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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-06-15 17:50:31 UTC
Update Date2017-10-23 19:15:45 UTC
HMDB IDHMDB0060603
Secondary Accession Numbers
  • HMDB60603
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
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

Biological role:

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 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.86 m³·mol⁻¹ChemAxon
Polarizability23.63 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-3910000000-5a7d8e1c427a0684b7b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-51d40a0d88672ba57ee6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000e-6890000000-c4383652f18b7b5930d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9330000000-8e259063340318b889edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-52423f69a78cf20e2ed2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-3290000000-0ce93ec4b0d763a36a3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-0ce57a264a8d0e33cc2aView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
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
      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