46304 <common-name>iobitridol</common-name> <description>iobitridol 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 C20H28I3N3O9. With an average molecular weight of 835.17 g/mol, iobitridol is a heavy molecule.</description> <cas>136949-58-1</cas> <pubchem-id>65985</pubchem-id> <chemical-formula>C20H28I3N3O9</chemical-formula> <weight>835.2</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">2016-06-03T12:55:47Z</created-at> <updated-at type="dateTime">2026-08-20T06:29:09Z</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>DB12407</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>CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(N=C(O)C(CO)CO)=C1I</moldb-smiles> <moldb-formula>C20H28I3N3O9</moldb-formula> <moldb-inchi>InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)</moldb-inchi> <moldb-inchikey>YLPBXIKWXNRACS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">835.169</moldb-average-mass> <moldb-mono-mass type="decimal">834.89596</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-1.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>59379</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>CHEM045199</chemdb-id> <dsstox-id>DTXSID90869865</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>UBA</stoff-ident-origin> <stoff-ident-id>SI00007490</stoff-ident-id> <susdat-id>NS00000423</susdat-id> <iupac>N1,N3-bis(2,3-dihydroxypropyl)-5-[3-hydroxy-2-(hydroxymethyl)propanamido]-2,4,6-triiodo-N1,N3-dimethylbenzene-1,3-dicarboxamide</iupac> <moldb-polar-surface-area>194.58999999999997</moldb-polar-surface-area> <moldb-refractivity>156.7676000000001</moldb-refractivity> <moldb-polarizability>61.718636377336004</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>3.412179791234964</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.772952159018144</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>-2.41</moldb-alogps-logp> <moldb-alogps-logs>-3.43</moldb-alogps-logs> <moldb-alogps-solubility>3.09e-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">679</paper-count> <sync-id>CED0009924</sync-id> <structure-inchikey>YLPBXIKWXNRACS-UHFFFAOYSA-N</structure-inchikey> 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