Friday, March 2, 2012

Computational Toxicology Research Program




Chemical Name: Benzenesulfonic acid, dodecyl-, branched
IUPAC Name: 4-(1-ethyl-2,4,6-trimethylheptyl)benzenesulfonic acid
CAS RN: 68411-32-5
Description: mixture or formulation
STRUCTURE Formula: C18H30O3S
Molecular Weight: 326.494
SMILES: O=S(C1=CC=C(C(C(C)CC(C)CC(C)C)CC)C=C1)(O)=O
Note: mixture of branched dodecyl benzenesulfonic acids


Chemical Name: Benzene, butyl-, branched and linear
IUPAC Name: butylbenzene
CAS RN: 68411-44-9
Description: mixture or formulation
STRUCTURE Formula: C10H14
Molecular Weight: 134.2182
SMILES: C1(CCCC)C=CC=CC=1
Note: mixture of butylbenzene isomers, structure shown linear [104-51-8]


Chemical Name: Benzenamine, N-phenyl-, reaction products with 2,4,4-trimethylpentene
IUPAC Name: 4-(2,2,3-trimethylbut-3-en-1-yl)-N-[4-(2,2,3-trimethylbut-3-en-1-yl)phenyl]aniline
CAS RN: 68411-46-1
Description: mixture or formulation
STRUCTURE Formula: C26H35N
Molecular Weight: 361.5628
SMILES: C=C(C(C)(C)CC1=CC=C(NC2=CC=C(CC(C)(C)C(C)=C)C=C2)C=C1)C
Note:


Chemical Name: 2,5-Furandione, 3-(dodecenyl)dihydro-, reaction products with propylene oxide
IUPAC Name:
CAS RN: 68411-58-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Ethane, chloro derivs.
IUPAC Name: chloroethane
CAS RN: 68411-72-3
Description: mixture or formulation
STRUCTURE Formula: C2H5Cl
Molecular Weight: 64.5141
SMILES: CCCl
Note: mixture of chloroethanes, structure shown monochloroethane


Chemical Name: Cyclohexane, oxidized, non-volatile residue
IUPAC Name:
CAS RN: 68411-76-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 2-Imidazolidinone, 4,5-dihydroxy-1,3-bis(hydroxymethyl)-, methylated
IUPAC Name: 4,5-dihydroxy-1,3-bis(methoxymethyl)imidazolidin-2-one
CAS RN: 68411-81-4
Description: mixture or formulation
STRUCTURE Formula: C7H14N2O5
Molecular Weight: 206.1947
SMILES: O=C1N(COC)C(O)C(O)N1COC
Note: mixture of methylated imidasolidinones; structure shown 1,3-methoxymethyl [3001-61-4]


Chemical Name: Hexanedinitrile, hydrogenated, high-boiling fraction
IUPAC Name:
CAS RN: 68411-90-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 1,6-Octadiene, 7-methyl-3-methylene-, acetylated
IUPAC Name: (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate
CAS RN: 68412-04-4
Description: mixture or formulation
STRUCTURE Formula: C12H20O2
Molecular Weight: 196.286
SMILES: O=C(C)OC/C=C(C)/CCC=C(C)/C
Note: mixture of acetylated nerol ((2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate) and geraniol ((2E)-3,7-dimethylocta-2,6-dien-1-yl acetate) with geraniol acetate being the major component; structure shown 2E-; stereochem


Chemical Name: Pyridine, chloro derivs.
IUPAC Name: 4-chloropyridine
CAS RN: 68412-40-8
Description: mixture or formulation
STRUCTURE Formula: C5H4ClN
Molecular Weight: 113.545
SMILES: ClC1=CC=NC=C1
Note: mixture of chlorinated pyridines, structure shown 4-monochloro


Chemical Name: Phosphorodithioic acid, mixed hexyl and iso-Pr esters, zinc salts
IUPAC Name:
CAS RN: 68412-58-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phosphoric acid, mixed decyl and Et and octyl esters
IUPAC Name:
CAS RN: 68412-60-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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