<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4683</id>
  <title>T3D4629</title>
  <common-name>Dibenz[a,j]acridine</common-name>
  <description>Dibenz[a,j]acridine is a toxic chemical found in cigarettes. It is a polycyclic aromatic hydrocarbon (PAH). PAHs describe chemicals that are often found together in groups of two or more. PAHs are found naturally in the environment but they can also be man-made. In their purest form, PAHs are solid and range in appearance from colorless to white or pale yellow- green. PAHs are created when products like coal, oil, gas, and garbage are burned but the burning process is not complete. Although PAHs can exist in over 100 different combinations, the National Waste Minimization Program defines this group using the Toxic Release Inventory reporting category for polycyclic aromatic compounds.</description>
  <cas>224-42-0</cas>
  <pubchem-id>9177</pubchem-id>
  <chemical-formula>C21H13N</chemical-formula>
  <weight>279.3</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>2A, probably 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">2014-09-08T02:38:32Z</created-at>
  <updated-at type="dateTime">2026-04-17T16:06:19Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19220</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(C=CC3=NC4=C(C=C23)C2=CC=CC=C2C=C4)=C1</moldb-smiles>
  <moldb-formula>C21H13N</moldb-formula>
  <moldb-inchi>InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H</moldb-inchi>
  <moldb-inchikey>ANUCHZVCBDOPOX-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">279.3346</moldb-average-mass>
  <moldb-mono-mass type="decimal">279.104799421</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>8822</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>CHEM003589</chemdb-id>
  <dsstox-id>DTXSID4059758</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00014412</susdat-id>
  <iupac>13-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene</iupac>
</compound>
