45588 <common-name>2,4-dichloro-3-ethyl-6-nitrophenol</common-name> <description>2,4-dichloro-3-ethyl-6-nitrophenol is an organic compound with the formula C8H6Cl2NO3 and an average molecular weight of 235.04 g/mol. 2,4-dichloro-3-ethyl-6-nitrophenol belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is classified within the benzenoids superclass. It has been identified in one recorded source: drinking water and water supply (specifically drinking water). The recorded exposure route for this substance is oral.</description> <cas>99817-36-4</cas> <pubchem-id>7020338</pubchem-id> <chemical-formula>C8H6Cl2NO3</chemical-formula> <weight>236.05</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">2016-06-03T12:17:34Z</created-at> <updated-at type="dateTime">2026-08-24T23:57:25Z</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>CCC1=C(Cl)C([O-])=C(C=C1Cl)N(=O)=O</moldb-smiles> <moldb-formula>C8H6Cl2NO3</moldb-formula> <moldb-inchi>InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3/p-1</moldb-inchi> <moldb-inchikey>YTVCECQSAPGJBB-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">235.04</moldb-average-mass> <moldb-mono-mass type="decimal">233.973022</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>5383294</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>CHEM044483</chemdb-id> <dsstox-id>DTXSID40888783</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006427</stoff-ident-id> <susdat-id>NS00009632</susdat-id> <iupac>2,4-dichloro-3-ethyl-6-nitrophenol</iupac> <moldb-polar-surface-area>68.88</moldb-polar-surface-area> <moldb-refractivity>65.1657</moldb-refractivity> <moldb-polarizability>19.979327710257493</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>4.643821023380599</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.75583277106525</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>3.55</moldb-alogps-logp> <moldb-alogps-logs>-4.17</moldb-alogps-logs> <moldb-alogps-solubility>1.70e-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">1</paper-count> <sync-id>CED0057706</sync-id> <structure-inchikey>YTVCECQSAPGJBB-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>8000800000000000000000000000004000000000000000000001000002000000000000002002000000000000000000000000000000000000000000000000400000000000000000000020000000800000001800000001400000000000000000000200000000100000000000000000000000000000000010000000000040000000000000000000000000000200001000000000000000000000000000000000000200000000080000000000000000000040000000000000000000000000000000000000000000000000000010000000000000000000000000000100000000000000000040000000000000000000001010000000000000002000</structure-fingerprint> <structure-pattern-fingerprint>103000100902020080000040010820000002140001052000002420700200000c40020814128000000004010800800000042000a0008c32010004443000a04000c4110400020006500890500020620200805005805100113240000420040201400c280407004086090800800040100003a00680100101c0047118200002110002004000084c5002080800020008080008110c8012440014820000880000000080804320001000c00002001940013c231002c000008141084010004200084002100000028404402012018100000445038004080000420050000500820008000100101008100001000000000002119a200000100010004000020008200053000400</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADgAAAIABBgBgAAAAAQMGAGAAAAAC AgZAKAAAAAMEBkAoAAAAAwQRACAAAAABBkAoAAAAAwQIICoAAAD/AwEGQCgA AAADBAZAaAAAAAMDAQZAKAAAAAMEEQAgAAAAAQcAKgAAAAEDBAgAKgAAAP8D AQgAKAAAAAMCCwABAAECAAIDaAwDBAADBWgMBQYgBQdoDAcIaAwICWgMCQoA BwsgCwwgCw0oAgkCaAxCAQAAAAYCCQgHBQMXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:12:50Z</structure-indexed-at> </compound>