<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4001</id>
  <title>T3D3947</title>
  <common-name>3,4-Dichlorophenol</common-name>
  <description>3,4-dichlorophenol is estrogen receptor(ER)alpha agonists, antagonists for androgen recepto(AR). It is a weak inhibitors on expression under control of the progesterone receptor(PR), also exhibits the ability to reverse the estrogen-related receptor (ERR) inhibition induced by 4-hydroxytamoxifen.</description>
  <cas>95-77-2</cas>
  <pubchem-id>7258</pubchem-id>
  <chemical-formula>C6H4Cl2O</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-08-12T17:27:17Z</created-at>
  <updated-at type="dateTime">2026-03-31T18:18:30Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C14462</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id></pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>OC1=CC(Cl)=C(Cl)C=C1</moldb-smiles>
  <moldb-formula>C6H4Cl2O</moldb-formula>
  <moldb-inchi>InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H</moldb-inchi>
  <moldb-inchikey>WDNBURPWRNALGP-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">163.001</moldb-average-mass>
  <moldb-mono-mass type="decimal">161.963920164</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1549385</chembl-id>
  <chemspider-id>6988</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002907</chemdb-id>
  <dsstox-id>DTXSID7025005</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00009988</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>20.23</moldb-polar-surface-area>
  <moldb-refractivity>37.6485</moldb-refractivity>
  <moldb-polarizability>14.12034245643964</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>8.3555094971919</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-6.595648575797424</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>3.12</moldb-alogps-logp>
  <moldb-alogps-logs>-1.80</moldb-alogps-logs>
  <moldb-alogps-solubility>2.58e+00 g/l</moldb-alogps-solubility>
</compound>
