Thursday, March 1, 2012

Computational Toxicology Research Program




Chemical Name: Acetamide, 2-chloro-N-(chloromethyl)-N-(2,6-diethylphenyl)-
IUPAC Name: 2-chloro-N-(chloromethyl)-N-(2,6-diethylphenyl)acetamide
CAS RN: 40164-69-0
Description: single chemical compound
STRUCTURE Formula: C13H17Cl2NO
Molecular Weight: 274.1862
SMILES: O=C(CCl)N(C1=C(CC)C=CC=C1CC)CCl
Note:


Chemical Name: Neodecanoyl chloride
IUPAC Name: 2,5,5-trimethylheptanoyl chloride
CAS RN: 40292-82-8
Description: mixture or formulation
STRUCTURE Formula: C10H19ClO
Molecular Weight: 190.7103
SMILES: O=C(Cl)C(C)CCC(CC)(C)C
Note: mixture of decanyl isomers, structure shown 2,5,5-trimethylheptanoyl chloride


Chemical Name: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]-
IUPAC Name: 1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-1,3,5-triazinane-2,4,6-trione
CAS RN: 40601-76-1
Description: single chemical compound
STRUCTURE Formula: C42H57N3O6
Molecular Weight: 699.9185
SMILES: O=C(N(CC4=C(C)C(O)=C(C(C)(C)C)C=C4C)C(N1CC2=C(C)C(O)=C(C(C)(C)C)C=C2C)=O)N(CC3=C(C)C(O)=C(C(C)(C)C)C=C3C)C1=O
Note:


Chemical Name: 1-Octanesulfonyl fluoride
IUPAC Name: octane-1-sulfonyl fluoride
CAS RN: 40630-63-5
Description: single chemical compound
STRUCTURE Formula: C8H17FO2S
Molecular Weight: 196.2828
SMILES: FS(CCCCCCCC)(=O)=O
Note:


Chemical Name: Butanedioic acid, oxo-, diethyl ester, ion(1-), sodium
IUPAC Name: sodium 1,4-diethoxy-1,4-dioxobutan-2-olate
CAS RN: 40876-98-0
Description: single chemical compound
STRUCTURE Formula: C8H13NaO5
Molecular Weight: 212.1756
SMILES: O=C(OCC)C([O-])CC(OCC)=O.[Na+]
Note:


Chemical Name: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, thiodi-2,1-ethanediyl ester
IUPAC Name: thiodiethane-2,1-diyl bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]
CAS RN: 41484-35-9
Description: single chemical compound
STRUCTURE Formula: C38H58O6S
Molecular Weight: 642.9285
SMILES: O=C(CCC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)OCCSCCOC(CCC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)=O
Note:


Chemical Name: 1,1'-Biphenyl, butyl-
IUPAC Name: 4-butylbiphenyl
CAS RN: 41638-55-5
Description: mixture or formulation
STRUCTURE Formula: C16H18
Molecular Weight: 210.3141
SMILES: CCCCC2=CC=C(C=C2)C1=CC=CC=C1
Note: mixture of 2,3,4-butylbiphenyl, structure shown 4-


Chemical Name: 1H-Isoindole-1,3(2H)-dione, 2-methyl-5-nitro-
IUPAC Name: 2-methyl-5-nitro-1H-isoindole-1,3(2H)-dione
CAS RN: 41663-84-7
Description: single chemical compound
STRUCTURE Formula: C9H6N2O4
Molecular Weight: 206.1549
SMILES: O=C1C2=C(C=C([N+]([O-])=O)C=C2)C(N1C)=O
Note:


Chemical Name: 9-Octadecenoic acid (9Z)-, 2,2-dimethyl-1,3-propanediyl ester
IUPAC Name: 2,2-dimethylpropane-1,3-diyl (9Z,9'Z)bis-octadec-9-enoate
CAS RN: 42222-50-4
Description: single chemical compound
STRUCTURE Formula: C41H76O4
Molecular Weight: 633.0397
SMILES: O=C(CCCCCCC/C=CCCCCCCCC)OCC(C)(C)COC(CCCCCCC/C=CCCCCCCCC)=O
Note: stereochem


Chemical Name: 2-Propenoic acid, (1-methyl-1,2-ethanediyl)bis[oxy(methyl-2,1-ethanediyl)] ester
IUPAC Name: 2-{2-[2-(acryloyloxy)-1-methylethoxy]-1-methylethoxy}-1-methylethyl acrylate
CAS RN: 42978-66-5
Description: single chemical compound
STRUCTURE Formula: C15H24O6
Molecular Weight: 300.3475
SMILES: O=C(C=C)OC(C)COC(C)COC(C)COC(C=C)=O
Note:


Chemical Name: Ethanaminium, N,N,N-trimethyl-2-[(1-oxo-2-propenyl)oxy]-, chloride
IUPAC Name: 2-(acryloyloxy)-N,N,N-trimethylethanaminium chloride
CAS RN: 44992-01-0
Description: single chemical compound
STRUCTURE Formula: C8H16ClNO2
Molecular Weight: 193.6711
SMILES: O=C(C=C)OCC[N+](C)(C)C.[Cl-]
Note: ammonium


Chemical Name: 2-Propenoic acid, 2-methyl-, eicosyl ester
IUPAC Name: icosyl methacrylate
CAS RN: 45294-18-6
Description: single chemical compound
STRUCTURE Formula: C24H46O2
Molecular Weight: 366.6208
SMILES: O=C(OCCCCCCCCCCCCCCCCCCCC)C(C)=C
Note:


Chemical Name: Phenol, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, acetate (ester)
IUPAC Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl acetate
CAS RN: 50594-44-0
Description: single chemical compound
STRUCTURE Formula: C15H9ClF3NO5
Molecular Weight: 375.6839
SMILES: ClC2=C(C=CC(C(F)(F)F)=C2)OC1=CC(OC(C)=O)=C([N+]([O-])=O)C=C1
Note:


Chemical Name: Phenol, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, acetate
IUPAC Name: 3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl acetate
CAS RN: 50594-77-9
Description: single chemical compound
STRUCTURE Formula: C15H10ClF3O3
Molecular Weight: 330.6863
SMILES: ClC2=C(C=CC(C(F)(F)F)=C2)OC1=CC=CC(OC(C)=O)=C1
Note:


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