<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4036</id>
  <title>T3D3982</title>
  <common-name>2,5-Dimethylfuran</common-name>
  <description>2,5-Dimethylfuran is a maillard product 2,5-Dimethylfuran has been identified as one of the components of cigar smoke with low cilatoxicity (ability to adversely affect the cilia in the respiratory tract that are responsible for removing foreign particles). Its blood concentration can be used as a biomarker for smoking. 2,5-Dimethylfuran, together with 2,5-hexanedione and 4,5-dihydroxy-2-hexanone, is one of the main metabolites of hexane in humans, which play a role in the mechanism for the neurotoxicity of hexane. A derivative of furan, 2,5-dimethylfuran is a heterocyclic compound of the formula C6H8O. While it may be abbreviated DMF, it should not be confused with dimethylformamide. Recent advances have increased its attractiveness as a biofuel.</description>
  <cas>625-86-5</cas>
  <pubchem-id>12266</pubchem-id>
  <chemical-formula>C6H8O</chemical-formula>
  <weight nil="true"/>
  <appearance nil="true"/>
  <melting-point>-63°C</melting-point>
  <boiling-point>92-94°C</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>2,5-Dimethylfuran plays a role in the mechanism for the neurotoxicity of hexane in humans. Together with hexane-2,5-dione and 4,5-dihydroxy-2-hexanone, it is one of the main metabolites of hexane. (Wikipedia)</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Its blood concentration can be used as a biomarker for smoking. While it may be abbreviated DMF, it should not be confused with dimethylformamide.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T04:48:34Z</created-at>
  <updated-at type="dateTime">2026-04-03T10:33:41Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>2,5-Dimethylfuran</wikipedia>
  <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=C(C)O1</moldb-smiles>
  <moldb-formula>C6H8O</moldb-formula>
  <moldb-inchi>InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3</moldb-inchi>
  <moldb-inchikey>GSNUFIFRDBKVIE-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">96.1271</moldb-average-mass>
  <moldb-mono-mass type="decimal">96.057514878</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>2.24</logp>
  <hmdb-id>HMDB33182</hmdb-id>
  <chembl-id>CHEMBL1416448</chembl-id>
  <chemspider-id>11763</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>CHEM002942</chemdb-id>
  <dsstox-id>DTXSID7022093</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00022555</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>13.14</moldb-polar-surface-area>
  <moldb-refractivity>28.870800000000003</moldb-refractivity>
  <moldb-polarizability>11.08581108665272</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>-2.737097440646146</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>2.17</moldb-alogps-logp>
  <moldb-alogps-logs>-1.10</moldb-alogps-logs>
  <moldb-alogps-solubility>7.55e+00 g/l</moldb-alogps-solubility>
</compound>
