<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4688</id>
  <title>T3D4634</title>
  <common-name>2-Methylhydroquinone</common-name>
  <description>2-Methylhydroquinone is a component of cigarette smoke. Methyl-substituted dihydroxybenzenes such as 2-methylhydroquinone were found to exhibit a higher cytotoxicity to mouse embryo BALB/c 3T3 cells as compared to the non-methylated parent compounds in cigarette smoke (T328). 2-Methylhydroquinone is a metabolite of toluene and was suspected in an 1999 study to contribute to the carcinogenic effects of toluene exposure (A7875). No component of this product present at levels greater than or equal to 0.1% is identified as probable, possible or confirmed human carcinogen by IARC. (MSDS)</description>
  <cas>95-71-6</cas>
  <pubchem-id>7253</pubchem-id>
  <chemical-formula>C7H8O2</chemical-formula>
  <weight>124.14</weight>
  <appearance>White powder.</appearance>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <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>Not listed by IARC.</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">2014-09-08T02:38:51Z</created-at>
  <updated-at type="dateTime">2026-04-17T19:47:18Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <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>CC1=CC(O)=CC=C1O</moldb-smiles>
  <moldb-formula>C7H8O2</moldb-formula>
  <moldb-inchi>InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3</moldb-inchi>
  <moldb-inchikey>CNHDIAIOKMXOLK-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">124.1372</moldb-average-mass>
  <moldb-mono-mass type="decimal">124.0524295</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL450917</chembl-id>
  <chemspider-id>6983</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>CHEM003594</chemdb-id>
  <dsstox-id>DTXSID4020876</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac nil="true"/>
  <moldb-polar-surface-area>40.46</moldb-polar-surface-area>
  <moldb-refractivity>35.061</moldb-refractivity>
  <moldb-polarizability>12.784813540911225</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>9.908849218937135</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-5.873308328260053</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>0.98</moldb-alogps-logp>
  <moldb-alogps-logs>-0.42</moldb-alogps-logs>
  <moldb-alogps-solubility>4.69e+01 g/l</moldb-alogps-solubility>
</compound>
