SODIUM BENZOATE (CHEM007489)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:26:14 UTC
Update Date2016-11-09 01:09:56 UTC
Accession NumberCHEM007489
Identification
Common NameSODIUM BENZOATE
ClassSmall Molecule
DescriptionAn organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Benzoic acid, sodium saltChEBI
e211ChEBI
Benzoate, sodium saltGenerator
Sodium benzoic acidGenerator
Benzoate, sodiumMeSH
Chemical FormulaC7H5NaO2
Average Molecular Mass144.103 g/mol
Monoisotopic Mass144.019 g/mol
CAS Registry Number532-32-1
IUPAC Namesodium benzoate
Traditional Namesodium benzoate
SMILES[Na+].[O-]C(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
InChI KeyWXMKPNITSTVMEF-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility12.2 g/LALOGPS
logP1.29ALOGPS
logP1.63ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.15 m³·mol⁻¹ChemAxon
Polarizability11.53 ųChemAxon
Number of Rings1ChemAxon
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, Negativesplash10-0006-0900000000-624a6d93d084037dbdabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-4f00a4c570cc1bf9fe5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6900000000-417b98beba21fd729318Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-1fcdc8d07f904bd78ceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k92-0900000000-6543f3b975082d6ffd4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114i-9500000000-2487b974c7573f5afd48Spectrum
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 IDDBSALT001289
HMDB IDHMDB0303720
FooDB IDFDB019869
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSodium_benzoate
Chemspider ID10305
ChEBI ID113455
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=25377186
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25582668
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26585641
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26706697
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26749113
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26870932
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26875563
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26907495
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26951541
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26989415
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=27000017