<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4255</id>
  <title>T3D4201</title>
  <common-name>Caffeic acid</common-name>
  <description>Caffeic acid is a polyphenol present in normal human urine positively correlated to coffee consumption and influenced by the dietary intake of diverse types of food.  (A3305).</description>
  <cas>331-39-5</cas>
  <pubchem-id>1549111</pubchem-id>
  <chemical-formula>C9H8O4</chemical-formula>
  <weight>180.16</weight>
  <appearance>White powder.</appearance>
  <melting-point>225°C</melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></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>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source>This is a toxic chemical found in cigarettes or generated by tobacco combustion.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:52:27Z</created-at>
  <updated-at type="dateTime">2026-04-17T16:50:29Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Caffeic_acid</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C01481</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>17395</chebi-id>
  <biocyc-id>CAFFEATE</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB01880</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>OC(=O)\C=C/C1=CC=C(O)C(O)=C1</moldb-smiles>
  <moldb-formula>C9H8O4</moldb-formula>
  <moldb-inchi>InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-</moldb-inchi>
  <moldb-inchikey>QAIPRVGONGVQAS-RQOWECAXSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">180.1574</moldb-average-mass>
  <moldb-mono-mass type="decimal">180.042258744</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>1.15</logp>
  <hmdb-id>HMDB01964</hmdb-id>
  <chembl-id>CHEMBL1320034</chembl-id>
  <chemspider-id>1266077</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003161</chemdb-id>
  <dsstox-id>DTXSID5020231</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00010313</susdat-id>
  <iupac>(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid</iupac>
</compound>
