20139 <common-name>Alibendol</common-name> <description>Alibendol belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the chemical formula C13H17NO4 and an average molecular weight of 251.28 g/mol.</description> <cas>26750-81-2</cas> <pubchem-id>71916</pubchem-id> <chemical-formula>C13H17NO4</chemical-formula> <weight>251.28</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">2016-05-22T05:46:08Z</created-at> <updated-at type="dateTime">2026-08-19T01:12:37Z</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>DB20469</drugbank-id> <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>COC1=CC(CC=C)=CC(C(O)=NCCO)=C1O</moldb-smiles> <moldb-formula>C13H17NO4</moldb-formula> <moldb-inchi>InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)</moldb-inchi> <moldb-inchikey>UMJHTFHIQDEGKB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">251.282</moldb-average-mass> <moldb-mono-mass type="decimal">251.115758031</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>64927</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>CHEM019034</chemdb-id> <dsstox-id>DTXSID4046490</dsstox-id> <toxcast-id>46490</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00028185</susdat-id> <iupac>2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide</iupac> <moldb-polar-surface-area>82.28000000000002</moldb-polar-surface-area> <moldb-refractivity>69.57850000000002</moldb-refractivity> <moldb-polarizability>26.708844022222358</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>7.41514027478506</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.5154820744891104</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.41</moldb-alogps-logp> <moldb-alogps-logs>-2.71</moldb-alogps-logs> <moldb-alogps-solubility>4.94e-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">9</paper-count> <sync-id>CED0036600</sync-id> <structure-inchikey>UMJHTFHIQDEGKB-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000800000000010000080000000000000200002000000400004000000000000000000000000000004000000000000000000004000000000000000000000000000000000000100000000000000000300000004000011000000000000010000000040000000100000000000004008000000000000000000001000000040000100000000000000000000000000000000000000000000000000000000000000000000000200080000000000000000000000002000000000000080000000000000002000000000840000000000000000000000088020000000000800000000000000000040000000000000000000000020000100000004000000</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�B������� �������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:07:59Z</structure-indexed-at> </compound>