45149 <common-name>Gentisursäure</common-name> <description>Gentisursäure belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the chemical formula C9H9NO5 and an average molecular weight of 211.17 g/mol.</description> <cas>25351-24-0</cas> <pubchem-id>161488</pubchem-id> <chemical-formula>C9H9NO5</chemical-formula> <weight>211.17</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">2016-06-03T11:37:05Z</created-at> <updated-at type="dateTime">2026-08-26T00:05:20Z</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>OC(=O)CNC(=O)C1=C(O)C=CC(O)=C1</moldb-smiles> <moldb-formula>C9H9NO5</moldb-formula> <moldb-inchi>InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)</moldb-inchi> <moldb-inchikey>FBFATOOJCPDQOZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">211.1715</moldb-average-mass> <moldb-mono-mass type="decimal">211.048072403</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>141843</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>CHEM044044</chemdb-id> <dsstox-id>DTXSID10179998</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00004855</stoff-ident-id> <susdat-id>NS00006282</susdat-id> <iupac>2-[(2,5-dihydroxybenzoyl)amino]acetic acid</iupac> <moldb-polar-surface-area>106.86000000000001</moldb-polar-surface-area> <moldb-refractivity>50.079499999999996</moldb-refractivity> <moldb-polarizability>19.322396268004884</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>2.9832091358974364</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.147840601774301</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>0.64</moldb-alogps-logp> <moldb-alogps-logs>-1.81</moldb-alogps-logs> <moldb-alogps-solubility>3.26e+00 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">0</paper-count> <sync-id>CED0115543</sync-id> <structure-inchikey>FBFATOOJCPDQOZ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000000000000000004000000000000000000000000000000000010000000000406000000000000000000000002000000000000000000000000000000000000000020000000000000000000000040000000000000010000000000000000100000000000000000000000000000000000000000000000000000000000000000000480000000000000100000000000000000000000004400000000000000080000000000000080000000100000000000000000080000000000002100000000000000000000000000000000400200000000000000000000000000000040000000000400000000000008000100000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���h��������(�������(�������`�������h��������(�������(������@(������@(�������h�������@h�������@h�������@(�������h�������@h��������� ��(��������� ��(��� ��h�� � h� �h���h�� ��h���h�B��������� �����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:12:32Z</structure-indexed-at> </compound>