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Record Information
Version3.6
Creation Date2013-06-15 17:50:31 UTC
Update Date2017-03-02 22:05:15 UTC
HMDB IDHMDB60603
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-acetyl zonisamide
DescriptionN-acetyl zonisamide is a metabolite of zonisamide. Zonisamide is a sulfonamide anticonvulsant approved for use as an adjunctive therapy in adults with partial-onset seizures for adults; infantile spasm, mixed seizure types of Lennox-Gastaut syndrome, myoclonic, and generalized tonic clonic seizure. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H10N2O4S
Average Molecular Weight254.262
Monoisotopic Molecular Weight254.036127508
IUPAC NameN-(1,2-benzoxazol-3-ylmethanesulfonyl)acetamide
Traditional NameN-(1,2-benzoxazol-3-ylmethanesulfonyl)acetamide
CAS Registry Number68936-43-6
SMILES
CC(=O)NS(=O)(=O)CC1=NOC2=C1C=CC=C2
InChI Identifier
InChI=1S/C10H10N2O4S/c1-7(13)12-17(14,15)6-9-8-4-2-3-5-10(8)16-11-9/h2-5H,6H2,1H3,(H,12,13)
InChI KeyHXFUTAFSEXINIW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassBenzisoxazoles
Direct ParentBenzisoxazoles
Alternative Parents
Substituents
  • Benzisoxazole
  • Benzenoid
  • Azole
  • Isoxazole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Acetamide
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Azacycle
  • Oxacycle
  • Carbonyl group
  • Organic nitrogen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.34 mg/mLALOGPS
logP0.68ALOGPS
logP0.099ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.27 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.86 m3·mol-1ChemAxon
Polarizability23.63 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
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
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00923
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDNot Available
      KNApSAcK IDNot Available
      Chemspider IDNot Available
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG IDNot Available
      Wikipedia LinkNot Available
      NuGOwiki LinkHMDB60603
      Metagene LinkHMDB60603
      METLIN IDNot Available
      PubChem Compound10467478
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available