Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Tannins, reaction products with sodium bisulfite, sodium polysulfide and sodium sulfite
IUPAC Name:
CAS RN: 72854-27-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Cuprate(4-), [.mu.-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato]](8-)]]di-, diethanolamine sodium salts
IUPAC Name:
CAS RN: 73070-37-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Lard, hydrogenated
IUPAC Name:
CAS RN: 73138-67-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzaldehyde, 4-hydroxy-3-methoxy-, manuf. of, distn. residues
IUPAC Name:
CAS RN: 73246-95-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Poly[oxy(ethyl-1,2-ethanediyl)], .alpha.-(chlorocarbonyl)-.omega.-(tetrapropylenephenoxy)-
IUPAC Name: 2-[3-(2,4-dimethyl-3-propylheptyl)phenoxy]ethyl chlorocarbonate
CAS RN: 73467-77-3
Description: macromolecule
STRUCTURE Formula: C21H33ClO3
Molecular Weight: 368.9379
SMILES: O=C(Cl)OCCOC1=CC(CC(C)C(CCC)C(C)CCC)=CC=C1
Note:


Chemical Name: Extract residues, coal, tar oil alk., naphthalene distn. residues
IUPAC Name:
CAS RN: 73665-18-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, C12-and C18-30-alkyl derivs., sulfurized, calcium salts, overbased
IUPAC Name:
CAS RN: 73758-62-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Phenol, (tetrapropenyl) derivs.
IUPAC Name: 2,3,5,6-tetravinylphenol
CAS RN: 74499-35-7
Description: mixture or formulation
STRUCTURE Formula: C14H14O
Molecular Weight: 198.2604
SMILES: OC1=C(C=C)C(C=C)=CC(C=C)=C1C=C
Note: mixture of derivatives, structure shown 2,3,5,6-


Chemical Name: Amides, from polyethylenepolyamines and tall-oil fatty acids
IUPAC Name:
CAS RN: 74664-94-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alcohols, C12-13
IUPAC Name: dodecan-1-ol
CAS RN: 75782-86-4
Description: mixture or formulation
STRUCTURE Formula: C12H26O
Molecular Weight: 186.3342
SMILES: OCCCCCCCCCCCC
Note: mixture of alkylalcohols, structure shown C-12


Chemical Name: Alcohols, C14-15
IUPAC Name: tetradecan-1-ol
CAS RN: 75782-87-5
Description: mixture or formulation
STRUCTURE Formula: C14H30O
Molecular Weight: 214.3874
SMILES: OCCCCCCCCCCCCCC
Note: mixture of alkylalcohols, structure shown C-14


Chemical Name: Eicosenoic acid, methyl ester, (Z)-
IUPAC Name: methyl (9Z)-icos-9-enoate
CAS RN: 76899-35-9
Description: mixture or formulation
STRUCTURE Formula: C21H40O2
Molecular Weight: 324.5411
SMILES: O=C(OC)CCCCCCCC=C/CCCCCCCCCC
Note: mixture of C-21 -mono-en-acids, structure shown 9-en, stereochem


Chemical Name: 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, mixed esters with diethylene glycol and propylene glycol
IUPAC Name:
CAS RN: 77098-07-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzenesulfonic acid, mono- and di-C15-30-alkyl derivs., sodium salts
IUPAC Name:
CAS RN: 78330-12-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Nickel, bis[(cyano-C)triphenylborato(1-)-N]bis(hexanedinitrile-N,N')-
IUPAC Name:
CAS RN: 83864-02-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Hexanedioic acid, esters with high-boiling C6-10-alkene hydroformylation products
IUPAC Name:
CAS RN: 84501-86-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Phosphorodithioic acid, mixed O,O-bis(1,3-dimethylbutyl and iso-Pr) esters
IUPAC Name: O-(1,3-dimethylbutyl) O-isopropyl hydrogen dithiophosphate
CAS RN: 84605-28-7
Description: single chemical compound
STRUCTURE Formula: C9H21O2PS2
Molecular Weight: 256.3656
SMILES: SP(OC(C)CC(C)C)(OC(C)C)=S
Note:


Chemical Name: Phosphorodithioic acid, mixed O,O-bis(1,3-dimethylbutyl and iso-Pr) esters, zinc salts
IUPAC Name: zinc O-(1,3-dimethylbutyl) O-isopropyl dithiophosphate
CAS RN: 84605-29-8
Description: single chemical compound
STRUCTURE Formula: C18H40O4P2S4Zn
Molecular Weight: 576.1243
SMILES: [S-]P(OC(C)CC(C)C)(OC(C)C)=S.[S-]P(OC(C)CC(C)C)(OC(C)C)=S.[Zn+2]
Note: parent [84605-28-7]


Chemical Name: Phenol, 4-nonyl-, branched
IUPAC Name: 4-(7-methyloctyl)phenol
CAS RN: 84852-15-3
Description: mixture or formulation
STRUCTURE Formula: C15H24O
Molecular Weight: 220.3505
SMILES: OC1=CC=C(CCCCCCC(C)C)C=C1
Note: mixture of nonyl isomers, structure shown 7-methyloctyl


Chemical Name: Benzene, mono-C10-13-alkyl derivs., distn. residues
IUPAC Name:
CAS RN: 84961-70-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzene, mono-C10-14-alkyl derivs., fractionation bottoms
IUPAC Name:
CAS RN: 85117-41-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Butanedioic acid, polyisobutenyl derivs., reaction products with tetraethylenepentamine, zinc salts
IUPAC Name:
CAS RN: 85137-07-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Perfluoro compounds, C5-18
IUPAC Name: docosafluorodecane
CAS RN: 86508-42-1
Description: mixture or formulation
STRUCTURE Formula: C10F22
Molecular Weight: 538.0719
SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Note: mixture of perfluorodated alkanes, structure shown C-10


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