<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">24430</id>
  <title nil="true"/>
  <common-name>1,2,3,5-Tetrachloro-4-methoxybenzene</common-name>
  <description nil="true"/>
  <cas>938-22-7</cas>
  <pubchem-id>13647</pubchem-id>
  <chemical-formula>C7H4Cl4O</chemical-formula>
  <weight>245.9</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">2016-05-25T20:58:34Z</created-at>
  <updated-at type="dateTime">2026-08-24T00:56:07Z</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>COC1=C(Cl)C=C(Cl)C(Cl)=C1Cl</moldb-smiles>
  <moldb-formula>C7H4Cl4O</moldb-formula>
  <moldb-inchi>InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3</moldb-inchi>
  <moldb-inchikey>ITXDBGLYYSJNPK-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">245.918</moldb-average-mass>
  <moldb-mono-mass type="decimal">243.901625578</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.8</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>CHEM023325</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00122366</susdat-id>
  <iupac>1,2,3,5-tetrachloro-4-methoxybenzene</iupac>
  <moldb-polar-surface-area>9.23</moldb-polar-surface-area>
  <moldb-refractivity>51.74040000000001</moldb-refractivity>
  <moldb-polarizability>20.37829399713482</moldb-polarizability>
  <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-4.938425858404233</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>4.63</moldb-alogps-logp>
  <moldb-alogps-logs>-4.86</moldb-alogps-logs>
  <moldb-alogps-solubility>3.41e-03 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Phenol ethers</klass>
  <subklass>Anisoles</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0123424</sync-id>
  <structure-inchikey>ITXDBGLYYSJNPK-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>1000000000000000000000000000000000000000000000400000002000000000000000000000000000000000000000000000000400000000000000000000000000000000100000000000000000000000000000000000040000000100000100000000000000000000000000010000000000040000000000000000000000000000000000000000000000001000000000000000000000000002000080000000000000000000000000000000000000080000000000000010000000000000000000010000000000000000000000000000002000000000000000040000000000000000000000000000000000000000004</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`�������(������@(������@(������� �����@h�������@(������� �����@(������� �����@(������� ���������� ��h������h���h������h��	��
h�
��
�h�B������
��������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:09:32Z</structure-indexed-at>
</compound>
