12894 <common-name>Benzoic acid, 2-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]-</common-name> <description nil="true"/> <cas>31837-42-0</cas> <pubchem-id>43525</pubchem-id> <chemical-formula>C18H15N5O5</chemical-formula> <weight>381.3</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">2016-05-19T03:44:48Z</created-at> <updated-at type="dateTime">2026-08-19T23:12:50Z</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(=O)C(N=NC1=CC=CC=C1C(O)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2</moldb-smiles> <moldb-formula>C18H15N5O5</moldb-formula> <moldb-inchi>InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)</moldb-inchi> <moldb-inchikey>YMFWVWDPPIWORA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">381.348</moldb-average-mass> <moldb-mono-mass type="decimal">381.107318603</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>39673</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>CHEM011789</chemdb-id> <dsstox-id>DTXSID60865612</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008318</stoff-ident-id> <susdat-id>NS00008172</susdat-id> <iupac>2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]benzoic acid</iupac> <moldb-polar-surface-area>160.58999999999997</moldb-polar-surface-area> <moldb-refractivity>100.85430000000001</moldb-refractivity> <moldb-polarizability>37.37542870194734</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>1.3422249686714665</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.9018562935255012</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>2.47</moldb-alogps-logp> <moldb-alogps-logs>-3.89</moldb-alogps-logs> <moldb-alogps-solubility>4.90e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0012894</sync-id> </compound>