Acetic acid, 2-mercapto-, sodium salt (1:1) (CHEM012048)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:48:57 UTC
Update Date2016-11-09 01:14:30 UTC
Accession NumberCHEM012048
Identification
Common NameAcetic acid, 2-mercapto-, sodium salt (1:1)
ClassSmall Molecule
DescriptionAn organic sodium salt having thioglycolate(1-) as the counterion.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Mercaptoacetic acid, sodium saltChEBI
Sodium 2-mercatoethanoateChEBI
Sodium 2-sulfanylacetateChEBI
Sodium mercaptoacetateChEBI
Sodium thioglycollateChEBI
Thioglycolate sodiumChEBI
Thioglycollic acid, sodium saltChEBI
Mercaptoacetate, sodium saltGenerator
Sodium 2-mercatoethanoic acidGenerator
Sodium 2-sulfanylacetic acidGenerator
Sodium 2-sulphanylacetateGenerator
Sodium 2-sulphanylacetic acidGenerator
Sodium mercaptoacetic acidGenerator
Sodium thioglycollic acidGenerator
Thioglycolic acid sodiumGenerator
Thioglycollate, sodium saltGenerator
Sodium thioglycolic acidGenerator
Sodium;2-sulfanylacetic acidGenerator
Sodium;2-sulphanylacetateGenerator
Sodium;2-sulphanylacetic acidGenerator
2-MercaptoacetateMeSH
2-Mercaptoacetate, bismuth (3+), sodium salt (3:1:3)MeSH
2-Mercaptoacetate, calcium salt (1:1)MeSH
2-Mercaptoacetate, calcium salt (2:1)MeSH
2-Mercaptoacetate, calcium salt (2:1) salt, trihydrateMeSH
2-Mercaptoacetate, monoammonium saltMeSH
2-Mercaptoacetate, monopotassium saltMeSH
2-Mercaptoacetate, monosodium saltMeSH
2-Thioglycolic acidMeSH
Ammonium thioglycolateMeSH
Calcium thioglycolateMeSH
Mercaptoacetic acidMeSH
Sodium thioglycolateMeSH
Thioglycolic acidMeSH
Chemical FormulaC2H3NaO2S
Average Molecular Mass114.090 g/mol
Monoisotopic Mass113.975 g/mol
CAS Registry Number367-51-1
IUPAC Namesodium 2-sulfanylacetate
Traditional Namesodium thioglycolate
SMILES[Na+].[O-]C(=O)CS
InChI IdentifierInChI=1S/C2H4O2S.Na/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1
InChI KeyGNBVPFITFYNRCN-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct Parentalpha-Mercaptocarboxylic acids
Alternative Parents
Substituents
  • 2-mercaptocarboxylic acid
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility34.9 g/LALOGPS
logP0.66ALOGPS
logP0.0032ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.31 m³·mol⁻¹ChemAxon
Polarizability7.76 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9800000000-30e4ec87bf32f96aa54bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-9500000000-f02841278f11b8948784Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-9000000000-99513d52a9416c0ebb49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-8e5a81b7da86b35a050bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-04e130883fe27f3d66e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03kc-9500000000-94033b302274cfa7efdaSpectrum
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 LinkThioglycolic acid
Chemspider IDNot Available
ChEBI ID86481
PubChem Compound ID9710
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available