Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Gases, petroleum, extractive, C4-6, isopentene-rich, reaction products with methanol, byproducts from
IUPAC Name:
CAS RN: 108083-43-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Gases, petroleum, extractive, C4-6, isopentene-rich, reaction products with methanol, ether fraction, hydrogenated, cracked, isopentene fraction
IUPAC Name:
CAS RN: 108083-44-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 1,2-Benzenedicarboxylic acid, heptyl nonyl ester, branched and linear
IUPAC Name: heptyl nonyl phthalate
CAS RN: 111381-89-6
Description: mixture or formulation
STRUCTURE Formula: C24H38O4
Molecular Weight: 390.5561
SMILES: O=C(OCCCCCCC)C1=CC=CC=C1C(OCCCCCCCCC)=O
Note: mixture of isomeric heptyl and nonyl esters, structure shown linear


Chemical Name: 1,2-Benzenedicarboxylic acid, heptyl undecyl ester, branched and linear
IUPAC Name: heptyl undecyl phthalate
CAS RN: 111381-90-9
Description: mixture or formulation
STRUCTURE Formula: C26H42O4
Molecular Weight: 418.6093
SMILES: O=C(OCCCCCCC)C1=CC=CC=C1C(OCCCCCCCCCCC)=O
Note: mixture of isomeric heptyl and undecyl esters, structure shown linear


Chemical Name: 1,2-Benzenedicarboxylic acid, nonyl undecyl ester, branched and linear
IUPAC Name: nonyl undecyl phthalate
CAS RN: 111381-91-0
Description: mixture or formulation
STRUCTURE Formula: C28H46O4
Molecular Weight: 446.6624
SMILES: O=C(OCCCCCCCCC)C1=CC=CC=C1C(OCCCCCCCCCCC)=O
Note: mixture of isomeric nonyl and undecyl esters, structure shown linear


Chemical Name: Phosphorodithioic acid, mixed O,O-bis(sec-Bu and isooctyl) esters
IUPAC Name: O-sec-butyl O-(6-methylheptyl) hydrogen dithiophosphate
CAS RN: 113706-14-2
Description: mixture or formulation
STRUCTURE Formula: C12H27O2PS2
Molecular Weight: 298.4453
SMILES: S=P(OC(C)CC)(S)OCCCCCC(C)C
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl


Chemical Name: Phosphorodithioic acid, mixed O,O-bis(sec-Bu and isooctyl) esters, zinc salts
IUPAC Name: zinc O-sec-butyl O-(6-methylheptyl) dithiophosphate
CAS RN: 113706-15-3
Description: mixture or formulation
STRUCTURE Formula: C24H52O4P2S4Zn
Molecular Weight: 660.2838
SMILES: S=P(OC(C)CC)([S-])OCCCCCC(C)C.S=P(OC(C)CC)([S-])OCCCCCC(C)C.[Zn+2]
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl


Chemical Name: Benzoic acid, 2-hydroxy-, mono-C14-18-alkyl derivs., calcium salts (2:1)
IUPAC Name: calcium bis(3-hexadecyl-2-hydroxybenzoate)
CAS RN: 114959-46-5
Description: mixture or formulation
STRUCTURE Formula: C46H74CaO6
Molecular Weight: 763.1542
SMILES: OC1=C(C([O-])=O)C=CC=C1CCCCCCCCCCCCCCCC.OC2=C(C([O-])=O)C=CC=C2CCCCCCCCCCCCCCCC.[Ca+2]
Note: mixture of 3,4,5-alkyl salicylates, structure shown 3-C-16


Chemical Name: Benzene, C14-24-branched and linear alkyl derivs.
IUPAC Name:
CAS RN: 115733-08-9
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzenesulfonic acid, C14-24-branched and linear alkyl derivs., calcium salts
IUPAC Name:
CAS RN: 115733-09-0
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzenesulfonic acid, C14-24-branched and linear alkyl derivs., calcium salts, overbased
IUPAC Name:
CAS RN: 115733-10-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzenesulfonic acid, C14-24-branched and linear alkyl derivs.
IUPAC Name:
CAS RN: 115829-36-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phosphorous acid, triphenyl ester, reaction products with dipropylene glycol
IUPAC Name:
CAS RN: 116265-68-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Sulfuric acid, mono-C10-16-alkyl esters, compds. with triethanolamine
IUPAC Name: tetradecyl hydrogen sulfate - 2,2',2''-nitrilotriethanol (1:1)
CAS RN: 117875-77-1
Description: mixture or formulation
STRUCTURE Formula: C20H45NO7S
Molecular Weight: 443.6388
SMILES: OS(OCCCCCCCCCCCCCC)(=O)=O.OCCN(CCO)CCO
Note: mixture of alkylsulphates, structure shown C-14


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