<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4886</id>
  <title>T3D4831</title>
  <common-name>Octyl gallate</common-name>
  <description>Octyl gallate is an antioxidant used in margarine

Octyl gallate has been shown to exhibit anti-viral function (A7906).</description>
  <cas>1034-01-1</cas>
  <pubchem-id>61253</pubchem-id>
  <chemical-formula>C15H22O5</chemical-formula>
  <weight>282.33</weight>
  <appearance>White powder.</appearance>
  <melting-point>94 - 95 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.036 mg/mL at 20 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:18:20Z</created-at>
  <updated-at type="dateTime">2026-04-16T21:01:06Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Octyl_gallate</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id nil="true"/>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1</moldb-smiles>
  <moldb-formula>C15H22O5</moldb-formula>
  <moldb-inchi>InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3</moldb-inchi>
  <moldb-inchikey>NRPKURNSADTHLJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">282.3322</moldb-average-mass>
  <moldb-mono-mass type="decimal">282.146723814</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>3.66</logp>
  <hmdb-id>HMDB33375</hmdb-id>
  <chembl-id>CHEMBL277346</chembl-id>
  <chemspider-id>55194</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>CHEM003787</chemdb-id>
  <dsstox-id>DTXSID4040713</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00015718</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>86.99</moldb-polar-surface-area>
  <moldb-refractivity>76.3036</moldb-refractivity>
  <moldb-polarizability>31.800227098701434</moldb-polarizability>
  <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count>
  <moldb-acceptor-count>4</moldb-acceptor-count>
  <moldb-donor-count>3</moldb-donor-count>
  <moldb-pka-strongest-acidic>8.109859002482771</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-5.548890486979826</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>4.10</moldb-alogps-logp>
  <moldb-alogps-logs>-3.03</moldb-alogps-logs>
  <moldb-alogps-solubility>2.61e-01 g/l</moldb-alogps-solubility>
</compound>
