Computational Toxicology Research Program

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Chemical Name: Silicic acid, aluminum sodium salt
IUPAC Name: Sodium aluminum silicate
CAS RN: 1344-00-9
Description: single chemical compound
STRUCTURE Formula: AlNaO6Si2
Molecular Weight: 202.1387
SMILES: O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Na+]
Note:

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Chemical Name: Silicic acid, sodium salt
IUPAC Name: sodium hydroxy(oxo)silanolate
CAS RN: 1344-09-8
Description: single chemical compound
STRUCTURE Formula: HNaO3Si
Molecular Weight: 100.0814
SMILES: O=[Si](O)[O-].[Na+]
Note:

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Chemical Name: Silicic acid, calcium salt
IUPAC Name: calcium silicate
CAS RN: 1344-95-2
Description: single chemical compound
STRUCTURE Formula: CaO3Si
Molecular Weight: 116.1617
SMILES: O=[Si]([O-])[O-].[Ca+2]
Note:

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Chemical Name: 1,3-Benzenedimethanamine
IUPAC Name: 1,3-phenylenedimethanamine
CAS RN: 1477-55-0
Description: single chemical compound
STRUCTURE Formula: C8H12N2
Molecular Weight: 136.1943
SMILES: NCC1=CC=CC(CN)=C1
Note:

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Chemical Name: Cyclohexanol, 5-methyl-2-(1-methylethyl)-
IUPAC Name: 5-methyl-2-(1-methylethyl)cyclohexanol
CAS RN: 1490-04-6
Description: single chemical compound
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2674
SMILES: OC(CC(C1)C)C(C1)C(C)C
Note: mixture of stereoisomers, structure shown without stereochem

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Chemical Name: Carbonic acid, strontium salt (1:1)
IUPAC Name: strontium carbonate
CAS RN: 1633-05-2
Description: single chemical compound
STRUCTURE Formula: CO3Sr
Molecular Weight: 147.6289
SMILES: O=C([O-])[O-].[Sr+2]
Note:

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Chemical Name: 2-Propenoic acid, 1,1-dimethylethyl ester
IUPAC Name: tert-butyl acrylate
CAS RN: 1663-39-4
Description: single chemical compound
STRUCTURE Formula: C7H12O2
Molecular Weight: 128.169
SMILES: O=C(OC(C)(C)C)C=C
Note:

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Chemical Name: Thiocyanic acid, ammonium salt
IUPAC Name: ammonium thiocyanate
CAS RN: 1762-95-4
Description: single chemical compound
STRUCTURE Formula: CH4N2S
Molecular Weight: 76.1209
SMILES: N#C[S-].[NH4+]
Note: parent [463-56-9]

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Chemical Name: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-
IUPAC Name: (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanol
CAS RN: 2216-51-5
Description: single chemical compound
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2652
SMILES: C1[C@H](C[C@H]([C@@H](C1)C(C)C)O)C
Note: stereochem

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Chemical Name: 4-Piperidinol, 2,2,6,6-tetramethyl-
IUPAC Name: 2,2,6,6-tetramethylpiperidin-4-ol
CAS RN: 2403-88-5
Description: single chemical compound
STRUCTURE Formula: C9H19NO
Molecular Weight: 157.2533
SMILES: OC1CC(C)(C)NC(C)(C)C1
Note:

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Chemical Name: Sulfur fluoride (SF6), (OC-6-11)-
IUPAC Name: hexafluoro-l6-sulfane
CAS RN: 2551-62-4
Description: single chemical compound
STRUCTURE Formula: F6S
Molecular Weight: 146.0554
SMILES: FS(F)(F)(F)(F)F
Note:

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Chemical Name: Stannane, chlorotrioctyl-
IUPAC Name: chloro(trioctyl)stannane
CAS RN: 2587-76-0
Description: single chemical compound
STRUCTURE Formula: C24H51ClSn
Molecular Weight: 493.8247
SMILES: Cl[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC
Note:

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Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, trisodium salt
IUPAC Name: trisodium [1-hydroxy-1-(hydroxyphosphinato)ethyl]phosphonate
CAS RN: 2666-14-0
Description: single chemical compound
STRUCTURE Formula: C2H5Na3O7P2
Molecular Weight: 271.9737
SMILES: O=P([O-])(C(O)(C)P([O-])([O-])=O)O.[Na+].[Na+].[Na+]
Note: parent [2809-21-4]

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Chemical Name: Stannane, trichlorooctyl-
IUPAC Name: trichloro(octyl)stannane
CAS RN: 3091-25-6
Description: single chemical compound
STRUCTURE Formula: C8H17Cl3Sn
Molecular Weight: 338.2896
SMILES: Cl[Sn](Cl)(CCCCCCCC)Cl
Note:

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