299962 <common-name>2-(8-nitro-6-oxo-5h-benzo[b][1,4]benzoxazepin-3-yl)propanoic acid</common-name> <description>2-(8-nitro-6-oxo-5h-benzo[b][1,4]benzoxazepin-3-yl)propanoic acid belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C16H12N2O6 and an average molecular weight of 328.28 g/mol. This compound is further classified as an organic oxygen compound.</description> <cas>109790-30-9</cas> <pubchem-id>3066242</pubchem-id> <chemical-formula>C16H12N2O6</chemical-formula> <weight>328.28</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">2026-08-28T16:41:02Z</created-at> <updated-at type="dateTime">2026-08-28T16:41:02Z</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>CC(C1=CC2=C(C=C1)OC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2)C(=O)O</moldb-smiles> <moldb-formula>C16H12N2O6</moldb-formula> <moldb-inchi>InChI=1S/C16H12N2O6/c1-8(16(20)21)9-2-4-14-12(6-9)17-15(19)11-7-10(18(22)23)3-5-13(11)24-14/h2-8H,1H3,(H,17,19)(H,20,21)</moldb-inchi> <moldb-inchikey>XVNNUQVAMNIJET-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">328.0695361</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM295855</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>2-(8-nitro-6-oxo-5h-benzo[b][1,4]benzoxazepin-3-yl)propanoic acid</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>Organic oxygen compounds</superklass> <klass>Organooxygen compounds</klass> <subklass>Ethers</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0251244</sync-id> <structure-inchikey>XVNNUQVAMNIJET-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000000000000000000000000000000000000000000000001000000030000000008000000004000000000000000000000000000000000100000000000000000000000000000020800000000000001000000000400000000000010000000200000000100000080000400000000000000000000000000010000048000000000000200000000000000000001000000000000000400020000800000000000000000400080000000000000000000000000000200000001000000000000000000000000000000040000000000000000000000200000201000000720000000804000040000020400400000800001000020000000004000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAYAAAAGgAAAIABBgBgAAAAAQMGAGAAAAAD AQZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQGQCgAAAADBAZAaAAAAAMDAQZA aAAAAAMDAQgAKAAAAAMCBkAoAAAAAwQGQCgAAAADBAZAaAAAAAMDAQZAKAAA AAMEBkBoAAAAAwMBBkBoAAAAAwMBByAqAAAAAQMECAAoAAAAAwIIICoAAAD/ AwEGACgAAAADBAgAKAAAAAMCBwBoAAAAAwIBBgAoAAAAAwQIACgAAAADAggA aAAAAAMBAQsAAQABAgACA2gMAwRoDAQFaAwFBmgMBgdoDAUIIAgJIAkKaAwK C2gMCwxoDAwNaAwNDmgMDA8gDxAoAg8RIAoSIBITKAISFCABFQAVFigCFRcg BwJoDBQEIA4JaAxCAwAAAAYCBwYFBAMHCAUEFBIKCQYLDA0OCQoXBAAAAAAA AAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:10:09Z</structure-indexed-at> </compound>