Sodium aurothiomalate hydrate (CHEM020202)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:54:55 UTC
Update Date2016-11-09 01:16:09 UTC
Accession NumberCHEM020202
Identification
Common NameSodium aurothiomalate hydrate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Gold(1+) ion disodium 2-sulfanidylbutanedioic acid hydric acidGenerator
Gold(1+) ion disodium 2-sulphanidylbutanedioate hydrateGenerator
Gold(1+) ion disodium 2-sulphanidylbutanedioic acid hydric acidGenerator
Chemical FormulaC4H5AuNa2O5S
Average Molecular Mass408.090 g/mol
Monoisotopic Mass407.932 g/mol
CAS Registry Number39377-38-3
IUPAC Namegold(1+) ion disodium 2-sulfanidylbutanedioate hydrate
Traditional Namegold(1+) ion disodium thiomalate(3-) hydrate
SMILESO.[Na+].[Na+].[Au+].[O-]C(=O)CC([S-])C([O-])=O
InChI IdentifierInChI=1S/C4H6O4S.Au.2Na.H2O/c5-3(6)1-2(9)4(7)8;;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;;1H2/q;3*+1;/p-3
InChI KeyYLQOAPBVYJCTPW-UHFFFAOYSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentThia fatty acids
Alternative Parents
Substituents
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic transition metal salt
  • Organic alkali metal salt
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic salt
  • Organic sodium salt
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility41.8 g/LALOGPS
logP-0.62ALOGPS
logP-0.07ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.42 m³·mol⁻¹ChemAxon
Polarizability11.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID71443
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available