44147 <common-name>Benzoic acid, 3-amino-5-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-</common-name> <description nil="true"/> <cas>122731-59-3</cas> <pubchem-id>11767746</pubchem-id> <chemical-formula>C15H15I3N2O7</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">2016-06-03T10:33:13Z</created-at> <updated-at type="dateTime">2026-03-26T23:57:23Z</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 nil="true"/> <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>CC(=O)OCC(CN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N)=C1I)OC(C)=O</moldb-smiles> <moldb-formula>C15H15I3N2O7</moldb-formula> <moldb-inchi>InChI=1S/C15H15I3N2O7/c1-5(21)26-4-7(27-6(2)22)3-20-14(23)8-10(16)9(15(24)25)12(18)13(19)11(8)17/h7H,3-4,19H2,1-2H3,(H,20,23)(H,24,25)</moldb-inchi> <moldb-inchikey>ZNLVMZLCIIIYPV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">716.005</moldb-average-mass> <moldb-mono-mass type="decimal">715.80134</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>9942431</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>CHEM043042</chemdb-id> <dsstox-id>DTXSID40472000</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00001858</stoff-ident-id> <susdat-id>NS00005732</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>148.50999999999996</moldb-polar-surface-area> <moldb-refractivity>123.1567</moldb-refractivity> <moldb-polarizability>48.523196520507014</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>3.0748155153781926</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.0548995531599505</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.22</moldb-alogps-logp> <moldb-alogps-logs>-4.12</moldb-alogps-logs> <moldb-alogps-solubility>5.40e-02 g/l</moldb-alogps-solubility> </compound>