<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4840</id>
  <title>T3D4785</title>
  <common-name>Benzoic acid</common-name>
  <description>Benzoic acid, C6H5COOH, is a colourless crystalline solid and the simplest aromatic carboxylic acid. Benzoic acid occurs naturally free and bound as benzoic acid esters in many plant and animal species. Appreciable amounts have been found in most berries (around 0.05%). Cranberries contain as much as 300-1300 mg free benzoic acid per kg fruit. Benzoic acid is a fungistatic compound that is widely used as a food preservative. It often is conjugated to glycine in the liver and excreted as hippuric acid. Benzoic acid is a byproduct of phenylalanine metabolism in bacteria. It is also produced when gut bacteria process polyphenols (from ingested fruits or beverages).</description>
  <cas>65-85-0</cas>
  <pubchem-id>243</pubchem-id>
  <chemical-formula>C7H6O2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>122.4°C</melting-point>
  <boiling-point>249.2°C</boiling-point>
  <density nil="true"/>
  <solubility>3400 mg/L (at 25°C)</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-11T05:16:29Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:57Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Benzoic acid</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C00180</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>30746</chebi-id>
  <biocyc-id>1-O6-O-DIGALLOYL-BETA-D-GLUCOSE</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB03793</drugbank-id>
  <pdb-id>BEZ</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>OC(=O)C1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C7H6O2</moldb-formula>
  <moldb-inchi>InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)</moldb-inchi>
  <moldb-inchikey>InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">122.1213</moldb-average-mass>
  <moldb-mono-mass type="decimal">122.036779436</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp>1.87</logp>
  <hmdb-id>HMDB01870</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>238</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference>&lt;p&gt;Ludovicus A. L. Kleintjens, Hubertus M. J. Grooten, &amp;#8220;Process for the preparation of benzoic acid.&amp;#8221; U.S. Patent US4539425, issued March, 1932.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
