<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">9538</id>
  <title nil="true"/>
  <common-name>4-Chlorophenyl-4-nitrophenyl ether</common-name>
  <description nil="true"/>
  <cas>1836-74-4</cas>
  <pubchem-id>15786</pubchem-id>
  <chemical-formula>C12H8ClNO3</chemical-formula>
  <weight>249.65</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">2016-05-19T02:45:57Z</created-at>
  <updated-at type="dateTime">2026-08-18T21:41:05Z</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>ClC1=CC=C(OC2=CC=C(C=C2)N(=O)=O)C=C1</moldb-smiles>
  <moldb-formula>C12H8ClNO3</moldb-formula>
  <moldb-inchi>InChI=1S/C12H8ClNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H</moldb-inchi>
  <moldb-inchikey>GDEZSMXXDMVYHT-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">249.65</moldb-average-mass>
  <moldb-mono-mass type="decimal">249.0192708</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.5</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>15009</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>CHEM008433</chemdb-id>
  <dsstox-id>DTXSID50171451</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00026038</susdat-id>
  <iupac>1-(4-chlorophenoxy)-4-nitrobenzene</iupac>
  <moldb-polar-surface-area>55.05</moldb-polar-surface-area>
  <moldb-refractivity>64.42830000000001</moldb-refractivity>
  <moldb-polarizability>23.112392125985366</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-3.705110463274156</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>4.37</moldb-alogps-logp>
  <moldb-alogps-logs>-4.71</moldb-alogps-logs>
  <moldb-alogps-solubility>4.86e-03 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Diphenylethers</subklass>
  <paper-count type="integer">1</paper-count>
  <sync-id>CED0060291</sync-id>
  <structure-inchikey>GDEZSMXXDMVYHT-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000080000000000000000000000000200000000000000000000000000000000000000000000000000000000000400000000000000000000020000000000100001200000000400040000000000080000200000000000000000000000000000000000000000000000000000000020000000000000000000000000000001000000000000008000020000000000000000000000000080000000000000000000000000000000000000000000000000000000000400000000000000010000000000000000200000000000000420000000000000040000000000000000000001000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€��� �����@(������@h�������@h�������@(�������(������@(������@h�������@h�������@(������@h�������@h��������*��������*���ÿ����(������@h�������@h������������h���h���h��� �� ��h���h��	h�	
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  <structure-indexed-at type="dateTime">2026-09-19T04:03:53Z</structure-indexed-at>
</compound>
