<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4795</id>
  <title>T3D4740</title>
  <common-name>Hexestrol</common-name>
  <description>A synthetic estrogen that has been used as a hormonal antineoplastic agent.</description>
  <cas>84-16-2</cas>
  <pubchem-id>3606</pubchem-id>
  <chemical-formula>C18H22O2</chemical-formula>
  <weight>270.4</weight>
  <appearance>White powder.</appearance>
  <melting-point>185°C</melting-point>
  <boiling-point nil="true"/>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Hexestrol is a synthetic estrogen that has been used as a hormonal antineoplastic agent.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-11T05:14:13Z</created-at>
  <updated-at type="dateTime">2026-04-17T19:22:37Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB08959</drugbank-id>
  <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>CCC(C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1</moldb-smiles>
  <moldb-formula>C18H22O2</moldb-formula>
  <moldb-inchi>InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3</moldb-inchi>
  <moldb-inchikey>PBBGSZCBWVPOOL-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">270.3661</moldb-average-mass>
  <moldb-mono-mass type="decimal">270.161979948</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>9225</chembl-id>
  <chemspider-id>3480</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>&lt;p&gt;U.S. Patent 2,357,985; U.S. Patent 2,421,401.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003697</chemdb-id>
  <dsstox-id>DTXSID30859129</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00003872</susdat-id>
  <iupac>4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol</iupac>
</compound>
