44296 <common-name>2,4,6-triiodo-5-[[[2-(1-methylethyl)-1,3-dioxan-5-yl]carbonyl]amino]-1,3-Benzenedicarbonyl dichloride</common-name> <description nil="true"/> <cas>128286-13-5</cas> <pubchem-id>19825447</pubchem-id> <chemical-formula>C16H14Cl2I3NO5</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">2016-06-03T10:41:06Z</created-at> <updated-at type="dateTime">2026-03-26T20:37:41Z</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(C)C1OCC(CO1)C(O)=NC1=C(I)C(C(Cl)=O)=C(I)C(C(Cl)=O)=C1I</moldb-smiles> <moldb-formula>C16H14Cl2I3NO5</moldb-formula> <moldb-inchi>InChI=1S/C16H14Cl2I3NO5/c1-5(2)16-26-3-6(4-27-16)15(25)22-12-10(20)7(13(17)23)9(19)8(11(12)21)14(18)24/h5-6,16H,3-4H2,1-2H3,(H,22,25)</moldb-inchi> <moldb-inchikey>XMXRYULKKLMYGH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">751.9</moldb-average-mass> <moldb-mono-mass type="decimal">750.73831</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM043191</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00002044</stoff-ident-id> <susdat-id>NS00002901</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>85.19000000000001</moldb-polar-surface-area> <moldb-refractivity>132.81420000000006</moldb-refractivity> <moldb-polarizability>51.23769029528039</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>2.9889121927578772</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.7944886338858298</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>4.03</moldb-alogps-logp> <moldb-alogps-logs>-5.25</moldb-alogps-logs> <moldb-alogps-solubility>4.20e-03 g/l</moldb-alogps-solubility> </compound>