Computational Toxicology Research Program

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Chemical Name: Silicic acid, potassium salt
IUPAC Name: potassium hydroxy(oxo)silanolate
CAS RN: 1312-76-1
Description: single chemical compound
STRUCTURE Formula: HKO3Si
Molecular Weight: 116.1899
SMILES: O=[Si](O)[O-].[K+]
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Chemical Name: Sodium sulfide (Na2S)
IUPAC Name: disodium sulfide
CAS RN: 1313-82-2
Description: single chemical compound
STRUCTURE Formula: Na2S
Molecular Weight: 78.0445
SMILES: [Na]S[Na]
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Chemical Name: Lead oxide (Pb3O4)
IUPAC Name: lead (II,III) oxide
CAS RN: 1314-41-6
Description: single chemical compound
STRUCTURE Formula: O4Pb3
Molecular Weight: 685.5976
SMILES: [Pb]1(O2)O[Pb]O[Pb]2O1
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Chemical Name: Lead oxide (PbO)
IUPAC Name: lead(II)oxide
CAS RN: 1317-36-8
Description: single chemical compound
STRUCTURE Formula: OPb
Molecular Weight: 223.1994
SMILES: O=[Pb]
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Chemical Name: Iron oxide (Fe3O4)
IUPAC Name: iron(II,III) oxide
CAS RN: 1317-61-9
Description: single chemical compound
STRUCTURE Formula: Fe3O4
Molecular Weight: 231.5326
SMILES: [Fe]12O[Fe](O[Fe]O2)O1
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Chemical Name: Zeolites
IUPAC Name:
CAS RN: 1318-02-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Lead, bis[carbonato(2-)]dihydroxytri-
IUPAC Name: trilead bis(carbonate) dihydroxide
CAS RN: 1319-46-6
Description: single chemical compound
STRUCTURE Formula: C2H2O8Pb3
Molecular Weight: 775.6325
SMILES: O=C([O-])[O-].O=C([O-])[O-].[Pb+2].[Pb+2].[Pb+2].[OH-].[OH-]
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Chemical Name: Benzenesulfonic acid, decyl-, sodium salt
IUPAC Name: sodium 4-(1-ethyloctyl)benzenesulfonate
CAS RN: 1322-98-1
Description: mixture or formulation
STRUCTURE Formula: C16H25NaO3S
Molecular Weight: 320.4227
SMILES: O=S(C1=CC=C(C(CCCCCCC)CC)C=C1)([O-])=O.[Na+]
Note: mixture benzenesulfonate salts with the decyl chain attached at the 2-,3-,or 4- position; structure shown 3-

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Chemical Name: Hydrogen
IUPAC Name: hydrogen
CAS RN: 1333-74-0
Description: single chemical compound
STRUCTURE Formula: H2
Molecular Weight: 2.0159
SMILES: [HH]
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Chemical Name: Ammonium hydroxide ((NH4)(OH))
IUPAC Name: ammonium hydroxide
CAS RN: 1336-21-6
Description: single chemical compound
STRUCTURE Formula: H5NO
Molecular Weight: 35.0458
SMILES: [N+].[O-]
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Chemical Name: Ammonium fluoride ((NH4)(HF2))
IUPAC Name: ammonium fluoride hydrofluoride
CAS RN: 1341-49-7
Description: single chemical compound
STRUCTURE Formula: H5F2N
Molecular Weight: 57.0432
SMILES: F.[NH4+].[F-]
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