<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4353</id>
  <title>T3D4299</title>
  <common-name>3-Methoxytyramine</common-name>
  <description>The O-methylated derivative of dopamine. Dopamine is methylated by catechol-O-methyltransferase (COMT) to make 3-Methoxytyramine. This compound can be broken down to homovanillic acid by monoamine oxidase and aldehyde dehydrogenase. Elevated concentrations of this compound are indicated for a variety of brain and carcinoid tumors as well as certain mental disorders.</description>
  <cas>554-52-9</cas>
  <pubchem-id>1669</pubchem-id>
  <chemical-formula>C9H13NO2</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">2014-08-29T06:17:02Z</created-at>
  <updated-at type="dateTime">2026-04-03T01:07:17Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C05587</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>742324</chebi-id>
  <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>COC1=C(O)C=CC(CCN)=C1</moldb-smiles>
  <moldb-formula>C9H13NO2</moldb-formula>
  <moldb-inchi>InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3</moldb-inchi>
  <moldb-inchikey>DIVQKHQLANKJQO-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">167.205</moldb-average-mass>
  <moldb-mono-mass type="decimal">167.094628665</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp>-0.08</logp>
  <hmdb-id>HMDB00022</hmdb-id>
  <chembl-id>CHEMBL1160785</chembl-id>
  <chemspider-id>1606</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>Kametani, Tetsuji; Takano, Seiichi; Karibe, Etsuo.  Syntheses of heterocyclic compounds. LXXXVII. Simplified synthesis of 3-methoxy-4-hydroxy- and 3-methoxy-4-tosyloxyphenethylamine.    Yakugaku Zasshi  (1963),  83(11),  1035-9.  </synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003259</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00015358</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>55.480000000000004</moldb-polar-surface-area>
  <moldb-refractivity>47.7305</moldb-refractivity>
  <moldb-polarizability>18.214012386605404</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>10.389796021053263</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>9.642266949651177</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>-0.04</moldb-alogps-logp>
  <moldb-alogps-logs>-1.49</moldb-alogps-logs>
  <moldb-alogps-solubility>5.36e+00 g/l</moldb-alogps-solubility>
</compound>
