<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4434</id>
  <title>T3D4380</title>
  <common-name>1-Methylhistamine</common-name>
  <description>1-Methylhistamine is a histamine metabolite. It is a product of histamine 1-methyltransferase [EC 2.1.1.8] in the pathway histidine metabolism (KEGG).</description>
  <cas>501-75-7</cas>
  <pubchem-id>3614</pubchem-id>
  <chemical-formula>C6H11N3</chemical-formula>
  <weight nil="true"/>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:37:37Z</created-at>
  <updated-at type="dateTime">2026-04-06T11:04:26Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C05127</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>29009</chebi-id>
  <biocyc-id>N-METHYL-HISTAMINE</biocyc-id>
  <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>CN1C=NC(CCN)=C1</moldb-smiles>
  <moldb-formula>C6H11N3</moldb-formula>
  <moldb-inchi>InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3</moldb-inchi>
  <moldb-inchikey>FHQDWPCFSJMNCT-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">125.1716</moldb-average-mass>
  <moldb-mono-mass type="decimal">125.095297367</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB00898</hmdb-id>
  <chembl-id>CHEMBL507</chembl-id>
  <chemspider-id>3488</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>Rothschild, Zuleika; Schayer, Richard W.  Synthesis and metabolism of a histamine metabolite, 1-methyl-4-(b-aminoethyl)imidazole.    Biochimica et Biophysica Acta  (1958),  30  23-7. </synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003340</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00121316</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>43.84</moldb-polar-surface-area>
  <moldb-refractivity>36.56009999999999</moldb-refractivity>
  <moldb-polarizability>14.241604820217898</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>9.57278986154642</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>-0.57</moldb-alogps-logp>
  <moldb-alogps-logs>-1.39</moldb-alogps-logs>
  <moldb-alogps-solubility>5.12e+00 g/l</moldb-alogps-solubility>
</compound>
