<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:26:14 UTC</creation_date>
  <update_date>2026-04-17 17:34:26 UTC</update_date>
  <accession/>
  <common_name>SODIUM BENZOATE</common_name>
  <class>SmallMolecule</class>
  <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.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Benzoic acid, sodium salt</synonym>
  </synonyms>
  <chemical_formula>C7H5NaO2</chemical_formula>
  <average_molecular_weight>144.1032</average_molecular_weight>
  <monisotopic_moleculate_weight>144.018724079</monisotopic_moleculate_weight>
  <iupac_name>sodium benzoate</iupac_name>
  <traditional_iupac>sodium benzoate</traditional_iupac>
  <cas_registry_number>532-32-1</cas_registry_number>
  <smiles>[Na+].[O-]C(=O)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1</inchi>
  <inchikey>WXMKPNITSTVMEF-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzoic acids and derivatives</sub_class>
    <direct_parent>Benzoic acids</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acid salts</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzoic acid</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid salt</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.22e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.08</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>sodium benzoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>144.1032</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>144.018724079</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Na+].[O-]C(=O)C1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H5NaO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WXMKPNITSTVMEF-UHFFFAOYSA-M</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>40.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>44.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bd0054930&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>517055</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
