7-Hydroxygliclazide (CHEM022045)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:18:28 UTC
Update Date2026-08-28 14:12:48 UTC
Accession NumberCHEM022045
Identification
Common Name7-Hydroxygliclazide
ClassSmall Molecule
Description7-Hydroxygliclazide is only found in individuals that have used or taken Gliclazide. 7-Hydroxygliclazide is a metabolite of Gliclazide. 7-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 Type
  • PFAS
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N'-{5-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulfonyl)carbamimidateGenerator
N'-{5-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulphonyl)carbamimidateGenerator
N'-{5-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-N-(4-methylbenzenesulphonyl)carbamimidic acidGenerator
Chemical FormulaC15H21N3O4S
Average Molecular Mass339.410 g/mol
Monoisotopic Mass339.125 g/mol
CAS Registry NumberNot Available
IUPAC Name1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea
Traditional Name3-{5-hydroxy-hexahydro-1H-cyclopenta[c]pyrrol-2-yl}-1-(4-methylbenzenesulfonyl)urea
SMILESCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CC(O)CC2C1
InChI IdentifierInChI=1S/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)
InChI KeyJMHDCYDSYHLATB-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
  • Semicarbazide
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Carbonic acid derivative
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Alcohol
  • 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 Solubility0.52 g/LALOGPS
logP0.34ALOGPS
logP0.35ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.07ChemAxon
pKa (Strongest Basic)1.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.74 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity85.55 m³·mol⁻¹ChemAxon
Polarizability35.05 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, Positivesplash10-008c-9774000000-8f724efc313ac06d86d9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9304000000-3436c9e9e6fd8fd7f313Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0709000000-8c9535def8ed00ac5b56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i3-0900000000-e8a0757cc82cf776857aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi0-9600000000-b20a52c4b57786f735b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-0819000000-17712c4ca61a3cfed032Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-1900000000-c6595091321b61b8c1edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-8900000000-6e0f80a448ca31a802adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0409000000-a27d6e2e230d7eb66f69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6916000000-3b6ec609e9cadd5719ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9410000000-bd330ce295cbd4f6f1c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0109000000-34ad116c91da863db24bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1912000000-ba42435003deb49080d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5900000000-96565a3a22a17e00044fSpectrum
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 IDHMDB0014027
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID131750725
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available