Monday, March 5, 2012

Computational Toxicology Research Program




Chemical Name: Solvent naphtha, (petroleum), hydrotreated light, naphthenic
IUPAC Name:
CAS RN: 92062-15-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Hexane, branched and linear
IUPAC Name: hexane
CAS RN: 92112-69-1
Description: mixture or formulation
STRUCTURE Formula: C6H14
Molecular Weight: 86.1754
SMILES: CCCCCC
Note: mixture of hexanes, structure shown linear [110-54-3]


Chemical Name: Alkenes, C15-18
IUPAC Name: (5E,9E)-hexadeca-5,9-diene
CAS RN: 93762-80-2
Description: mixture or formulation
STRUCTURE Formula: C16H30
Molecular Weight: 222.4094
SMILES: CCCCCC/C=C/CC/C=C/CCCC
Note: mixture of alkenes, structure shown C-16 (5E,9E), stereochem


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, hexasodium salt
IUPAC Name: hexasodium [10,10-dihydroxy-10-oxido-2,8-bis(phosphonatomethyl)-5-(phosphonomethyl)-2,5,8-triaza-10-phosphadec-1-yl]phosphonate
CAS RN: 93841-74-8
Description: single chemical compound
STRUCTURE Formula: C9H22N3Na6O15P5
Molecular Weight: 705.0895
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+]
Note:


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, nonasodium salt
IUPAC Name: nonasodium {5-[(hydroxyphosphinato)methyl]-10,10,10-trioxido-2,8-bis(phosphonatomethyl)-2,5,8-triaza-10-phosphadec-1-yl}phosphonate
CAS RN: 93841-75-9
Description: single chemical compound
STRUCTURE Formula: C9H19N3Na9O15P5
Molecular Weight: 771.035
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+].[Na+].[Na+]
Note:


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, decasodium salt
IUPAC Name: decasodium [(bis{2-[bis(phosphonatomethyl)amino]ethyl}amino)methyl]phosphonate
CAS RN: 93841-76-0
Description: single chemical compound
STRUCTURE Formula: C9H18N3Na10O15P5
Molecular Weight: 793.0168
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+].[Na+].[Na+].[Na+]
Note:


Chemical Name: Alkenes, C20-24 .alpha.-
IUPAC Name: docos-1-ene
CAS RN: 93924-10-8
Description: mixture or formulation
STRUCTURE Formula: C22H44
Molecular Weight: 308.5848
SMILES: C=CCCCCCCCCCCCCCCCCCCCC
Note: mixture of 1-alkenes, structure shown C-22


Chemical Name: Alkenes, C24-28 .alpha.-
IUPAC Name: hexacos-1-ene
CAS RN: 93924-11-9
Description: mixture or formulation
STRUCTURE Formula: C26H52
Molecular Weight: 364.6911
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC=C
Note: mixture of 1-alkenes, structure shown C-26


Chemical Name: Naphthalenesulfonic acids, reaction products with formaldehyde, ammonium salts
IUPAC Name:
CAS RN: 93924-63-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phosphonic acid, [nitrilotris(methylene)]tris-, tetrasodium salt
IUPAC Name: tetrasodium {[(phosphonomethyl)imino]bis(methylene)}bis(phosphonate)
CAS RN: 94021-23-5
Description: single chemical compound
STRUCTURE Formula: C3H8NNa4O9P3
Molecular Weight: 386.9773
SMILES: O=P(O)(CN(CP([O-])([O-])=O)CP([O-])([O-])=O)O.[Na+].[Na+].[Na+].[Na+]
Note: parent [6419-19-8]


Chemical Name: 2-Heptadecylidene-4-hexadecyloxetan-3-one
IUPAC Name: (2E)-2-heptadecylidene-4-hexadecyloxetan-3-one
CAS RN: 94109-14-5
Description: single chemical compound
STRUCTURE Formula: C36H68O2
Molecular Weight: 532.9239
SMILES: O=C1C(OC1CCCCCCCCCCCCCCCC)=C/CCCCCCCCCCCCCCCC
Note: tautomers


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