20943 <common-name>Deferasirox</common-name> <description nil="true"/> <cas>201530-41-8</cas> <pubchem-id>214348</pubchem-id> <chemical-formula>C21H15N3O4</chemical-formula> <weight nil="true"/> <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">2016-05-22T06:33:40Z</created-at> <updated-at type="dateTime">2026-05-14T17:10:33Z</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>DB01609</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>OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O</moldb-smiles> <moldb-formula>C21H15N3O4</moldb-formula> <moldb-inchi>InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)</moldb-inchi> <moldb-inchikey>BOFQWVMAQOTZIW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">373.3615</moldb-average-mass> <moldb-mono-mass type="decimal">373.106255983</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.74</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10770206</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>CHEM019838</chemdb-id> <dsstox-id>DTXSID1048596</dsstox-id> <toxcast-id>48596</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00000461</susdat-id> <iupac>4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid</iupac> <moldb-polar-surface-area>108.47000000000001</moldb-polar-surface-area> <moldb-refractivity>125.3245</moldb-refractivity> <moldb-polarizability>38.5160719334766</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>4.548632270003958</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.18913719084658243</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>4.01</moldb-alogps-logp> <moldb-alogps-logs>-4.04</moldb-alogps-logs> <moldb-alogps-solubility>3.43e-02 g/l</moldb-alogps-solubility> </compound>