Iotroxic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Iotroxic acid
Accession Number
DB08945
Type
Small Molecule
Groups
Experimental, Withdrawn
Description

Iotroxic acid is a contrast medium molecule.

Structure
Thumb
Synonyms
  • Acido iotroxico
  • Acidum iotroxicum
External IDs
SH 213 AB / SH-213AB
Product Ingredients
IngredientUNIICASInChI Key
Iotroxate meglumine389136RRO068890-05-1WLQIGBUDSUVJCO-WZTVWXICSA-N
International/Other Brands
Biliscopin (Bayer Schering) / Biliscopin DIC (Bayer Yakuhin)
Categories
UNII
84C5PTP9X6
CAS number
51022-74-3
Weight
Average: 1215.8131
Monoisotopic: 1215.528040704
Chemical Formula
C22H18I6N2O9
InChI Key
JXMIBUGMYLQZGO-UHFFFAOYSA-N
InChI
InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
IUPAC Name
3-{11-[(3-carboxy-2,4,6-triiodophenyl)-C-hydroxycarbonimidoyl]-2-hydroxy-4,7,10-trioxa-1-azaundec-1-en-1-yl}-2,4,6-triiodobenzoic acid
SMILES
OC(COCCOCCOCC(O)=NC1=C(I)C=C(I)C(C(O)=O)=C1I)=NC1=C(I)C=C(I)C(C(O)=O)=C1I

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
Not Available
External Links
ChemSpider
3609
ChEBI
31716
ChEMBL
CHEMBL1651905
Wikipedia
Iotroxic_acid
ATC Codes
V08AC02 — Iotroxic acid

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00693 mg/mLALOGPS
logP3.64ALOGPS
logP8.2ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)2.66ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area167.47 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity200.02 m3·mol-1ChemAxon
Polarizability80.05 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
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

Taxonomy

Description
This compound 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Acylaminobenzoic acid and derivatives
Alternative Parents
2-halobenzoic acids / 4-halobenzoic acids / Halobenzoic acids / Anilides / Benzoic acids / 1-carboxy-2-haloaromatic compounds / N-arylamides / Benzoyl derivatives / Iodobenzenes / Aryl iodides
show 9 more
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 / Anilide / Benzoic acid / N-arylamide
show 25 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on May 27, 2014 10:02 / Updated on November 02, 2018 09:14