Sodium 2-hydroxypropanoate (CHEM015736)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 05:01:12 UTC
Update Date2016-11-09 01:15:16 UTC
Accession NumberCHEM015736
Identification
Common NameSodium 2-hydroxypropanoate
ClassSmall Molecule
DescriptionAn organic sodium salt having lactate as the counterion.
Contaminant Sources
  • OECD HPV Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxypropanoic acid, monosodium saltChEBI
e325ChEBI
Lactic acid sodium saltChEBI
Lactic acid, monosodium saltChEBI
Mediject LChEBI
Monosodium 2-hydroxypropanoateChEBI
Monosodium lactateChEBI
Sodium alpha-hydroxypropionateChEBI
2-Hydroxypropanoate, monosodium saltGenerator
Lactate sodium saltGenerator
Lactate, monosodium saltGenerator
Monosodium 2-hydroxypropanoic acidGenerator
Monosodium lactic acidGenerator
Sodium a-hydroxypropionateGenerator
Sodium a-hydroxypropionic acidGenerator
Sodium alpha-hydroxypropionic acidGenerator
Sodium α-hydroxypropionateGenerator
Sodium α-hydroxypropionic acidGenerator
Sodium lactic acidGenerator
Chemical FormulaC3H5NaO3
Average Molecular Mass112.060 g/mol
Monoisotopic Mass112.014 g/mol
CAS Registry Number312-85-6
IUPAC Namesodium 2-hydroxypropanoate
Traditional Namesodium lactate
SMILES[Na+].CC(O)C([O-])=O
InChI IdentifierInChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1
InChI KeyNGSFWBMYFKHRBD-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid salts
Alternative Parents
Substituents
  • Secondary alcohol
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organic zwitterion
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Solubility851 g/LALOGPS
logP-0.61ALOGPS
logP-0.47ChemAxon
logS0.88ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.68 m³·mol⁻¹ChemAxon
Polarizability7.65 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, Positivesplash10-03ka-9400000000-77ca91f3e66942cc303bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-8adc82e836e32f7c8421Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-eb935febdf594961d781Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-9600000000-c0b94688a9cb54c26b2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-9500000000-65a722c8324eaa710534Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-69b267c1c4089d08c9d4Spectrum
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 IDDBSALT001765
HMDB IDHMDB0304825
FooDB IDFDB000880
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSodium_lactate
Chemspider ID6049
ChEBI ID75228
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22582309
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22632477
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22914798
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23397646
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23523745
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23749153
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23914532