3-Hydroxychlorpropamide (CHEM022044)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:18:27 UTC
Update Date2016-11-09 01:17:25 UTC
Accession NumberCHEM022044
Identification
Common Name3-Hydroxychlorpropamide
ClassSmall Molecule
Description3-Hydroxychlorpropamide is only found in individuals that have used or taken Chlorpropamide. 3-Hydroxychlorpropamide is a metabolite of Chlorpropamide. 3-hydroxychlorpropamide 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
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(4-Chloro-3-hydroxybenzenesulfonyl)propane-1-carbamimidateHMDB
N-(4-Chloro-3-hydroxybenzenesulphonyl)propane-1-carbamimidateHMDB
N-(4-Chloro-3-hydroxybenzenesulphonyl)propane-1-carbamimidic acidHMDB
Chemical FormulaC10H13ClN2O4S
Average Molecular Mass292.739 g/mol
Monoisotopic Mass292.028 g/mol
CAS Registry NumberNot Available
IUPAC Name1-(4-chloro-3-hydroxybenzenesulfonyl)-3-propylurea
Traditional Name1-(4-chloro-3-hydroxybenzenesulfonyl)-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)C1=CC(O)=C(Cl)C=C1
InChI IdentifierInChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)7-3-4-8(11)9(14)6-7/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)
InChI KeyRXFPYNAVFFDUJE-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
  • Benzenesulfonyl group
  • 2-chlorophenol
  • 2-halophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Sulfonylurea
  • Phenol
  • Aryl chloride
  • Aryl halide
  • Aminosulfonyl compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.48 g/LALOGPS
logP1.75ALOGPS
logP1.64ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.32ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.5 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.41 m³·mol⁻¹ChemAxon
Polarizability27.94 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-000x-9540000000-32a696ffbd1c5d5bbb9fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9521000000-b6821daf7262d34986d7Spectrum
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, Positivesplash10-0a4l-5190000000-20f50c3b74ff7ae8871dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9130000000-d1f48905062354513183Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-5724fbfec34c86c6818dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-1090000000-cea1129a5bbbf48d146dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1190000000-f87fcb79dfb309960a13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9650000000-c6092a0d50fbc4a970e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-75b008683a366c287095Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0390000000-e67eeff8dcd2506c5592Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9420000000-3bbf221122058c4fbc26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1390000000-533fc383547375697911Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-1910000000-6c2254e1941e1abead49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-4900000000-0632cd5babaead18b7faSpectrum
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 IDHMDB0014025
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 ID30776729
ChEBI ID143302
PubChem Compound ID131750724
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available