<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4275</id>
  <title>T3D4221</title>
  <common-name>Dibenzo(a,i)pyrene</common-name>
  <description>Dibenzo(a,i)pyrene belongs to the family of Benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. It is an environmental polycyclic aromatic hydrocarbon, is the most potent carcinogen ever tested in mouse skin and rat mammary gland.</description>
  <cas>189-55-9</cas>
  <pubchem-id>9106</pubchem-id>
  <chemical-formula>C24H14</chemical-formula>
  <weight>302.4</weight>
  <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>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">2014-08-29T05:54:10Z</created-at>
  <updated-at type="dateTime">2026-04-17T15:55:49Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19223</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>C1=CC=C2C(=C1)C=C1C=CC3=CC4=CC=CC=C4C4=C3C1=C2C=C4</moldb-smiles>
  <moldb-formula>C24H14</moldb-formula>
  <moldb-inchi>InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H</moldb-inchi>
  <moldb-inchikey>TUGYIJVAYAHHHM-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">302.368</moldb-average-mass>
  <moldb-mono-mass type="decimal">302.109550448</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB60116</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>8752</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>CHEM003181</chemdb-id>
  <dsstox-id>DTXSID9059751</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>0.0</moldb-polar-surface-area>
  <moldb-refractivity>99.62299999999996</moldb-refractivity>
  <moldb-polarizability>35.479539235307485</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 nil="true"/>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>6</moldb-number-of-rings>
  <moldb-alogps-logp>7.49</moldb-alogps-logp>
  <moldb-alogps-logs>-8.93</moldb-alogps-logs>
  <moldb-alogps-solubility>3.53e-07 g/l</moldb-alogps-solubility>
</compound>
