46522 <common-name>dimethyl 5-nitroisophthalate</common-name> <description>Dimethyl 5-nitroisophthalate is an organic compound with the formula C10H9NO6 and an average molecular weight of 239.18 g/mol. Dimethyl 5-nitroisophthalate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has been found in or released from one recorded source, specifically drinking water. The recorded exposure route for this substance is oral.</description> <cas>13290-96-5</cas> <pubchem-id>83316</pubchem-id> <chemical-formula>C10H9NO6</chemical-formula> <weight>239.18</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">2016-06-03T13:14:45Z</created-at> <updated-at type="dateTime">2026-08-18T07:10:59Z</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>COC(=O)C1=CC(=CC(=C1)C(=O)OC)N(=O)=O</moldb-smiles> <moldb-formula>C10H9NO6</moldb-formula> <moldb-inchi>InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3</moldb-inchi> <moldb-inchikey>GGTSJKFPGKFLCZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">239.183</moldb-average-mass> <moldb-mono-mass type="decimal">239.042987014</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>75177</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>CHEM045417</chemdb-id> <dsstox-id>DTXSID3065403</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008165</stoff-ident-id> <susdat-id>NS00005177</susdat-id> <iupac>dimethyl 5-nitrobenzene-1,3-dicarboxylate</iupac> <moldb-polar-surface-area>98.42000000000002</moldb-polar-surface-area> <moldb-refractivity>57.43330000000001</moldb-refractivity> <moldb-polarizability>22.055494779103473</moldb-polarizability> <moldb-rotatable-bond-count>5</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>-6.600814420975077</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.54</moldb-alogps-logp> <moldb-alogps-logs>-3.31</moldb-alogps-logs> <moldb-alogps-solubility>1.17e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzoic acids and derivatives</subklass> <paper-count type="integer">19</paper-count> <sync-id>CED0030395</sync-id> <structure-inchikey>GGTSJKFPGKFLCZ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000000000000100000000000000000000000000000000000000000000000020000000000000000000000000000000000000000020000000000100001000000000400000000000010000000240000000100000002000000000000000000000000000000000000040000000000000000000000080000000001000000000000000000020000000000001000000000000084800000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000400000000000000040000000000400000000001000000000000000000000</structure-fingerprint> 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<structure-indexed-at type="dateTime">2026-09-19T04:13:35Z</structure-indexed-at> </compound>