<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4177</id>
  <title>T3D4123</title>
  <common-name>Urushiol III</common-name>
  <description>Urushiol is an oily organic allergen found in plants of the family Anacardiaceae, especially Toxicodendron spp.(e.g., poison oak, poison ivy, poison sumac) and also in mangos. In sensitive individuals, urushiol can cause an allergic skin rash on contact, known as urushiol-induced contact dermatitis. The name comes from the Japanese word for the tree Toxicodendron vernicifluum</description>
  <cas>492-91-1</cas>
  <pubchem-id>5281862</pubchem-id>
  <chemical-formula>C21H32O2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Urushiol is an oily organic allergen found in plants of the family Anacardiaceae, especially Toxicodendron spp.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:21:27Z</created-at>
  <updated-at type="dateTime">2026-05-21T01:37:32Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C10839</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <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>[H]\C(CCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC1=C(O)C(O)=CC=C1</moldb-smiles>
  <moldb-formula>C21H32O2</moldb-formula>
  <moldb-inchi>InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+</moldb-inchi>
  <moldb-inchikey>RMTXUPIIESNLPW-AOSYACOCSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">316.4776</moldb-average-mass>
  <moldb-mono-mass type="decimal">316.240230268</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4445156</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>CHEM003083</chemdb-id>
  <dsstox-id>DTXSID701262103</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00094546</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>40.46</moldb-polar-surface-area>
  <moldb-refractivity>101.70819999999999</moldb-refractivity>
  <moldb-polarizability>39.047678040696255</moldb-polarizability>
  <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>9.548682588012245</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-6.279935694327706</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>7.70</moldb-alogps-logp>
  <moldb-alogps-logs>-5.68</moldb-alogps-logs>
  <moldb-alogps-solubility>6.60e-04 g/l</moldb-alogps-solubility>
</compound>
