Friday, March 2, 2012

Computational Toxicology Research Program




Chemical Name: Fatty acids, palm-oil
IUPAC Name:
CAS RN: 68440-15-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Hydrocarbon waxes, petroleum, clay-treated microcryst., contg. polyethylene, oxidized
IUPAC Name:
CAS RN: 68441-09-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid
IUPAC Name:
CAS RN: 68441-66-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 9-Octadecenoic acid (9Z)-, 2-mercaptoethyl ester, reaction products with dichlorodimethylstannane, sodium sulfide(Na2S) and trichloromethylstannane
IUPAC Name:
CAS RN: 68442-12-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Acetaldehyde, reaction products with formaldehyde, by-products from
IUPAC Name:
CAS RN: 68442-60-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzene, mono-C10-14-alkyl derivs.
IUPAC Name: dodecylbenzene
CAS RN: 68442-69-3
Description: mixture or formulation
STRUCTURE Formula: C18H30
Molecular Weight: 246.4308
SMILES: CCCCCCCCCCCCC1=CC=CC=C1
Note: mixture of alkylbenzenes, strucutre shown C-12


Chemical Name: 2-Butenediamide, (2E)-, N,N'-bis[2-(4,5-dihydro-2-nortall-oil alkyl-1H-imidazol-1-yl)ethyl] derivs.
IUPAC Name:
CAS RN: 68442-77-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 1H-Imidazole-1-ethanamine, 4,5-dihydro-, 2-nortall-oil alkyl derivs.
IUPAC Name:
CAS RN: 68442-97-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Isooctadecanoic acid, monoamide with 2-[(2-aminoethyl)amino]ethanol
IUPAC Name: 16-methylheptadecanamide - 2-[(2-aminoethyl)amino]ethanol (1:1)
CAS RN: 68443-85-6
Description: single chemical compound
STRUCTURE Formula: C22H49N3O2
Molecular Weight: 387.6434
SMILES: OCCNCCN.O=C(N)CCCCCCCCCCCCCCC(C)C
Note:


Chemical Name: Cobalt, borate neodecanoate complexes
IUPAC Name:
CAS RN: 68457-13-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, isobutylenated methylstyrenated
IUPAC Name:
CAS RN: 68457-74-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phosphorodithioic acid, mixed O,O-bis(iso-Bu and pentyl) esters, zinc salts
IUPAC Name: zinc bis (O,O-diisobutyl dithiophosphate)
CAS RN: 68457-79-4
Description: mixture or formulation
STRUCTURE Formula: C16H36O4P2S4Zn
Molecular Weight: 548.0712
SMILES: [S-]P(OCC(C)C)(OCC(C)C)=S.[S-]P(OCC(C)C)(OCC(C)C)=S.[Zn+2]
Note: mixture of isobutyl and pentyl esters structure shown isobutyl


Chemical Name: Sulfuric acid, esters, wastes
IUPAC Name:
CAS RN: 68457-85-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkanes, C2-3
IUPAC Name: ethane
CAS RN: 68475-58-1
Description: mixture or formulation
STRUCTURE Formula: C2H6
Molecular Weight: 30.069
SMILES: CC
Note: mixture of ethane and propane, structure shown ethane


Chemical Name: Alkanes, C3-4
IUPAC Name: propane
CAS RN: 68475-59-2
Description: mixture or formulation
STRUCTURE Formula: C3H8
Molecular Weight: 44.0956
SMILES: CCC
Note: mixture of propane and butane isomers, structure shown propane


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