Wednesday, February 29, 2012

Computational Toxicology Research Program




Chemical Name: Butanedinitrile, ethyl-
IUPAC Name: 2-ethylsuccinonitrile
CAS RN: 17611-82-4
Description: single chemical compound
STRUCTURE Formula: C6H8N2
Molecular Weight: 108.1411
SMILES: N#CC(CC)CC#N
Note:


Chemical Name: Silanetriol, ethyl-, triacetate
IUPAC Name: ethylsilanetriyl triacetate
CAS RN: 17689-77-9
Description: single chemical compound
STRUCTURE Formula: C8H14O6Si
Molecular Weight: 234.2787
SMILES: O=C(C)O[Si](OC(C)=O)(CC)OC(C)=O
Note:


Chemical Name: 1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)-
IUPAC Name: 2-(cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CAS RN: 17796-82-6
Description: single chemical compound
STRUCTURE Formula: C14H15NO2S
Molecular Weight: 261.3394
SMILES: O=C1C3=C(C=CC=C3)C(N1SC2CCCCC2)=O
Note:


Chemical Name: Cyclohexanesulfenyl chloride
IUPAC Name: cyclohexanesulfenyl chloride
CAS RN: 17797-03-4
Description: single chemical compound
STRUCTURE Formula: C6H11ClS
Molecular Weight: 150.6695
SMILES: ClSC1CCCCC1
Note:


Chemical Name: 2-Pyridinecarbonitrile, 3,4,5,6-tetrachloro-
IUPAC Name: 3,4,5,6-tetrachloropyridine-2-carbonitrile
CAS RN: 17824-83-8
Description: single chemical compound
STRUCTURE Formula: C6Cl4N2
Molecular Weight: 241.8896
SMILES: N#CC1=C(Cl)C(Cl)=C(Cl)C(Cl)=N1
Note:


Chemical Name: 2,4,6,8,3,5,7-Benzotetraoxatriplumbacycloundecin-3,5,7-triylidene, 1,9-dihydro-1,9-dioxo-
IUPAC Name: 2,4,6,8,3,5,7-benzotetraoxatriplumbacycloundecine-1,9-dione
CAS RN: 17976-43-1
Description: single chemical compound
STRUCTURE Formula: C8H10O6Pb3
Molecular Weight: 823.7614
SMILES: O=C1O[PbH2]O[PbH2]O[PbH2]OC(C2=CC=CC=C12)=O
Note:


Chemical Name: Hexanoic acid, 2-ethyl-, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) ester
IUPAC Name: 3,6,9-Trioxaundecamethylene bis(2-ethylhexanoate)
CAS RN: 18268-70-7
Description: single chemical compound
STRUCTURE Formula: C24H46O7
Molecular Weight: 446.6178
SMILES: O=C(OCCOCCOCCOCCOC(C(CC)CCCC)=O)C(CC)CCCC
Note:


Chemical Name: 2-Propen-1-amine, N-ethyl-2-methyl-
IUPAC Name: N-ethyl-2-methylprop-2-en-1-amine
CAS RN: 18328-90-0
Description: single chemical compound
STRUCTURE Formula: C6H13N
Molecular Weight: 99.1741
SMILES: CCNCC(C)=C
Note:


Chemical Name: Glycine, N,N'-1,3-propanediylbis[N-(carboxymethyl)]-, tetrasodium salt
IUPAC Name: tetrasodium 2,2',2'',2'''-(propane-1,3-diyldinitrilo)tetraacetate
CAS RN: 18719-03-4
Description: single chemical compound
STRUCTURE Formula: C11H14N2Na4O8
Molecular Weight: 394.1965
SMILES: O=C(CN(CCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)[O-].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: Thiophene, 3-(decyloxy)tetrahydro-, 1,1-dioxide
IUPAC Name: 3-(decyloxy)tetrahydrothiophene 1,1-dioxide
CAS RN: 18760-44-6
Description: single chemical compound
STRUCTURE Formula: C14H28O3S
Molecular Weight: 276.4353
SMILES: O=S1(CCC(OCCCCCCCCCC)C1)=O
Note:


Chemical Name: 1-Hexadecanol, aluminum salt
IUPAC Name: aluminum trihexadecan-1-olate
CAS RN: 19141-82-3
Description: single chemical compound
STRUCTURE Formula: C48H99AlO3
Molecular Weight: 751.2794
SMILES: [O-]CCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCC.[Al+3]
Note:


Chemical Name: 1,2-Propanediol, dibenzoate
IUPAC Name: propane-1,2-diyl dibenzoate
CAS RN: 19224-26-1
Description: single chemical compound
STRUCTURE Formula: C17H16O4
Molecular Weight: 284.3065
SMILES: O=C(C1=CC=CC=C1)OCC(OC(C2=CC=CC=C2)=O)C
Note:


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