46305 <common-name>iotrolan</common-name> <description nil="true"/> <cas>79770-24-4</cas> <pubchem-id>3738</pubchem-id> <chemical-formula>C37H48I6N6O18</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">2016-06-03T12:55:50Z</created-at> <updated-at type="dateTime">2026-05-14T19:06:13Z</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>DB09487</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(C(=O)CC(=O)N(C)C1=C(I)C(C(O)=NC(CO)C(O)CO)=C(I)C(C(O)=NC(CO)C(O)CO)=C1I)C1=C(I)C(C(O)=NC(CO)C(O)CO)=C(I)C(C(O)=NC(CO)C(O)CO)=C1I</moldb-smiles> <moldb-formula>C37H48I6N6O18</moldb-formula> <moldb-inchi>InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)</moldb-inchi> <moldb-inchikey>XUHXFSYUBXNTHU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1626.242</moldb-average-mass> <moldb-mono-mass type="decimal">1625.72933</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-3.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>3607</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>CHEM045200</chemdb-id> <dsstox-id>DTXSID0023165</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>UBA</stoff-ident-origin> <stoff-ident-id>SI00007491</stoff-ident-id> <susdat-id>NS00005779</susdat-id> <iupac>2,4,6-triiodo-5-{N-methyl-2-[methyl({2,4,6-triiodo-3,5-bis[(1,3,4-trihydroxybutan-2-yl)carbamoyl]phenyl})carbamoyl]acetamido}-N1,N3-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide</iupac> <moldb-polar-surface-area>413.74000000000007</moldb-polar-surface-area> <moldb-refractivity>292.80559999999974</moldb-refractivity> <moldb-polarizability>115.6750000968574</moldb-polarizability> <moldb-rotatable-bond-count>24</moldb-rotatable-bond-count> <moldb-acceptor-count>22</moldb-acceptor-count> <moldb-donor-count>16</moldb-donor-count> <moldb-pka-strongest-acidic>5.339915935611278</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.4587357801569487</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-2.07</moldb-alogps-logp> <moldb-alogps-logs>-3.98</moldb-alogps-logs> <moldb-alogps-solubility>1.69e-01 g/l</moldb-alogps-solubility> </compound>