Monday, March 5, 2012

Computational Toxicology Research Program




Chemical Name: Distillates, petroleum, acid-treated middle
IUPAC Name:
CAS RN: 64742-13-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Castor oil, hydrogenated, lithium salt
IUPAC Name:
CAS RN: 64754-95-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzenesulfonic acid, hexadecyl(sulfophenoxy)-, disodium salt
IUPAC Name: disodium 2-hexadecyl-3-(2-sulfonatophenoxy)benzenesulfonate
CAS RN: 65143-89-7
Description: mixture or formulation
STRUCTURE Formula: C28H40Na2O7S2
Molecular Weight: 598.7225
SMILES: O=S(C1=CC=CC(OC2=C(S(=O)([O-])=O)C=CC=C2)=C1CCCCCCCCCCCCCCCC)([O-])=O.[Na+].[Na+]
Note: mixture of isomers, structure shown 2-hexadecyl-3-(2-sulfonatophenoxy)benzenesulfonate


Chemical Name: Superphosphates, concd.
IUPAC Name:
CAS RN: 65996-95-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 2-Oxetanone, 4-heptadecylidene-3-tetradecyl-
IUPAC Name: (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CAS RN: 67845-94-7
Description: mixture or formulation
STRUCTURE Formula: C34H64O2
Molecular Weight: 504.8708
SMILES: O=C(C1CCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z, stereochem


Chemical Name: 2-Oxetanone, 3-hexadecyl-4-pentadecylidene-
IUPAC Name: (4Z)-3-hexadecyl-4-pentadecylideneoxetan-2-one
CAS RN: 67845-95-8
Description: mixture or formulation
STRUCTURE Formula: C34H64O2
Molecular Weight: 504.8708
SMILES: O=C(C1CCCCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z, stereochem


Chemical Name: Sulfuric acid, mono-C8-18-alkyl esters, sodium salts
IUPAC Name: sodium tridecyl sulfate
CAS RN: 68130-43-8
Description: mixture or formulation
STRUCTURE Formula: C13H27NaO4S
Molecular Weight: 302.4058
SMILES: O=S(OCCCCCCCCCCCCC)([O-])=O.[Na+]
Note: mixture of alkylsulfates, structure shown C-13


Chemical Name: Naphthalenesulfonic acids
IUPAC Name: naphthalene-1-sulfonic acid
CAS RN: 68153-01-5
Description: mixture or formulation
STRUCTURE Formula: C10H8O3S
Molecular Weight: 208.2337
SMILES: O=S(C1=CC=CC2=C1C=CC=C2)(O)=O
Note: mixture of naphthalenesulfonic acids, structure shown 1- [85-47-2]


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, heptasodium salt
IUPAC Name: heptasodium {10-hydroxy-2,5-bis[(hydroxyphosphinato)methyl]-10,10-dioxido-8-(phosphonatomethyl)-2,5,8-triaza-10-phosphadec-1-yl}phosphonate
CAS RN: 68155-78-2
Description: single chemical compound
STRUCTURE Formula: C9H21N3Na7O15P5
Molecular Weight: 727.0713
SMILES: O=P([O-])(CN(CP([O-])([O-])=O)CCN(CCN(CP([O-])([O-])=O)CP(O)([O-])=O)CP([O-])(O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: C.I. Pigment Brown 24
IUPAC Name:
CAS RN: 68186-90-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tail gas, petroleum, catalytic polymn. naphtha fractionation stabilizer
IUPAC Name:
CAS RN: 68307-99-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tail gas, petroleum, distn., hydrogen sulfide-free
IUPAC Name:
CAS RN: 68308-02-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tail gas, petroleum, light straight-run naphtha stabilizer, hydrogen sulfide-free
IUPAC Name:
CAS RN: 68308-09-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


No comments:

Post a Comment