SODIUM BENZOATE (CED0002038)

Record Information
Version1.0
Creation Date2016-05-19 02:26:14 UTC
Update Date2026-04-17 17:34:26 UTC
Accession NumberCHEM007489
Identification
Common NameSODIUM BENZOATE
ClassSmall Molecule
Description
Sodium benzoate is an organic compound with the formula C7H5NaO2 and an average molecular weight of 144.10 g/mol. SODIUM BENZOATE belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound serves a wide array of industrial roles and uses, including as a preservative, corrosion inhibitor, biocide, deodorizer, fragrance, dye, surfactant, and pH regulating agent. It is utilized as a food preservative, a pharmaceutical, a flavouring and nutrient, and as processing aids not otherwise specified. In industrial contexts, it acts as a crystal growth modifier (nucleating agent) and as an antioxidant (PMC12158065, PMC2921812). Biologically, it functions as an antioxidant (PMC12158065, PMC2921812) and an antibacterial agent (PMC2475528). Regarding health effects, sodium benzoate is a treatment for schizophrenia and has a therapeutic effect on depression (PMC5383965). Sodium benzoate is found in or released from 19 recorded sources. These include household cleaning and consumer products such as soap dispensers, tobacco pipes, ash trays, and other smoking requisites or pipe accessories. In electrical and electronic equipment, it is associated with antennas, communication cables or conductors, power cables, adjustable resistors, and cores yokes or armatures. Within food, food processing and cookware, it is used in the preparation of vinegar, wort, and wine or sparkling wine, as well as the treatment of hops and processing of meats. It is also found in building and construction materials, specifically roofs and fencing. Additionally, the compound is used in plastics, including polypropylene, polyethylene terephthalate, low-density polyethylene, and high-density polyethylene.
Contaminant TypeNot Available
Chemical Structure
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
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-1fcdc8d07f904bd78ceaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0k92-0900000000-6543f3b975082d6ffd4cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-114i-9500000000-2487b974c7573f5afd48Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-624a6d93d084037dbdabNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-4f00a4c570cc1bf9fe5cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-6900000000-417b98beba21fd729318Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2120.0Log mg/kg[1200:3800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
schizophreniais_treatment_forNot AvailablePMC5383965
depressionhas_therapeutic_effect_onNot AvailablePMC5383965
panic disorderhas_therapeutic_effect_onNot AvailablePMC5383965
Exposure Sources
Source IDSourceSectorReference
496FencingBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
554Ash TraysHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
568Tobacco Product Moisture ControlHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
635ButtonsTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)3.50322
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)1.08989
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)53.171
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)7.39568
Click to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)0.233548
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)103.384
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)89.3709
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)83.9215
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)1.08989
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)196.725
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)246.704
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)164.106
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)58.4648
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)200.773
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)903.752
D-amino-acid oxidase structureClick to view 3D structureD-amino-acid oxidaseP14920HumansPredicted (SEA)4.7488
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)86.8797
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)125.026
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)99.1021
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)51.6919
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)263.52
Click to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)41.6493
Click to view 3D structureS-sulfocysteine synthaseQ79FV4Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)24.8339
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)55.4286
Polymerase acidic protein structureClick to view 3D structurePolymerase acidic proteinP03433Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)Predicted (SEA)0.622794
Concentrations
Not Available
External Links
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