Iodipamide (CHEM016734)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:41:56 UTC
Update Date2016-11-09 01:15:27 UTC
Accession NumberCHEM016734
Identification
Common NameIodipamide
ClassSmall Molecule
DescriptionAn organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,3'-(Adipoyldiimino)bis(2,4,6-triiodobenzoic acid)ChEBI
AdipiodonChEBI
AdipiodonaChEBI
AdipiodonumChEBI
BilignostChEBI
BilignostumChEBI
BiligrafinChEBI
BiligrafineChEBI
BilipolinumChEBI
CholografinChEBI
CholospectChEBI
EndocistobilChEBI
EndographinChEBI
TransbilixChEBI
AdipiodoneKegg
3,3'-(Adipoyldiimino)bis(2,4,6-triiodobenzoate)Generator
3,3'-[(1,6-Dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)HMDB
IDBHMDB
Iodipamic acidHMDB
Chemical FormulaC20H14I6N2O6
Average Molecular Mass1139.762 g/mol
Monoisotopic Mass1139.512 g/mol
CAS Registry Number606-17-7
IUPAC Name3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid
Traditional Nameiodipamide
SMILESOC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I
InChI IdentifierInChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChI KeyFFINMCNLQNTKLU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative Parents
Substituents
  • Acylaminobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid
  • 4-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • Anilide
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • N-arylamide
  • Halobenzene
  • Iodobenzene
  • Dicarboxylic acid or derivatives
  • Aryl iodide
  • Aryl halide
  • Fatty acyl
  • Fatty amide
  • Vinylogous halide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organohalogen compound
  • Organoiodide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0031 g/LALOGPS
logP3.42ALOGPS
logP8.25ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)2.03ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.8 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity183.98 m³·mol⁻¹ChemAxon
Polarizability69.71 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900020000-b5a5aa037fa7d817df43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00tg-1800093000-021cd14ecd426c78058aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfs-6000190000-ab797bf6191c4bfd4c3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-9700010000-f76a1115bde515a53e50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p9-3900082000-899be96e35a30d50367aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1000190000-4b000454347cb3aa66afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-d4fd3411cd3835817df6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-d75e6488bde838e8c58eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066s-2000491102-1f7d63b3993a839ad99fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-bf652d3be877b9723043Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mx-9400000002-b23b5cd3f71e6c2ab474Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900110001-f542eee28a08a4f777eeSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB04711
HMDB IDHMDB0015581
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDIDB
Wikipedia LinkAdipiodone
Chemspider ID3608
ChEBI ID31176
PubChem Compound ID3739
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=13696912
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=437434
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=4403049
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=4406624
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6452104
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=678750
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=7105412
8. Lin SK, Moss AA, Riegelman S: Iodipamide kinetics: capacity-limited biliary excretion with simultaneous pseudo-first-order renal excretion. J Pharm Sci. 1977 Dec;66(12):1670-4.