17844 <common-name>Ioxaglic acid</common-name> <description nil="true"/> <cas>59017-64-0</cas> <pubchem-id>3742</pubchem-id> <chemical-formula>C24H21I6N5O8</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">2016-05-22T03:42:02Z</created-at> <updated-at type="dateTime">2026-05-14T19:05:01Z</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>DB09313</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>CNC(=O)C1=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C2I)=C(I)C(N(C)C(C)=O)=C1I</moldb-smiles> <moldb-formula>C24H21I6N5O8</moldb-formula> <moldb-inchi>InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)</moldb-inchi> <moldb-inchikey>TYYBFXNZMFNZJT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1268.886</moldb-average-mass> <moldb-mono-mass type="decimal">1268.56583</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.75</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>3611</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>CHEM016739</chemdb-id> <dsstox-id>DTXSID5023166</dsstox-id> <toxcast-id>23166</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00006189</susdat-id> <iupac>3-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(2-{[2,4,6-triiodo-3-(methylcarbamoyl)-5-(N-methylacetamido)phenyl]formamido}acetamido)benzoic acid</iupac> <moldb-polar-surface-area>194.24</moldb-polar-surface-area> <moldb-refractivity>214.0476</moldb-refractivity> <moldb-polarizability>82.93509389555392</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>2.131862280153717</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.6662596357359174</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>0.58</moldb-alogps-logp> <moldb-alogps-logs>-4.92</moldb-alogps-logs> <moldb-alogps-solubility>1.52e-02 g/l</moldb-alogps-solubility> </compound>