45466 <common-name>1-chloro-2,5-dimethoxy-4-nitrobenzene</common-name> <description>1-chloro-2,5-dimethoxy-4-nitrobenzene is an organic compound with the formula C8H8ClNO4 and an average molecular weight of 217.61 g/mol. 1-chloro-2,5-dimethoxy-4-nitrobenzene belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has been identified in one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.</description> <cas>6940-53-0</cas> <pubchem-id>81362</pubchem-id> <chemical-formula>C8H8ClNO4</chemical-formula> <weight>217.6</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">2016-06-03T12:07:22Z</created-at> <updated-at type="dateTime">2026-08-25T02:57:13Z</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=CC(=C(OC)C=C1Cl)N(=O)=O</moldb-smiles> <moldb-formula>C8H8ClNO4</moldb-formula> <moldb-inchi>InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3</moldb-inchi> <moldb-inchikey>ORLPGMKKCAEWOW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">217.61</moldb-average-mass> <moldb-mono-mass type="decimal">217.0141854</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>73410</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>CHEM044361</chemdb-id> <dsstox-id>DTXSID8064511</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006155</stoff-ident-id> <susdat-id>NS00003398</susdat-id> <iupac>1-chloro-2,5-dimethoxy-4-nitrobenzene</iupac> <moldb-polar-surface-area>64.28</moldb-polar-surface-area> <moldb-refractivity>51.1139</moldb-refractivity> <moldb-polarizability>19.23046568686959</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-4.606210959088388</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.50</moldb-alogps-logp> <moldb-alogps-logs>-3.38</moldb-alogps-logs> <moldb-alogps-solubility>9.13e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Nitrobenzenes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0144515</sync-id> <structure-inchikey>ORLPGMKKCAEWOW-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40400000000000000000000000002002000000000000000000000000000001000000000000000000400000000000000000000020000000000100001800000000400000000000000000000240000000108000000000000000000000000000000000000000000040000000000002000000000000000000001000000000000000000000000000000000000000000000080000000000000001000000000000000000000080000000000000000000000000000000000010000000000000000000000000000000400000000000000040000000000000000000001020000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADgAAAIABBgBgAAAAAQMIACgAAAAD AgZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQGQCgAAAADBAgAKAAAAAMCBgBg AAAAAQMGQGgAAAADAwEGQCgAAAADBBEAIAAAAAEHACoAAAABAwQIACoAAAD/ AwEIACgAAAADAgsAAQABAiACA2gMAwRoDAQFaAwFBiAGBwAFCGgMCAloDAkK AAQLIAsMIAsNKAIJAmgMQgEAAAAGAgkIBQQDFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:12:44Z</structure-indexed-at> </compound>