Iopanoic acid

Identification

Name
Iopanoic acid
Accession Number
DB08946
Type
Small Molecule
Groups
Approved, Withdrawn
Description

Iopanoic acid is an iodine-containing radiocontrast medium used in cholecystography.

Structure
Thumb
Synonyms
  • Acidum iopanoicum
  • Iodopanoic acid
Prescription Products
NameDosageStrengthRouteLabellerMarketing StartMarketing End
Telepaque - Tablet - 500mgTablet500 mgOralNycomed Imaging A.S.1999-06-012002-06-19Canada
Telepaque TabTablet500 mgOralSterling Winthrop Inc.1992-12-311996-09-10Canada
Telepaque Tab 500mgTablet500 mgOralSanofi1952-12-311997-07-30Canada
International/Other Brands
Colegraf (Estedi)
Categories
UNII
FE9794P71J
CAS number
96-83-3
Weight
Average: 570.9319
Monoisotopic: 570.800208893
Chemical Formula
C11H12I3NO2
InChI Key
OIRFJRBSRORBCM-UHFFFAOYSA-N
InChI
InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
IUPAC Name
2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid
SMILES
CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
  1. Renko K, Hoefig CS, Hiller F, Schomburg L, Kohrle J: Identification of iopanoic acid as substrate of type 1 deiodinase by a novel nonradioactive iodide-release assay. Endocrinology. 2012 May;153(5):2506-13. doi: 10.1210/en.2011-1863. Epub 2012 Mar 20. [PubMed:22434082]
External Links
KEGG Compound
C08217
PubChem Compound
3735
PubChem Substance
310264912
ChemSpider
3604
ChEBI
5951
ChEMBL
CHEMBL867
Wikipedia
Iopanoic_acid
ATC Codes
V08AC06 — Iopanoic acid

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
FormRouteStrength
TabletOral500 mg
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0138 mg/mLALOGPS
logP3.93ALOGPS
logP4.58ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)2.85ChemAxon
pKa (Strongest Basic)1.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.93 m3·mol-1ChemAxon
Polarizability36.91 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000t-3793000000-ce2a377b439948086344
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Sub Class
Not Available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Aniline and substituted anilines / Iodobenzenes / Aryl iodides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary amines / Organopnictogen compounds / Organoiodides / Organic oxides
show 2 more
Substituents
3-phenylpropanoic-acid / Aniline or substituted anilines / Halobenzene / Iodobenzene / Aryl halide / Aryl iodide / Monocyclic benzene moiety / Benzenoid / Amino acid or derivatives / Amino acid
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
monocarboxylic acid (CHEBI:5951)

Drug created on May 27, 2014 10:27 / Updated on November 02, 2018 06:56