6-Hydroxygliclazide (CHEM022046)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:18:29 UTC
Update Date2016-11-09 01:17:25 UTC
Accession NumberCHEM022046
Identification
Common Name6-Hydroxygliclazide
ClassSmall Molecule
Description6-Hydroxygliclazide is only found in individuals that have used or taken Gliclazide. 6-Hydroxygliclazide is a metabolite of Gliclazide. 6-hydroxygliclazide belongs to the family of Benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N'-{4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulfonyl)carbamimidateHMDB
N'-{4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulphonyl)carbamimidateHMDB
N'-{4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulphonyl)carbamimidic acidHMDB
Chemical FormulaC15H21N3O4S
Average Molecular Mass339.410 g/mol
Monoisotopic Mass339.125 g/mol
CAS Registry NumberNot Available
IUPAC Name3-{4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-1-(4-methylbenzenesulfonyl)urea
Traditional Name3-{4-hydroxy-hexahydro-1H-cyclopenta[c]pyrrol-2-yl}-1-(4-methylbenzenesulfonyl)urea
SMILESCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCC(O)C2C1
InChI IdentifierInChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)
InChI KeyVUUZEWXIRFGRFE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Tosyl compound
  • Benzenesulfonyl group
  • Toluene
  • Sulfonylurea
  • Cyclic alcohol
  • Pyrrolidine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Secondary alcohol
  • Hydrazone
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP0.26ALOGPS
logP0.39ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.07ChemAxon
pKa (Strongest Basic)1.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.74 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity85.45 m³·mol⁻¹ChemAxon
Polarizability35.06 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9324000000-a28ee1fa2e92b97e3643Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9203000000-93fd2491dccf1982b95cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0809000000-04d7156af0eb7b5b843bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i3-0900000000-ad20fe5d2aedd553a55fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05e9-9600000000-594162e6a1fe44a59e17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-0819000000-1338b6e41f7f38fb76b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-1900000000-bef805d6dca8751768dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-9800000000-2267e116ea5a0ab177abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0209000000-d04b6cd252bbc7dd071fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2911000000-cdcf284e6f5edd08f307Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5910000000-5ff135bfbf298be73a11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0409000000-51fbe4f7f2c3f0b17934Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6907000000-4c508423c96c60aeaf9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9200000000-9c6b4efd6789b9768ea5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0014028
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35032784
ChEBI IDNot Available
PubChem Compound ID75051323
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available