<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4860</id>
  <title>T3D4805</title>
  <common-name>Phenylacetaldehyde</common-name>
  <description>Phenylacetaldehyde is one important oxidation-related aldehyde. Exposure to styrene gives phenylacetaldehyde as a secondary metabolite. Styrene has been implicated as reproductive toxicant, neurotoxicant, or carcinogen in vivo or in vitro. Phenylacetaldehyde could be formed by diverse thermal reactions during the cooking process together with C8 compounds is identified as a major aroma- active compound in cooked pine mushroom. Phenylacetaldehyde is readily oxidized to phenylacetic acid. Therefore will eventually be hydrolyzed and oxidized to yield phenylacetic acid that will be excreted primarily in the urine in conjugated form. (A7898, A7899, A7900). Phenylacetaldehyde is an aromatic compound found in buckwheat, chocolate and many other foods and flowers. It is also responsible for the antibiotic activity of maggot therapy and it is also a compound that is added to cigarettes to improve their aroma.</description>
  <cas>122-78-1</cas>
  <pubchem-id>998</pubchem-id>
  <chemical-formula>C8H8O</chemical-formula>
  <weight>120.15</weight>
  <appearance>White powder.</appearance>
  <melting-point>33.5°C</melting-point>
  <boiling-point>195°C</boiling-point>
  <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>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">2014-09-11T05:17:23Z</created-at>
  <updated-at type="dateTime">2026-05-14T17:30:10Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/PAA</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C00601</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>16424</chebi-id>
  <biocyc-id>HYDRPHENYLAC-CPD</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB02178</drugbank-id>
  <pdb-id>HY1</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>O=CCC1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C8H8O</moldb-formula>
  <moldb-inchi>InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2</moldb-inchi>
  <moldb-inchikey>DTUQWGWMVIHBKE-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">120.1485</moldb-average-mass>
  <moldb-mono-mass type="decimal">120.057514878</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp>1.78</logp>
  <hmdb-id>HMDB06236</hmdb-id>
  <chembl-id>CHEMBL1233464</chembl-id>
  <chemspider-id>13876539</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>CHEM003762</chemdb-id>
  <dsstox-id>DTXSID3021483</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00013128</susdat-id>
  <iupac>2-phenylacetaldehyde</iupac>
  <moldb-polar-surface-area>17.07</moldb-polar-surface-area>
  <moldb-refractivity>36.440200000000004</moldb-refractivity>
  <moldb-polarizability>12.905302752648495</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic>14.982569531878866</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-7.049910347965294</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>1.75</moldb-alogps-logp>
  <moldb-alogps-logs>-1.76</moldb-alogps-logs>
  <moldb-alogps-solubility>2.08e+00 g/l</moldb-alogps-solubility>
</compound>
