<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">326584</id>
  <title nil="true"/>
  <common-name>(1r)-1-[(4r,4ar,8as)-2,6-bis(4-chlorophenyl)-4-methyl-8,8a-dihydro-4ah-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>72941604</pubchem-id>
  <chemical-formula>C21H22Cl2O6</chemical-formula>
  <weight>441.3</weight>
  <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">2026-08-30T04:57:31Z</created-at>
  <updated-at type="dateTime">2026-08-30T04:57:31Z</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 nil="true"/>
  <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(C2C(COC(O2)C3=CC=C(C=C3)Cl)OC(O1)C4=CC=C(C=C4)Cl)C(CO)O</moldb-smiles>
  <moldb-formula>C21H22Cl2O6</moldb-formula>
  <moldb-inchi>InChI=1S/C21H22Cl2O6/c1-21(17(25)10-24)18-16(27-20(29-21)13-4-8-15(23)9-5-13)11-26-19(28-18)12-2-6-14(22)7-3-12/h2-9,16-20,24-25H,10-11H2,1H3/t16-,17+,18+,19?,20?,21+/m0/s1</moldb-inchi>
  <moldb-inchikey>YULFFYZCWUUTNC-YWPNNVDBSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">440.0793438</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>2.8</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <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>CHEM322477</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>(1r)-1-[(4r,4ar,8as)-2,6-bis(4-chlorophenyl)-4-methyl-8,8a-dihydro-4ah-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Halobenzenes</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0277202</sync-id>
  <structure-inchikey>YULFFYZCWUUTNC-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000000800000000000000000000000000000000082100004000000000000000000000000000400000000000000000000000000000020004000000004000000400000000000000000000000800008000000000000000000000000000000210080000000000000000000000020020000000000000004000000100000000848020200000800000040000000000100000000000000000100000021000000000000002000000000080000000000000000000000000000000000000000000000000000000000000000000000000010000000002000000200000000000010001040000000020040000000000050000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ�������������������� ���€���`������� ������`�������`�������`������� ������`������� �����@(������@h�������@h�������@(������@h�������@h�������� ������ ������`������� �����@(������@h�������@h�������@(������@h�������@h�������� ������`�������`�������`�������`�������������������������������	h�	
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��������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:30:11Z</structure-indexed-at>
</compound>
