<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4676</id>
  <title>T3D4622</title>
  <common-name>2-Amino-6-methyldipyrido(1,2-a-3',2'-D)imidazole</common-name>
  <description>2-Amino-6-methyldipyrido(1,2-a-3',2'-D)imidazole is potent mutagen/carcinogens isolated from pyrolyzates of tryptophan and glutamic acid, respectively, and they have been found to exist in many cooked foods.</description>
  <cas>67730-11-4</cas>
  <pubchem-id>49971</pubchem-id>
  <chemical-formula>C11H10N4</chemical-formula>
  <weight nil="true"/>
  <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>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">2014-09-08T02:38:00Z</created-at>
  <updated-at type="dateTime">2016-11-09T01:09:10Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19244</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>CC1=CC=CN2C3=C(C=CC(=N)N3)N=C12</moldb-smiles>
  <moldb-formula>C11H10N4</moldb-formula>
  <moldb-inchi>InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)</moldb-inchi>
  <moldb-inchikey>AYLURHVFAYRSHT-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">198.2239</moldb-average-mass>
  <moldb-mono-mass type="decimal">198.09054634</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB29749</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>45327</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>CHEM003582</chemdb-id>
  <dsstox-id nil="true"/>
  <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>53.18000000000001</moldb-polar-surface-area>
  <moldb-refractivity>71.477</moldb-refractivity>
  <moldb-polarizability>21.25628425808847</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>9.03040205761248</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>0.88</moldb-alogps-logp>
  <moldb-alogps-logs>-2.83</moldb-alogps-logs>
  <moldb-alogps-solubility>2.96e-01 g/l</moldb-alogps-solubility>
</compound>
