76884 <common-name>Ethyl 3,5-dinitrobenzoate</common-name> <description>Ethyl 3,5-dinitrobenzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C9H8N2O6 and an average molecular weight of 240.17 g/mol.</description> <cas>618-71-3</cas> <pubchem-id>69255</pubchem-id> <chemical-formula>C9H8N2O6</chemical-formula> <weight>240.17</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">2026-04-04T07:44:20Z</created-at> <updated-at type="dateTime">2026-08-25T21:56:21Z</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>CCOC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O</moldb-smiles> <moldb-formula>C9H8N2O6</moldb-formula> <moldb-inchi>InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3</moldb-inchi> <moldb-inchikey>IBQREHJPMPCXQA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">240.171</moldb-average-mass> <moldb-mono-mass type="decimal">240.038236</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>62468</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>CHEM072777</chemdb-id> <dsstox-id>DTXSID20210801</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00034820</susdat-id> <iupac>ethyl 3,5-dinitrobenzoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzoic acids and derivatives</subklass> <paper-count type="integer">289</paper-count> <sync-id>CED0013455</sync-id> <structure-inchikey>IBQREHJPMPCXQA-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000050000000000000000000000000000000000002000000000000000040000000000000000000000000000020000000000000000000000000000000000000000020000000000100001000000000410000000000010000000200000000100000000000000000000000000000000000000000000040000000000000000000000000000000001000000000020000000020000000000001000000000000084800000000000000000000000000000000200000000000000000000000000000000000000000000000002000000000000000000000400000000000000040000000000400000000001000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������(�������(�������(������@(������@h�������@(������@h�������@(������@h������� *������� *���ÿ����(������ *������� *���ÿ����(�������������� ��(��� ��h���h���h�� h� h� � �� � (��� �� ��(� �h�B������ �������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:24:44Z</structure-indexed-at> </compound>