<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4265</id>
  <title>T3D4211</title>
  <common-name>2-Amino-a-carboline</common-name>
  <description>2-Amino-a-carboline is found in cooked foods as pyrolysis  produced of tryptophan.</description>
  <cas>26148-68-5</cas>
  <pubchem-id>62805</pubchem-id>
  <chemical-formula>C11H9N3</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>202 - 203°C</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">2014-08-29T05:53:18Z</created-at>
  <updated-at type="dateTime">2026-04-02T23:27:22Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19186</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>NC1=NC2=C(C=C1)C1=CC=CC=C1N2</moldb-smiles>
  <moldb-formula>C11H9N3</moldb-formula>
  <moldb-inchi>InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)</moldb-inchi>
  <moldb-inchikey>FJTNLJLPLJDTRM-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">183.2093</moldb-average-mass>
  <moldb-mono-mass type="decimal">183.079647303</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.6</logp>
  <hmdb-id>HMDB33141</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>56541</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>CHEM003171</chemdb-id>
  <dsstox-id>DTXSID7020001</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>54.7</moldb-polar-surface-area>
  <moldb-refractivity>56.281800000000004</moldb-refractivity>
  <moldb-polarizability>19.80849764251107</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>14.117878293458016</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>4.824941677956441</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>2.08</moldb-alogps-logp>
  <moldb-alogps-logs>-2.61</moldb-alogps-logs>
  <moldb-alogps-solubility>4.51e-01 g/l</moldb-alogps-solubility>
</compound>
