-122-73,3,5-TrimethylcyclohexanolCC1CC(O)CC(C)(C)C1
116-06-3 204-123-2AldicarbCNC(=O)O\N=C\C(C)(C)SC
116-16-5 204-129-5HexachloroacetoneClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl
116-25-6 204-132-11-(Hydroxymethyl)-5,5-dimethylhydantoinCC1(C)N(CO)C(=O)NC1=O
116-26-7 204-133-72,6,6-Trimethylcyclohexa-1,3-dienylmethanalCC1=C(C=O)C(C)(C)CC=C1
116-29-0 204-134-2TetradifonClc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl
116-31-4 204-135-8RetinalC\C(=C/C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
116-38-1 204-138-4Edrophonium chlorideCC[N+](C)(C)c1cccc(O)c1
116-43-8 204-141-0SuccinylsulfathiazoleOC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2
116-45-0 204-142-6SulfabromomethazineCc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br
116-49-4 204-143-1AmoebiconO=C(Nc1ccc(cc1)[As](O)(=O)O[Bi]=O)CO
116-52-9 204-144-7DichloralureaOC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
116-53-0 204-145-22-Methylbutanoic acidCCC(C)C(=O)O
116-66-5 204-149-41,1,3,3,5-Pentamethyl-4,6-dinitro-2,3-dihydro-1H-indeneCc1c(cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C)[N+](=O)[O-]
116-81-4 204-159-91-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acidNc1c2C(=O)c3ccccc3C(=O)c2c(Br)cc1S(=O)(=O)O
1162-06-7 214-601-2Triphenyllead acetateCC(=O)O[Pb](c1ccccc1)(c2ccccc2)c3ccccc3
116255-48-2 601-417-6BromuconazoleClc1ccc(c(Cl)c1)C2(Cn3cncn3)CC(Br)CO2
116287-13-9 Lanperisone hydrochlorideC[C@H](CN1CCCC1)C(=O)c2ccc(cc2)C(F)(F)F
116296-31-2 3-Thiatetradecanoic acidO=C(O)CSCCCCCCCCCCC
1163-36-6 214-605-4Clemizole hydrochlorideClc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1
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