Computational Toxicology Research Program

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Chemical Name: 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-
IUPAC Name: 3,7,11,15-Tetramethylhexadec-1-en-3-ol
CAS RN: 505-32-8
Description: single chemical compound
STRUCTURE Formula: C20H40O
Molecular Weight: 296.531
SMILES: CC(C)CCC[CH](C)CCC[CH](C)CCC[C](C)(O)C=C
Note:

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Chemical Name: Carbonic acid, barium salt (1:1)
IUPAC Name: barium carbonate
CAS RN: 513-77-9
Description: single chemical compound
STRUCTURE Formula: CBaO3
Molecular Weight: 197.3359
SMILES: O=C([O-])[O-].[Ba+2]
Note: parent [463-79-6]

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Chemical Name: Formic acid, ammonium salt
IUPAC Name: ammonium formate
CAS RN: 540-69-2
Description: single chemical compound
STRUCTURE Formula: CH5NO2
Molecular Weight: 63.0559
SMILES: O=C[O-].[NH4+]
Note: parent [64-18-6]

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Chemical Name: Thiocyanic acid, sodium salt
IUPAC Name: sodium thiocyanate
CAS RN: 540-72-7
Description: single chemical compound
STRUCTURE Formula: CNNaS
Molecular Weight: 81.0722
SMILES: C([S-])#N.[Na+]
Note: parent [463-56-9]

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Chemical Name: Formic acid, potassium salt
IUPAC Name: potassium formate
CAS RN: 590-29-4
Description: single chemical compound
STRUCTURE Formula: CHKO2
Molecular Weight: 84.1157
SMILES: O=C[O-].[K+]
Note: parent [64-18-6]

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Chemical Name: Methanol, potassium salt
IUPAC Name: potassium methanolate
CAS RN: 865-33-8
Description: single chemical compound
STRUCTURE Formula: CH3KO
Molecular Weight: 70.1322
SMILES: [O-]C.[K+]
Note: parent [67-56-1]

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Chemical Name: Stannane, dioctyloxo-
IUPAC Name: dioctyl(oxo)stannane
CAS RN: 870-08-6
Description: single chemical compound
STRUCTURE Formula: C16H34OSn
Molecular Weight: 361.1506
SMILES: O=[Sn](CCCCCCCC)CCCCCCCC
Note:

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Chemical Name: 2-Propenoic acid, 2-methyl-, 2-hydroxypropyl ester
IUPAC Name: 2-hydroxypropyl 2-methylacrylate
CAS RN: 923-26-2
Description: single chemical compound
STRUCTURE Formula: C7H12O3
Molecular Weight: 144.1684
SMILES: O=C(OCC(O)C)C(C)=C
Note:

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Chemical Name: Octadecanoic acid, lead(2+) salt
IUPAC Name: lead(2+) dioctadecanoate
CAS RN: 1072-35-1
Description: single chemical compound
STRUCTURE Formula: C36H70O4Pb
Molecular Weight: 774.1386
SMILES: O=C([O-])CCCCCCCCCCCCCCCCC.O=C([O-])CCCCCCCCCCCCCCCCC.[PbH+2]
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Chemical Name: Calcium oxide (CaO)
IUPAC Name: calcium oxide
CAS RN: 1305-78-8
Description: single chemical compound
STRUCTURE Formula: CaO
Molecular Weight: 56.0774
SMILES: [Ca]=O
Note:

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Chemical Name: Iron oxide (Fe2O3)
IUPAC Name: iron (III) oxide
CAS RN: 1309-37-1
Description: single chemical compound
STRUCTURE Formula: Fe2O3
Molecular Weight: 159.6882
SMILES: [Fe]12O[Fe](O2)O1
Note:

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Chemical Name: Potassium hydroxide (K(OH))
IUPAC Name: potassium hydroxide
CAS RN: 1310-58-3
Description: single chemical compound
STRUCTURE Formula: HKO
Molecular Weight: 56.1056
SMILES: [K+].[OH-]
Note:

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Chemical Name: Sodium hydroxide (Na(OH))
IUPAC Name: sodium hydroxide
CAS RN: 1310-73-2
Description: single chemical compound
STRUCTURE Formula: HNaO
Molecular Weight: 39.9971
SMILES: [OH-].[Na+]
Note:

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