NAV

Acesulfame

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

Identification

Generic Name
Acesulfame
DrugBank Accession Number
DB16868
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 163.15
Monoisotopic: 162.993928819
Chemical Formula
C4H5NO4S
Synonyms
  • Acesulfame
  • Acesulfamo
  • Acetosulfame
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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
Acesulfame potassium23OV73Q5G955589-62-3WBZFUFAFFUEMEI-UHFFFAOYSA-M

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
MA3UYZ6K1H
CAS number
33665-90-6
InChI Key
YGCFIWIQZPHFLU-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
IUPAC Name
6-methyl-3,4-dihydro-1,2lambda6,3-oxathiazine-2,2,4-trione
SMILES
CC1=CC(=O)NS(=O)(=O)O1

References

General References
Not Available
Human Metabolome Database
HMDB0033585
ChemSpider
33607
BindingDB
50367132
RxNav
1310546
ChEBI
83501
ChEMBL
CHEMBL176687
ZINC
ZINC000002009976
PDBe Ligand
AUD
Wikipedia
Acesulfame_potassium
PDB Entries
5wg7 / 5wgp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentConstipation1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility11.4 mg/mLALOGPS
logP-0.1ALOGPS
logP-0.55Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.02Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.47 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity33.54 m3·mol-1Chemaxon
Polarizability13.33 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-0il0-9800000000-603bae246370fd3011cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-869d01d73e979025183b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9700000000-6d6864ae619723ac991b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-bd38b9d5a91acf041b08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-3313cf259bf7aeabb2f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-0237cf373da02179189f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.6549768
predicted
DarkChem Lite v0.1.0
[M-H]-130.7975768
predicted
DarkChem Lite v0.1.0
[M-H]-124.08269
predicted
DeepCCS 1.0 (2019)
[M+H]+131.8931768
predicted
DarkChem Lite v0.1.0
[M+H]+131.9169768
predicted
DarkChem Lite v0.1.0
[M+H]+127.45593
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.9283768
predicted
DarkChem Lite v0.1.0
[M+Na]+130.9543768
predicted
DarkChem Lite v0.1.0
[M+Na]+136.40218
predicted
DeepCCS 1.0 (2019)

Drug created at July 26, 2022 18:19 / Updated at December 13, 2022 10:46