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

Identification
NameAcetrizoic acid
Accession NumberDB09347
TypeSmall Molecule
GroupsApproved
Description

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

Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients
IngredientUNIICASInChI KeyDetails
Acetrizoate sodium5GF4B2I1DD 129-63-5UCPVOMHRDXMAIZ-UHFFFAOYSA-MDetails
ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII24256BQV7M
CAS numberNot Available
WeightAverage: 556.864
Monoisotopic: 556.74818
Chemical FormulaC9H6I3NO3
InChI KeyGNOGSFBXBWBTIG-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesV08AA07 — Acetrizoic acid
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Properties
StateSolid
Experimental PropertiesNot 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 featuresNot Available
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative ParentsP-haloacetanilides / O-haloacetanilides / 2-halobenzoic acids / 4-halobenzoic acids / Halobenzoic acids / N-acetylarylamines / Benzoic acids / 1-carboxy-2-haloaromatic compounds / Benzoyl derivatives / Iodobenzenes
SubstituentsAcylaminobenzoic 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
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsaminobenzoic acid (CHEBI:34521 )
Drug created on November 27, 2015 14:42 / Updated on September 01, 2017 12:05