Wednesday, February 29, 2012

Computational Toxicology Research Program




Chemical Name: Silicic acid, chromium lead salt
IUPAC Name: lead(4+) dioxido(dioxo)chromium oxosilanediolate
CAS RN: 11113-70-5
Description: single chemical compound
STRUCTURE Formula: CrO7PbSi
Molecular Weight: 399.2774
SMILES: O=[Cr]([O-])([O-])=O.O=[Si]([O-])[O-].[Pb+4]
Note:


Chemical Name: Silicic acid, lead salt
IUPAC Name: lead(4+) bis(oxosilanediolate)
CAS RN: 11120-22-2
Description: single chemical compound
STRUCTURE Formula: O6PbSi2
Molecular Weight: 359.3674
SMILES: O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Pb+4]
Note:


Chemical Name: Decanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol octanoate
IUPAC Name: 2,2-bis[(octanoyloxy)methyl]butyl decanoate
CAS RN: 11138-60-6
Description: mixture or formulation
STRUCTURE Formula: C32H60O6
Molecular Weight: 540.8152
SMILES: O=C(CCCCCCC)OCC(CC)(COC(CCCCCCCCC)=O)COC(CCCCCCC)=O
Note: mixture of monodecanoate:dioctanote and didecanoate:monooctanate esters, structure shown dioctanoate


Chemical Name: Naphthenic acids, zinc salts
IUPAC Name: zinc(2+) bis[3-(3-ethylcyclopentyl)propanoate]
CAS RN: 12001-85-3
Description: mixture or formulation
STRUCTURE Formula: C20H34O4Zn
Molecular Weight: 403.8906
SMILES: O=C([O-])CCC1CC(CC)CC1.O=C([O-])CCC2CC(CC)CC2.[Zn+2]
Note: mixture of carboxylic acid derivatives recovered from petroleum refining, most common class is derived from cyclopentane with various alkyl side chains, structure shown zinc(2+) bis[3-(3-ethylcyclopentyl)propanoate]


Chemical Name: Benzenesulfonic acid, methyl-, sodium salt
IUPAC Name: sodium 4-methylbenzenesulfonate
CAS RN: 12068-03-0
Description: mixture or formulation
STRUCTURE Formula: C7H7NaO3S
Molecular Weight: 194.1835
SMILES: O=S(C1=CC=C(C)C=C1)([O-])=O.[Na+]
Note: mixture of isomers, structure shown 4- [657-84-1]


Chemical Name: Aluminum, di-.mu.-chlorochlorotriethyldi-
IUPAC Name: di-m-chlorido(chloro)triethyldialuminum
CAS RN: 12075-68-2
Description: single chemical compound
STRUCTURE Formula: C6H15Al2Cl3
Molecular Weight: 247.5054
SMILES: Cl[Al-]1(CC)[Cl+][Al-](CC)([Cl+]1)CC
Note:


Chemical Name: Manganese, tricarbonyl[(1,2,3,4,5-.eta.)-1-methyl-2,4-cyclopentadien-1-yl]-
IUPAC Name: tricarbonyl((1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl)- manganese
CAS RN: 12108-13-3
Description: single chemical compound
STRUCTURE Formula: C9H7MnO3
Molecular Weight: 218.0881
SMILES: [O+]#[CH2-].[O+]#[CH2-].[O+]#[CH2-].CC1=C[CH-]C=C1.[Mn+]
Note:


Chemical Name: Borate(1-), hydroxytriphenyl-, sodium, (T-4)-
IUPAC Name: sodium hydroxy(triphenyl)borate(1-)
CAS RN: 12113-07-4
Description: single chemical compound
STRUCTURE Formula: C18H16BNaO
Molecular Weight: 282.1198
SMILES: O[B-](C2=CC=CC=C2)(C3=CC=CC=C3)C1=CC=CC=C1.[Na+]
Note:


Chemical Name: Phosphoric acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl dihydrogen phosphate
CAS RN: 12645-31-7
Description: mixture or formulation
STRUCTURE Formula: C8H19O4P
Molecular Weight: 210.2078
SMILES: O=P(O)(O)OCC(CC)CCCC
Note: mixture of mono-and di-esters , structure shown mono-


Chemical Name: Benzonitrile, 4-(acetyloxy)-
IUPAC Name: 4-cyanophenyl acetate
CAS RN: 13031-41-9
Description: single chemical compound
STRUCTURE Formula: C9H7NO2
Molecular Weight: 161.1574
SMILES: N#CC1=CC=C(OC(C)=O)C=C1
Note:


Chemical Name: 2-Propenoic acid, 1,6-hexanediyl ester
IUPAC Name: hexane-1,6-diyl bisacrylate
CAS RN: 13048-33-4
Description: single chemical compound
STRUCTURE Formula: C12H18O4
Molecular Weight: 226.2689
SMILES: O=C(OCCCCCCOC(=O)C=C)C=C
Note:


Chemical Name: Dodecanedioic acid, compd. with 1,6-hexanediamine (1:1)
IUPAC Name: dodecanedioic acid - hexane-1,6-diamine (1:1)
CAS RN: 13188-60-8
Description: single chemical compound
STRUCTURE Formula: C18H38N2O4
Molecular Weight: 346.5053
SMILES: NCCCCCCN.O=C(O)CCCCCCCCCCC(O)=O
Note: parent [693-23-2]


Chemical Name: 1-Butanamine, N-ethyl-
IUPAC Name: N-ethylbutan-1-amine
CAS RN: 13360-63-9
Description: single chemical compound
STRUCTURE Formula: C6H15N
Molecular Weight: 101.19
SMILES: N(CCCC)CC
Note:


Chemical Name: 1-Phenanthrenemethanol, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bS,10aR)-
IUPAC Name: (8x,13x)-abietan-18-ol
CAS RN: 13393-93-6
Description: single chemical compound
STRUCTURE Formula: C20H36O
Molecular Weight: 292.4992
SMILES: [H][C@@]12[C@](CCC[C@](C)3CO)(C)[C@@]3([H])CCC1CC(C(C)C)CC2
Note: stereochem


Chemical Name: Iron carbonyl (Fe(CO)5), (TB-5-11)-
IUPAC Name: iron pentacarbonyl
CAS RN: 13463-40-6
Description: single chemical compound
STRUCTURE Formula: C5FeO5
Molecular Weight: 195.8955
SMILES: [O+]#[CH2-].[O+]#[CH2-].[O+]#[CH2-].[O+]#[CH2-].[O+]#[CH2-].[Fe]
Note:


Chemical Name: Butanenitrile, 2,2'-azobis[2-methyl-
IUPAC Name: 2,2'-(E)-diazene-1,2-diylbis(2-methylbutanenitrile)
CAS RN: 13472-08-7
Description: single chemical compound
STRUCTURE Formula: C10H16N4
Molecular Weight: 192.2608
SMILES: N#CC(/N=N/C(CC)(C)C#N)(C)CC
Note:


Chemical Name: Disilane, 1,1,2-trichloro-1,2,2-trimethyl-
IUPAC Name: 1,1,2-trichloro-1,2,2-trimethyldisilane
CAS RN: 13528-88-6
Description: single chemical compound
STRUCTURE Formula: C3H9Cl3Si2
Molecular Weight: 207.6336
SMILES: Cl[Si](Cl)(C)[Si](C)(C)Cl
Note:


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