<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4910</id>
  <title>T3D4855</title>
  <common-name>Hexylresorcinol</common-name>
  <description>Hexylresorcinol is a food additive for prevention of enzymic browning in shrimp and fruits

Hexylresorcinol belongs to the family of Resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.</description>
  <cas>136-77-6</cas>
  <pubchem-id>3610</pubchem-id>
  <chemical-formula>C12H18O2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>68 - 70 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.5 mg/mL at 18 °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">2014-09-11T05:19:24Z</created-at>
  <updated-at type="dateTime">2026-05-14T19:08:09Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></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>DB11254</drugbank-id>
  <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>CCCCCCC1=C(O)C=C(O)C=C1</moldb-smiles>
  <moldb-formula>C12H18O2</moldb-formula>
  <moldb-inchi>InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3</moldb-inchi>
  <moldb-inchikey>WFJIVOKAWHGMBH-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">194.2701</moldb-average-mass>
  <moldb-mono-mass type="decimal">194.13067982</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>3.45</logp>
  <hmdb-id>HMDB32567</hmdb-id>
  <chembl-id>CHEMBL443605</chembl-id>
  <chemspider-id>21106121</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>CHEM003811</chemdb-id>
  <dsstox-id>DTXSID1020699</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>4-hexylbenzene-1,3-diol</iupac>
  <moldb-polar-surface-area>40.46</moldb-polar-surface-area>
  <moldb-refractivity>58.06600000000001</moldb-refractivity>
  <moldb-polarizability>22.978834395187228</moldb-polarizability>
  <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>9.552104799647893</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-5.620601061009045</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>3.77</moldb-alogps-logp>
  <moldb-alogps-logs>-2.63</moldb-alogps-logs>
  <moldb-alogps-solubility>4.54e-01 g/l</moldb-alogps-solubility>
</compound>
