Thursday, March 1, 2012

Computational Toxicology Research Program




Chemical Name: Wastewater, tall-oil soap acidulation
IUPAC Name:
CAS RN: 65997-02-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, tall-oil, low-boiling
IUPAC Name:
CAS RN: 65997-03-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Rosin, fumarated
IUPAC Name:
CAS RN: 65997-04-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Rosin, hydrogenated
IUPAC Name:
CAS RN: 65997-06-0
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Resin acids and Rosin acids, hydrogenated, esters with glycerol
IUPAC Name:
CAS RN: 65997-13-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzene, 1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-octyl-
IUPAC Name: 1-{2-[2-(2-chloroethoxy)ethoxy]ethoxy}-4-octylbenzene
CAS RN: 66028-01-1
Description: single chemical compound
STRUCTURE Formula: C20H33ClO3
Molecular Weight: 356.9272
SMILES: ClCCOCCOCCOC1=CC=C(CCCCCCCC)C=C1
Note:


Chemical Name: Sulfite liquors and Cooking liquors, spent
IUPAC Name:
CAS RN: 66071-92-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Corn, steep liquor
IUPAC Name:
CAS RN: 66071-94-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: C.I. Leuco Sulphur Black 1
IUPAC Name:
CAS RN: 66241-11-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: C.I. 53185


Chemical Name: 3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-
IUPAC Name: 1-(4-chlorophenyl)-4,4-dimethylpentan-3-one
CAS RN: 66346-01-8
Description: single chemical compound
STRUCTURE Formula: C13H17ClO
Molecular Weight: 224.7265
SMILES: O=C(C(C)(C)C)CCC1=CC=C(Cl)C=C1
Note:


Chemical Name: Alcohols, C9-11
IUPAC Name: decan-1-ol
CAS RN: 66455-17-2
Description: mixture or formulation
STRUCTURE Formula: C10H22O
Molecular Weight: 158.2832
SMILES: CCCCCCCCCCO
Note:


Chemical Name: Benzene, 1,2-dimethyltetrapropylene-
IUPAC Name: 4-(2,4-dimethyl-3-propylheptyl)-1,2-dimethylbenzene
CAS RN: 66697-27-6
Description: mixture or formulation
STRUCTURE Formula: C20H34
Molecular Weight: 274.484
SMILES: CC1=CC(CC(C)C(CCC)C(C)CCC)=CC=C1C
Note: mixture of tetrapropylene isomers, structure shown 2,4-dimethyl-3-propylheptyl


Chemical Name: 2-Propanol, 1-(tert-dodecylthio)-
IUPAC Name: 1-[(9,9-dimethyldecyl)thio]propan-2-ol
CAS RN: 67124-09-8
Description: mixture or formulation
STRUCTURE Formula: C15H32OS
Molecular Weight: 260.479
SMILES: OC(C)CSCCCCCCCCC(C)(C)C
Note: mixture of tetradodecyl isomers, structure shown 9,9-dimethyl decyl


Chemical Name: Amines, di-C14-18-alkylmethyl
IUPAC Name: N-hexadecyl-N-methylhexadecan-1-amine
CAS RN: 67700-99-6
Description: mixture or formulation
STRUCTURE Formula: C33H69N
Molecular Weight: 479.9077
SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C
Note: mixture of dialkylamines, structure shown C-16


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