Acetrizoic acid

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

Identification

Name
Acetrizoic acid
Accession Number
DB09347
Type
Small Molecule
Groups
Approved
Description

Acetrizoic acid is a high-osmolality, water-soluble, iodine-based radiographic contrast medium no longer in clinical use.

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Acetrizoate sodium5GF4B2I1DD129-63-5UCPVOMHRDXMAIZ-UHFFFAOYSA-M
Categories
UNII
24256BQV7M
CAS number
Not Available
Weight
Average: 556.864
Monoisotopic: 556.74818
Chemical Formula
C9H6I3NO3
InChI Key
GNOGSFBXBWBTIG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
IUPAC Name
3-acetamido-2,4,6-triiodobenzoic acid
SMILES
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C=C1I

Pharmacology

Indication
Not Available
Structured Indications
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
KEGG Compound
C14164
PubChem Compound
6806
PubChem Substance
310265221
ChemSpider
6547
ChEBI
34521
ChEMBL
CHEMBL1201327

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 Solubility0.0559 mg/mLALOGPS
logP3.03ALOGPS
logP3.66ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.33ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.26 m3·mol-1ChemAxon
Polarizability33.43 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

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
P-haloacetanilides / O-haloacetanilides / 2-halobenzoic acids / 4-halobenzoic acids / Halobenzoic acids / Benzoic acids / N-acetylarylamines / 1-carboxy-2-haloaromatic compounds / Benzoyl derivatives / Iodobenzenes
show 10 more
Substituents
Acylaminobenzoic acid or derivatives / O-haloacetanilide / P-haloacetanilide / Haloacetanilide / Acetanilide / 2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / 2-halobenzoic acid / 4-halobenzoic acid
show 29 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aminobenzoic acid (CHEBI:34521)

Drug created on November 27, 2015 14:42 / Updated on November 09, 2017 04:49