<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4264</id>
  <title>T3D4210</title>
  <common-name>Benzofuran</common-name>
  <description>Benzofuran is found in alcoholic beverages. Benzofuran is maillard produced present in roasted coffee aroma. Benzofuran is a constituent  of Coix lachryma-jobi (Job's tears) and Gentiana lutea (yellow gentian) Benzofuran is the heterocyclic compound consisting of fused benzene and furan rings. It is the parent of many related compounds with more complex structures. For example, psoralen is a benzofuran derivative that occurs in several plants. Benzofuran has been shown to exhibit anti-microbial function  (A3313).</description>
  <cas>271-89-6</cas>
  <pubchem-id>9223</pubchem-id>
  <chemical-formula>C8H6O</chemical-formula>
  <weight>118.13</weight>
  <appearance nil="true"/>
  <melting-point>&lt; -18°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">2014-08-29T05:53:12Z</created-at>
  <updated-at type="dateTime">2026-05-14T18:05:06Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Benzofuran</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C14512</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>35260</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB04179</drugbank-id>
  <pdb-id>BZF</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>O1C=CC2=C1C=CC=C2</moldb-smiles>
  <moldb-formula>C8H6O</moldb-formula>
  <moldb-inchi>InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H</moldb-inchi>
  <moldb-inchikey>IANQTJSKSUMEQM-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">118.1326</moldb-average-mass>
  <moldb-mono-mass type="decimal">118.041864814</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>2.67</logp>
  <hmdb-id>HMDB32929</hmdb-id>
  <chembl-id>CHEMBL363614</chembl-id>
  <chemspider-id>8868</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>&lt;p&gt;Wilhelm Kaupmann, Klaus-Wolf &lt;span class="caps"&gt;VON&lt;/span&gt; Eickstedt, Salah-Eldin Rahman, &amp;#8220;Amino carbonyl derivatives of benzofurans, processes for their production, and pharmaceutical compositions containing the same 2-phenyl-3-[3-dialkylaminopropanoyl]benzofuran compounds.&amp;#8221; U.S. Patent US4009184, issued October, 1968.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003170</chemdb-id>
  <dsstox-id>DTXSID6020141</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>1-benzofuran</iupac>
  <moldb-polar-surface-area>13.14</moldb-polar-surface-area>
  <moldb-refractivity>34.8991</moldb-refractivity>
  <moldb-polarizability>12.33147517144278</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>0</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-2.9157258827171466</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>2.75</moldb-alogps-logp>
  <moldb-alogps-logs>-2.16</moldb-alogps-logs>
  <moldb-alogps-solubility>8.15e-01 g/l</moldb-alogps-solubility>
</compound>
