<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">75236</id>
  <title nil="true"/>
  <common-name>Metesculetol</common-name>
  <description nil="true"/>
  <cas>52814-39-8</cas>
  <pubchem-id>5390106</pubchem-id>
  <chemical-formula>C12H10O6</chemical-formula>
  <weight nil="true"/>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <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 nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-04-04T03:29:22Z</created-at>
  <updated-at type="dateTime">2026-04-15T17:36:08Z</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>DB20770</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>CC1=CC(=O)OC2=CC(O)=C(OCC(O)=O)C=C12</moldb-smiles>
  <moldb-formula>C12H10O6</moldb-formula>
  <moldb-inchi>InChI=1S/C12H10O6/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)</moldb-inchi>
  <moldb-inchikey>VVDLFTOOMLZFRO-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">250.206</moldb-average-mass>
  <moldb-mono-mass type="decimal">250.047738</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4536089</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>CHEM071129</chemdb-id>
  <dsstox-id>DTXSID10200791</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00032590</susdat-id>
  <iupac nil="true"/>
</compound>
