Monday, March 5, 2012

Computational Toxicology Research Program




Chemical Name: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4,4-dibutyl-10-ethyl-7-oxo-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 4,4-dibutyl-10-ethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate
CAS RN: 10584-98-2
Description: single chemical compound
STRUCTURE Formula: C28H56O4S2Sn
Molecular Weight: 639.5818
SMILES: O=C(OCC(CC)CCCC)CS[Sn](CCCC)(CCCC)SCC(OCC(CC)CCCC)=O
Note:


Chemical Name: Zinc, bis[O,O-bis(tetrapropylenephenyl) phosphorodithioato-.kappa.S,.kappa.S']-
IUPAC Name: zinc bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] dithiophosphate)
CAS RN: 11059-65-7
Description: mixture or formulation
STRUCTURE Formula: C72H116O4P2S4Zn
Molecular Weight: 1301.3056
SMILES: S=P(OC2=CC=C(CC(C)C(CCC)C(C)CCC)C=C2)([S-])OC1=CC=C(CC(C)C(CCC)C(C)CCC)C=C1.S=P(OC4=CC=C(CC(C)C(CCC)C(C)CCC)C=C4)([S-])OC3=CC=C(CC(C)C(CCC)C(C)CCC)C=C3.[Zn+2]
Note: mixture of tetrapropylene compounds, structure shown 4-


Chemical Name: isooctene
IUPAC Name: 6-methylhept-1-ene
CAS RN: 11071-47-9
Description: mixture or formulation
STRUCTURE Formula: C8H16
Molecular Weight: 112.2126
SMILES: CC(C)CCCC=C
Note: mixture of octene isomers, structure shown 6-methylhept-1-ene


Chemical Name: Lead oxide sulfate (Pb2O(SO4))
IUPAC Name: lead(2+) sulfate - oxo-l2-plumbane (1:1)
CAS RN: 12036-76-9
Description: single chemical compound
STRUCTURE Formula: O5Pb2S
Molecular Weight: 526.462
SMILES: O=[PbH3].O=S([O-])([O-])=O.[PbH+2]
Note:


Chemical Name: Lead oxide sulfate (Pb5O4(SO4))
IUPAC Name: lead(2+) sulfate - oxo-l2-plumbane (1:4)
CAS RN: 12065-90-6
Description: single chemical compound
STRUCTURE Formula: O8Pb5S
Molecular Weight: 1196.0602
SMILES: O=[PbH3].O=S([O-])([O-])=O.O=[PbH3].O=[PbH3].O=[PbH3].[PbH+2]
Note:


Chemical Name: Ammonium chloride ((NH4)Cl)
IUPAC Name: ammonium chloride
CAS RN: 12125-02-9
Description: single chemical compound
STRUCTURE Formula: H4ClN
Molecular Weight: 53.4915
SMILES: [H][N+]([H])([H])[H].[Cl-]
Note:


Chemical Name: Lead oxide phosphonate (Pb3O2(HPO3))
IUPAC Name: lead(2+) phosphonate - oxo-l2-plumbane (1:2)
CAS RN: 12141-20-7
Description: single chemical compound
STRUCTURE Formula: HO5PPb3
Molecular Weight: 733.5787
SMILES: O=[PH]([O-])[O-].O=[PbH3].O=[PbH3].[PbH+2]
Note:


Chemical Name: Lead oxide sulfate (Pb4O3(SO4))
IUPAC Name: lead(2+) sulfate - oxo-l2-plumbane (1:3)
CAS RN: 12202-17-4
Description: single chemical compound
STRUCTURE Formula: O7Pb4S
Molecular Weight: 972.8608
SMILES: O=[PbH3].O=S([O-])([O-])=O.O=[PbH3].O=[PbH3].[PbH+2]
Note:


Chemical Name: Lead, bis(octadecanoato)dioxotri-
IUPAC Name: 1,5-dioctadecyl-1l2,3l2,5l2-triplumboxane
CAS RN: 12578-12-0
Description: single chemical compound
STRUCTURE Formula: C36H74O2Pb3
Molecular Weight: 1160.5716
SMILES: CCCCCCCCCCCCCCCCCC[PbH2]O[PbH2]O[PbH2]CCCCCCCCCCCCCCCCCC
Note:


Chemical Name: Silicic acid (H2SiO3), disodium salt, nonahydrate
IUPAC Name: disodium oxosilanediolate nonahydrate
CAS RN: 13517-24-3
Description: single chemical compound
STRUCTURE Formula: H18Na2O12Si
Molecular Weight: 284.2008
SMILES: O=[Si]([O-])[O-].O.O.O.O.O.O.O.O.O.[Na+].[Na+]
Note:


Chemical Name: Octadecanoic acid, cobalt salt
IUPAC Name: cobalt(2+) dioctadecanoate
CAS RN: 13586-84-0
Description: single chemical compound
STRUCTURE Formula: C36H70CoO4
Molecular Weight: 625.8718
SMILES: O=C([O-])CCCCCCCCCCCCCCCCC.O=C([O-])CCCCCCCCCCCCCCCCC.[Co+2]
Note: parent [57-11-4]


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, pentasodium salt
IUPAC Name: pentasodium (1-oxidoethane-1,1-diyl)bis(phosphonate)
CAS RN: 13710-39-9
Description: single chemical compound
STRUCTURE Formula: C2H3Na5O7P2
Molecular Weight: 315.9374
SMILES: O=P([O-])(C([O-])(C)P([O-])([O-])=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Note: parent [2809-21-4]


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