44229 <common-name>Benzene, 2-(3-chloropropoxy)-1-methoxy-4-nitro-</common-name> <description>Benzene, 2-(3-chloropropoxy)-1-methoxy-4-nitro- is an organic compound with the formula C10H12ClNO4 and an average molecular weight of 245.66 g/mol. Benzene, 2-(3-chloropropoxy)-1-methoxy-4-nitro- belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid has been identified in one recorded source: drinking water and water supply, specifically drinking water. The recorded exposure route for this compound is oral.</description> <cas>92878-95-0</cas> <pubchem-id>13300180</pubchem-id> <chemical-formula>C10H12ClNO4</chemical-formula> <weight>245.66</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">2016-06-03T10:37:13Z</created-at> <updated-at type="dateTime">2026-08-17T23:17:42Z</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(OCCCCl)C=C(C=C1)N(=O)=O</moldb-smiles> <moldb-formula>C10H12ClNO4</moldb-formula> <moldb-inchi>InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3</moldb-inchi> <moldb-inchikey>JHFBALWBVABSLF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">245.66</moldb-average-mass> <moldb-mono-mass type="decimal">245.0454856</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>16801305</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>CHEM043124</chemdb-id> <dsstox-id>DTXSID00535665</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00001958</stoff-ident-id> <susdat-id>NS00001489</susdat-id> <iupac>2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene</iupac> <moldb-polar-surface-area>64.28</moldb-polar-surface-area> <moldb-refractivity>60.517800000000015</moldb-refractivity> <moldb-polarizability>23.51071539221531</moldb-polarizability> <moldb-rotatable-bond-count>6</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>-4.619913693392228</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.98</moldb-alogps-logp> <moldb-alogps-logs>-3.89</moldb-alogps-logs> <moldb-alogps-solubility>3.19e-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>CED0164865</sync-id> <structure-inchikey>JHFBALWBVABSLF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800280000000000800000000000000000000000000400000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000020000000000100001000000010400000000000000000000240000000100000000000000000000000000000000000000000000040000000000004000000000000000000001000000000000000000020000000000000000000000000080000000000000000088000000000000002000080000000100000000000000000000000000010000000000000000200000000000000420000000000000040000000010000000800001020000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������(������@(������@(�������(�������`�������`�������`������� �����@h�������@(������@h�������@h��������*��������*���ÿ����(����������� ��h��� ������������� h� h� �h���h� � �(���h�B�������� �����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:11:52Z</structure-indexed-at> </compound>