NAV

Iotroxic acid

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

Identification

Generic Name
Iotroxic acid
DrugBank Accession Number
DB08945
Background

Iotroxic acid is a contrast medium molecule.

Type
Small Molecule
Groups
Experimental, Withdrawn
Structure
Similar Structures
Weight
Average: 1215.8131
Monoisotopic: 1215.528040704
Chemical Formula
C22H18I6N2O9
Synonyms
  • Acide iotroxique
  • Acido iotroxico
  • Acidum iotroxicum
  • Iotroxic acid
  • Iotroxinsaeure
External IDs
  • BRN 2800081
  • SH 213 AB
  • SH 213AB
  • SH-213AB
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Iotroxate meglumine389136RRO068890-05-1WLQIGBUDSUVJCO-WZTVWXICSA-N
International/Other Brands
Biliscopin (Bayer Schering) / Biliscopin DIC (Bayer Yakuhin)

Categories

ATC Codes
V08AC02 — Iotroxic acid
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-carboxy-2-haloaromatic compound / 2-halobenzoic acid / 2-halobenzoic acid or derivatives / 4-halobenzoic acid / 4-halobenzoic acid or derivatives / Acylaminobenzoic acid or derivatives / Anilide / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide
show 25 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
84C5PTP9X6
CAS number
51022-74-3
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-{2-[2-(2-{[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]methoxy}ethoxy)ethoxy]acetamido}-2,4,6-triiodobenzoic acid
SMILES
OC(=O)C1=C(I)C(NC(=O)COCCOCCOCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C(I)C=C1I

References

General References
Not Available
ChemSpider
3609
ChEBI
31716
ChEMBL
CHEMBL1651905
Wikipedia
Iotroxic_acid

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
SolutionParenteral
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0047 mg/mLALOGPS
logP3.42ALOGPS
logP6.74Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.02Chemaxon
pKa (Strongest Basic)-3.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area160.49 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity198.51 m3·mol-1Chemaxon
Polarizability77.53 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/MSsplash10-014i-0190012000-85e93a1f192e3659800c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dm-0490026000-12da0a64a23726568a57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mn-0230097000-dee0538f11b19342a750
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0200-0910121000-8647b0c7489e5ab3ae50
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-2010296000-6937dacccd66cd6ae7fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adj-0200195000-f97672958bd1b0df4bec
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-263.3937
predicted
DeepCCS 1.0 (2019)
[M+H]+265.78928
predicted
DeepCCS 1.0 (2019)
[M+Na]+271.7018
predicted
DeepCCS 1.0 (2019)

Drug created at May 27, 2014 16:02 / Updated at February 21, 2021 18:52