<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4634</id>
  <title>T3D4580</title>
  <common-name>1,3-Benzenediol</common-name>
  <description>1,3-Benzenediol is found in alcoholic beverages. 1,3-Benzenediol is present in roasted barley, cane molasses, coffee, beer and wine. 1,3-Benzenediol is a flavouring ingredient1,3-Benzenediol belongs to the family of Resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.</description>
  <cas>108-46-3</cas>
  <pubchem-id>5054</pubchem-id>
  <chemical-formula>C6H6O2</chemical-formula>
  <weight>110.11</weight>
  <appearance>White powder.</appearance>
  <melting-point>111 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>717 mg/mL 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>3, not classifiable as to its carcinogenicity to humans. (L135)</carcinogenicity>
  <use-source>1,3-Benzenediol is found in alcoholic beverages.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-05T17:10:29Z</created-at>
  <updated-at type="dateTime">2026-05-14T19:06:53Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>1,3-Benzenediol</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C01751</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>27810</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB11085</drugbank-id>
  <pdb-id>RCO</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>OC1=CC(O)=CC=C1</moldb-smiles>
  <moldb-formula>C6H6O2</moldb-formula>
  <moldb-inchi>InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H</moldb-inchi>
  <moldb-inchikey>GHMLBKRAJCXXBS-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">110.1106</moldb-average-mass>
  <moldb-mono-mass type="decimal">110.036779436</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>0.8</logp>
  <hmdb-id>HMDB32037</hmdb-id>
  <chembl-id>CHEMBL24147</chembl-id>
  <chemspider-id>4878</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 nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003540</chemdb-id>
  <dsstox-id>DTXSID2021238</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>benzene-1,3-diol</iupac>
  <moldb-polar-surface-area>40.46</moldb-polar-surface-area>
  <moldb-refractivity>30.019799999999996</moldb-refractivity>
  <moldb-polarizability>10.74786583441956</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>9.26428499493661</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-5.663505847935281</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>0.70</moldb-alogps-logp>
  <moldb-alogps-logs>-0.13</moldb-alogps-logs>
  <moldb-alogps-solubility>8.23e+01 g/l</moldb-alogps-solubility>
</compound>
