Ethoxzolamide (CHEM016697)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:40:46 UTC
Update Date2016-11-09 01:15:27 UTC
Accession NumberCHEM016697
Identification
Common NameEthoxzolamide
ClassSmall Molecule
DescriptionEthoxzolamide is a sulfonamide used as diuretic and in glaucoma. It inhibits carbonic anhydrase activity in proximal renal tubules to decrease reabsorption of water, sodium, potassium, bicarbonate. Its pharmacological activity thus confers the risk for hypokalemia.
Contaminant Sources
  • HMDB Contaminants - Urine
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-Ethoxy-2-benzothiazolesulfonamideChEBI
6-Ethoxy-benzothiazole-2-sulfonic acid amideChEBI
6-Ethoxybenzothiazole-2-sulfonamideChEBI
EthoxazolamideChEBI
EthoxyzolamideChEBI
CardraseKegg
6-Ethoxy-2-benzothiazolesulphonamideGenerator
6-Ethoxy-benzothiazole-2-sulfonate amideGenerator
6-Ethoxy-benzothiazole-2-sulphonate amideGenerator
6-Ethoxy-benzothiazole-2-sulphonic acid amideGenerator
6-Ethoxybenzothiazole-2-sulphonamideGenerator
6-Ethoxy-1,3-benzothiazole-2-sulfonamideHMDB
EtoxzolamideHMDB
EthamideHMDB
Chemical FormulaC9H10N2O3S2
Average Molecular Mass258.317 g/mol
Monoisotopic Mass258.013 g/mol
CAS Registry Number452-35-7
IUPAC Name6-ethoxy-1,3-benzothiazole-2-sulfonamide
Traditional Nameethoxzolamide
SMILESCCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O
InChI IdentifierInChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
InChI KeyOUZWUKMCLIBBOG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Alkyl aryl ether
  • Organosulfonic acid amide
  • Benzenoid
  • Azole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Thiazole
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.69 g/LALOGPS
logP1.87ALOGPS
logP1.6ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.51ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.97 m³·mol⁻¹ChemAxon
Polarizability25.27 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0fb9-1980000000-ec067e5e789b4033729aSpectrum
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
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0uk9-3900000000-26213ae94b481c876007Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0uk9-3900000000-26213ae94b481c876007Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0960000000-30176db233c762327bb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-0920000000-12f2a2d76e8d1872359cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-6900000000-150c9526ca35c5443818Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4930000000-03953ab2f5340a6bde83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5900000000-829e196c0d5d75dd73baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-3910000000-a39e42db3eb1f695354eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-8af0d07ca07343f13e17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-a6c40b0c6fafeaf3e12bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-1930000000-f047c1738e723ac089f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9150000000-98acc35e866c26644fd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9030000000-bb0adaec97d4ce4f9bd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9210000000-2862fcb806ab3f11f420Spectrum
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 IDDB00311
HMDB IDHMDB0014456
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEthoxzolamide
Chemspider ID3179
ChEBI ID101096
PubChem Compound ID3295
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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