<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4274</id>
  <title>T3D4220</title>
  <common-name>Dibenzo(a,e)pyrene</common-name>
  <description>Dibenzo(a,e)pyrene is one of Polycyclic Aromatic Hydrocarbons(PAH). PAH casuse carcinogenicity in animals with sufficient evidence. It is possibly carcinogenic to humans. The primary routes of potential human exposure to PAHs are inhalation of polluted air, wood smoke, and tobacco smoke, as well as ingestion of contaminated water, foodstuffs, and foods normally containing ug quantities of PAHs. </description>
  <cas>192-65-4</cas>
  <pubchem-id>9126</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></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>3, not classifiable as to its carcinogenicity to humans. (L135)</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-08-29T05:54:03Z</created-at>
  <updated-at type="dateTime">2026-04-17T15:57:10Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C19393</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id></pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>C1=CC=C2C(=C1)C=C1C3=CC=CC=C3C3=CC=CC4=C3C1=C2C=C4</moldb-smiles>
  <moldb-formula>C24H14</moldb-formula>
  <moldb-inchi>InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H</moldb-inchi>
  <moldb-inchikey>KGHMWBNEMFNJFZ-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></logp>
  <hmdb-id></hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>8772</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>CHEM003180</chemdb-id>
  <dsstox-id>DTXSID3052690</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00019598</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>0.0</moldb-polar-surface-area>
  <moldb-refractivity>99.62299999999996</moldb-refractivity>
  <moldb-polarizability>35.21720940864018</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>7.45</moldb-alogps-logp>
  <moldb-alogps-logs>-8.93</moldb-alogps-logs>
  <moldb-alogps-solubility>3.56e-07 g/l</moldb-alogps-solubility>
</compound>
