Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Phosphorodithioic acid, mixed O,O-bis(sec-Bu and 1,3-dimethylbutyl) esters, zinc salts
IUPAC Name: zinc bis(O-sec-butyl O-(1,3-dimethylbutyl) dithiophosphate)
CAS RN: 68784-31-6
Description: single chemical compound
STRUCTURE Formula: C20H44O4P2S4Zn
Molecular Weight: 604.1775
SMILES: S=P(OC(C)CC(C)C)([S-])OC(C)CC.S=P(OC(C)CC(C)C)([S-])OC(C)CC.[Zn+2]
Note:


Chemical Name: Phosphorodithioic acid, mixed O,O-bis(2-ethylhexyl and iso-Bu) esters
IUPAC Name: O-(2-ethylhexyl) O-isobutyl hydrogen dithiophosphate
CAS RN: 68784-32-7
Description: single chemical compound
STRUCTURE Formula: C12H27O2PS2
Molecular Weight: 298.4453
SMILES: S=P(S)(OCC(C)C)OCC(CC)CCCC
Note:


Chemical Name: 1-Propanamine, 3-(C8-10-alkyloxy) derivs.
IUPAC Name: 3-(nonyloxy)propan-1-amine
CAS RN: 68784-38-3
Description: mixture or formulation
STRUCTURE Formula: C12H27NO
Molecular Weight: 201.3489
SMILES: NCCCOCCCCCCCCC
Note: mixture of alkyloxy propanamines, structure shown C-9


Chemical Name: Propanenitrile, 3-(C8-10-alkyloxy) derivs.
IUPAC Name: 3-(nonyloxy)propanenitrile
CAS RN: 68784-39-4
Description: mixture or formulation
STRUCTURE Formula: C12H23NO
Molecular Weight: 197.3171
SMILES: N#CCCOCCCCCCCCC
Note: mixture of alkyloxy propanenitriles, structure shown C-9


Chemical Name: Propanenitrile, 3-amino-, N-tallow alkyl derivs.
IUPAC Name:
CAS RN: 68784-70-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Waste gases, refinery vent
IUPAC Name:
CAS RN: 68814-47-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Gases, petroleum, refinery
IUPAC Name:
CAS RN: 68814-67-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Distillates, petroleum, full-range straight-run middle
IUPAC Name:
CAS RN: 68814-87-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Gases, petroleum, platformer products separator off
IUPAC Name:
CAS RN: 68814-90-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Octadecanoic acid, reaction products with 2-[(2-aminoethyl)amino]ethanol
IUPAC Name:
CAS RN: 68815-50-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, thiobis[tetrapropylene-
IUPAC Name: 3,3'-thiobis[2-(2,4-dimethyl-3-propylheptyl)phenol]
CAS RN: 68815-67-8
Description: mixture or formulation
STRUCTURE Formula: C36H58O2S
Molecular Weight: 554.9095
SMILES: OC1=C(CC(C(CCC)C(C)CCC)C)C(SC2=CC=CC(O)=C2CC(C)C(CCC)C(C)CCC)=CC=C1
Note: mixture of isomers, structure shown 3-thio, 2-alkyl


Chemical Name: Benzene, C14-30-alkyl derivs.
IUPAC Name: docosylbenzene
CAS RN: 68855-24-3
Description: mixture or formulation
STRUCTURE Formula: C28H50
Molecular Weight: 386.6966
SMILES: CCCCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1
Note: mixture of alkylbenzenes, structure shown C-22


Chemical Name: Formaldehyde, reaction products with calcium hydroxide, dodecylphenol, methylamine and sulfur
IUPAC Name:
CAS RN: 68855-34-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, dodecyl-, sulfurized, calcium salts
IUPAC Name:
CAS RN: 68855-45-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes, C10-16 .alpha.-
IUPAC Name: tetradec-1-ene
CAS RN: 68855-58-3
Description: mixture or formulation
STRUCTURE Formula: C14H28
Molecular Weight: 196.3721
SMILES: C=CCCCCCCCCCCCC
Note: mixture of alpha-alkenes, structure shown C-14


Chemical Name: Alkenes, C14-18 .alpha.-
IUPAC Name: hexadec-1-ene
CAS RN: 68855-59-4
Description: mixture or formulation
STRUCTURE Formula: C16H32
Molecular Weight: 224.4253
SMILES: C=CCCCCCCCCCCCCCC
Note: mixture of alpha-alkenes, structure shown C-16


Chemical Name: Alkenes, C14-20 .alpha.-
IUPAC Name: octadec-1-ene
CAS RN: 68855-60-7
Description: mixture or formulation
STRUCTURE Formula: C18H36
Molecular Weight: 252.4784
SMILES: C=CCCCCCCCCCCCCCCCC
Note: mixture of alpha-alkenes, structure shown C-18


Chemical Name: 1-Hexanol, 2-ethyl-, C5-12 dicarboxylates (2:1)
IUPAC Name: bis[5-(hydroxymethyl)heptyl] suberate
CAS RN: 68876-87-9
Description: mixture or formulation
STRUCTURE Formula: C24H46O6
Molecular Weight: 430.6184
SMILES: O=C(OCCCCC(CC)CO)CCCCCCC(OCCCCC(CC)CO)=O
Note: mixture of dicarboxylic acids, structure shown C-8


Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-hydroxy-, C12-14-alkyl ethers, sodium salts
IUPAC Name:
CAS RN: 68891-38-3
Description: macromolecule
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Aluminum, tri-C2-20-alkyl complexes
IUPAC Name: triundecylaluminum
CAS RN: 68908-97-4
Description: mixture or formulation
STRUCTURE Formula: C33H69Al
Molecular Weight: 492.8825
SMILES: CCCCCCCCCCC[Al](CCCCCCCCCCC)CCCCCCCCCCC
Note: mixture of aluminum alkyls, structure shown C-11


No comments:

Post a Comment