127809 <common-name>Iopentol</common-name> <description>Iopentol belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the chemical formula C20H28I3N3O9. With an average molecular weight of 835.16 g/mol, Iopentol is a heavy molecule. It is further classified as part of the benzenoids superclass.</description> <cas>89797-00-2</cas> <pubchem-id>56016</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">2026-04-06T11:52:46Z</created-at> <updated-at type="dateTime">2026-08-20T06:29:11Z</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>DB13861</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>COCC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I</moldb-smiles> <moldb-formula>C20H28I3N3O9</moldb-formula> <moldb-inchi>InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)</moldb-inchi> <moldb-inchikey>IUNJANQVIJDFTQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">835.1644</moldb-average-mass> <moldb-mono-mass type="decimal">834.8959735</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-1.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM123702</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00122370</susdat-id> <iupac>N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxy-3-methoxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzoic acids and derivatives</subklass> <paper-count type="integer">64</paper-count> <sync-id>CED0021818</sync-id> <structure-inchikey>IUNJANQVIJDFTQ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40040000000000000000800000000200000000000000000004000002100000000000000000000000000000000000000000000100000000000004000022000000000000000000000000200002000000000020040000000100000000000000000000010020010000000042000000004000000000000000100000000000000400400000010060000000000000000000000080000000000000000000000000000000000000000000000001000000080000000000000000000000000020200000000000000000000008200000001000000000000000000000000008000000000000000000000000000000080000000000000400000000000000400000044200000200</structure-fingerprint> 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