NAV

Iopentol

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

Identification

Generic Name
Iopentol
DrugBank Accession Number
DB13861
Background

Iopentol is used as a contrast medium.

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 835.1644
Monoisotopic: 834.895959769
Chemical Formula
C20H28I3N3O9
Synonyms
  • Iopentol
  • Iopentolum
External IDs
  • CPD-5411
  • CPD. 5411
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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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Categories

ATC Codes
V08AB08 — Iopentol
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
O-haloacetanilides / P-haloacetanilides / 2-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Iodobenzenes / Aryl iodides / Vinylogous halides / Acetamides
show 11 more
Substituents
2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Acetamide / Acetanilide / Acylaminobenzoic acid or derivatives / Alcohol / Anilide / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide
show 27 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7D6XWX076T
CAS number
89797-00-2
InChI Key
IUNJANQVIJDFTQ-UHFFFAOYSA-N
InChI
InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)
IUPAC Name
N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxy-3-methoxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES
COCC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

References

General References
Not Available
Human Metabolome Database
HMDB0041909
KEGG Drug
D04582
ChemSpider
50573
RxNav
27779
ChEBI
135893
ChEMBL
CHEMBL2104783
Wikipedia
Iopentol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Injection, solution
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.445 mg/mLALOGPS
logP-2.4ALOGPS
logP-1.3Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.73Chemaxon
pKa (Strongest Basic)-1.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area188.89 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity153.59 m3·mol-1Chemaxon
Polarizability62.41 Å3Chemaxon
Number of Rings1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014m-5000001920-67f8e403bd0b10c45d49
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0000000390-3fb33152f7761e47ffa2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-053u-0000002950-f2e6392bcab39ddaa93f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kk-2000000940-11182dc2df4dbdcf10be
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0l0f-0000000920-45c3cb4c8e2f85a59d48
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-2000001920-95f9898a701e97f4ad62
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00yj-1000009810-80d7936074bb524a0db1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.5450051
predicted
DarkChem Lite v0.1.0
[M-H]-229.20259
predicted
DeepCCS 1.0 (2019)
[M+H]+216.4524051
predicted
DarkChem Lite v0.1.0
[M+H]+231.5606
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.8211051
predicted
DarkChem Lite v0.1.0
[M+Na]+237.65373
predicted
DeepCCS 1.0 (2019)

Drug created at June 26, 2017 03:02 / Updated at February 21, 2021 18:54