<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4763</id>
  <title>T3D4708</title>
  <common-name>Phenolphthalein</common-name>
  <description>Phenolphthalein was withdrawn in Canada due to concerns with carcinogenicity in 1997.</description>
  <cas>77-09-8</cas>
  <pubchem-id>4764</pubchem-id>
  <chemical-formula>C20H14O4</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>262.5°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>400 mg/L</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>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source>Used for over a century as a laxative.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-11T02:05:52Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:55Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Phenolphthalein</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C14286</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB04824</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>OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1</moldb-smiles>
  <moldb-formula>C20H14O4</moldb-formula>
  <moldb-inchi>InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H</moldb-inchi>
  <moldb-inchikey>InChIKey=KJFMBFZCATUALV-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">318.3228</moldb-average-mass>
  <moldb-mono-mass type="decimal">318.089208936</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.41</logp>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL63857</chembl-id>
  <chemspider-id>4600</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;Hershel B. Prindle, George E. Ham, &amp;#8220;Preparation of phenolphthalein using cation exchange resins and aryl phosphites.&amp;#8221; U.S. Patent US4252725, issued March, 1966.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
