<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4934</id>
  <title>T3D4879</title>
  <common-name>Eugenol</common-name>
  <description>Eugenol is an allyl chain-substituted guaiacol, i.e. 2-methoxy-4-(2-propenyl)phenol. Eugenol is a member of the allylbenzene class of chemical compounds. It is a clear to pale yellow oily liquid extracted from certain essential oils especially from clove oil, nutmeg, cinnamon, and bay leaf. It is slightly soluble in water and soluble in organic solvents. It has a pleasant, spicy, clove-like odor. Eugenol is used in perfumeries, flavorings, essential oils and in medicine as a local antiseptic and anaesthetic. It was used in the production of isoeugenol for the manufacture of vanillin, though most vanillin is now produced from petrochemicals or from by-products of paper manufacture (Wikipedia).</description>
  <cas>97-53-0</cas>
  <pubchem-id>3314</pubchem-id>
  <chemical-formula>C10H12O2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>-7.5°C (18.5°F)</melting-point>
  <boiling-point>253.2°C (487.8°F)</boiling-point>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>3, not classifiable as to its carcinogenicity to humans. (L135)</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:20:33Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:58Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Eugenol</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C10453</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>4917</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id>D005054</ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id>EOL</pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>COC1=C(O)C=CC(CC=C)=C1</moldb-smiles>
  <moldb-formula>C10H12O2</moldb-formula>
  <moldb-inchi>InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3</moldb-inchi>
  <moldb-inchikey>InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">164.2011</moldb-average-mass>
  <moldb-mono-mass type="decimal">164.083729628</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB05809</hmdb-id>
  <chembl-id>CHEMBL42710</chembl-id>
  <chemspider-id>13876103</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>Ogiso, Akira; Kobayashi, Shinsaku.  a-Vinylbenzylalcohol derivatives.    Jpn. Kokai Tokkyo Koho  (1974),     6 pp.  CODEN: JKXXAF  JP  49036644  19740405  Showa.   CAN 82:16534  AN 1975:16534  </synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
