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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:51:58 UTC
HMDB IDHMDB0015420
Secondary Accession Numbers
  • HMDB15420
Metabolite Identification
Common NameQuinethazone
DescriptionQuinethazone is only found in individuals that have used or taken this drug. It is a thiazide diuretic used to treat hypertension. Common side effects include dizziness, dry mouth, nausea, and low potassium levels.As a diuretic, quinethazone inhibits active chloride reabsorption at the early distal tubule via the Na-Cl cotransporter, resulting in an increase in the excretion of sodium, chloride, and water. Thiazides like quinethazone also inhibit sodium ion transport across the renal tubular epithelium through binding to the thiazide sensitive sodium-chloride transporter. This results in an increase in potassium excretion via the sodium-potassium exchange mechanism. The antihypertensive mechanism of quinethazone is less well understood although it may be mediated through its action on carbonic anhydrases in the smooth muscle or through its action on the large-conductance calcium-activated potassium (KCa) channel, also found in the smooth muscle.
Structure
Data?1582753295
Synonyms
ValueSource
7-Chloro-2-ethyl-1,2,3,4-tetrahydro-4-oxo-6-quinazolinesulfonamideChEBI
HydromoxKegg
7-Chloro-2-ethyl-1,2,3,4-tetrahydro-4-oxo-6-quinazolinesulphonamideGenerator
ChinetazoneHMDB
ChinethazonumHMDB
QuinethazonHMDB
Quinethazone, (-)-isomerHMDB
Quinethazone, (+)-isomerHMDB
Quinethazone, (+-)-isomerHMDB
Chemical FormulaC10H12ClN3O3S
Average Molecular Weight289.739
Monoisotopic Molecular Weight289.028789662
IUPAC Name7-chloro-2-ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
Traditional Namequinethazone
CAS Registry Number73-49-4
SMILES
CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
InChI Identifier
InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)
InChI KeyAGMMTXLNIQSRCG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • Secondary aliphatic/aromatic amine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Vinylogous amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Secondary amine
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point251 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.51 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.51 g/LALOGPS
logP1.6ALOGPS
logP1.19ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area101.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.34 m³·mol⁻¹ChemAxon
Polarizability27.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+163.31430932474
DeepCCS[M-H]-160.95630932474
DeepCCS[M-2H]-193.84230932474
DeepCCS[M+Na]+169.40730932474
AllCCS[M+H]+162.132859911
AllCCS[M+H-H2O]+158.732859911
AllCCS[M+NH4]+165.332859911
AllCCS[M+Na]+166.232859911
AllCCS[M-H]-158.532859911
AllCCS[M+Na-2H]-158.632859911
AllCCS[M+HCOO]-158.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QuinethazoneCCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O3919.5Standard polar33892256
QuinethazoneCCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O2690.2Standard non polar33892256
QuinethazoneCCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O3032.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Quinethazone,1TMS,isomer #1CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N12757.7Semi standard non polar33892256
Quinethazone,1TMS,isomer #1CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N12690.8Standard non polar33892256
Quinethazone,1TMS,isomer #1CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N13791.3Standard polar33892256
Quinethazone,1TMS,isomer #2CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)N1[Si](C)(C)C2657.6Semi standard non polar33892256
Quinethazone,1TMS,isomer #2CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)N1[Si](C)(C)C2736.9Standard non polar33892256
Quinethazone,1TMS,isomer #2CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)N1[Si](C)(C)C4080.2Standard polar33892256
Quinethazone,1TMS,isomer #3CCC1NC(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C2665.3Semi standard non polar33892256
Quinethazone,1TMS,isomer #3CCC1NC(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C2784.2Standard non polar33892256
Quinethazone,1TMS,isomer #3CCC1NC(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C4005.9Standard polar33892256
Quinethazone,2TMS,isomer #1CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2C(=O)N1[Si](C)(C)C2665.7Semi standard non polar33892256
Quinethazone,2TMS,isomer #1CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2C(=O)N1[Si](C)(C)C2756.1Standard non polar33892256
Quinethazone,2TMS,isomer #1CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2C(=O)N1[Si](C)(C)C3501.5Standard polar33892256
Quinethazone,2TMS,isomer #2CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N12736.5Semi standard non polar33892256
Quinethazone,2TMS,isomer #2CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N12838.3Standard non polar33892256
Quinethazone,2TMS,isomer #2CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N13694.6Standard polar33892256
Quinethazone,2TMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C2638.6Semi standard non polar33892256
Quinethazone,2TMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C2800.3Standard non polar33892256
Quinethazone,2TMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C3416.9Standard polar33892256
Quinethazone,2TMS,isomer #4CCC1N([Si](C)(C)C)C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C2562.8Semi standard non polar33892256
Quinethazone,2TMS,isomer #4CCC1N([Si](C)(C)C)C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C2835.9Standard non polar33892256
Quinethazone,2TMS,isomer #4CCC1N([Si](C)(C)C)C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C3677.4Standard polar33892256
Quinethazone,3TMS,isomer #1CCC1N([Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C2564.8Semi standard non polar33892256
Quinethazone,3TMS,isomer #1CCC1N([Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C2928.2Standard non polar33892256
Quinethazone,3TMS,isomer #1CCC1N([Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C3098.8Standard polar33892256
Quinethazone,3TMS,isomer #2CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C(=O)N1[Si](C)(C)C2664.5Semi standard non polar33892256
Quinethazone,3TMS,isomer #2CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C(=O)N1[Si](C)(C)C2923.4Standard non polar33892256
Quinethazone,3TMS,isomer #2CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C(=O)N1[Si](C)(C)C3428.7Standard polar33892256
Quinethazone,3TMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C2663.3Semi standard non polar33892256
Quinethazone,3TMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C2965.9Standard non polar33892256
Quinethazone,3TMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C3347.6Standard polar33892256
Quinethazone,4TMS,isomer #1CCC1N([Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C2615.1Semi standard non polar33892256
Quinethazone,4TMS,isomer #1CCC1N([Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C3107.1Standard non polar33892256
Quinethazone,4TMS,isomer #1CCC1N([Si](C)(C)C)C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C3113.1Standard polar33892256
Quinethazone,1TBDMS,isomer #1CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N13016.1Semi standard non polar33892256
Quinethazone,1TBDMS,isomer #1CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N12946.9Standard non polar33892256
Quinethazone,1TBDMS,isomer #1CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N13838.3Standard polar33892256
Quinethazone,1TBDMS,isomer #2CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)N1[Si](C)(C)C(C)(C)C2960.6Semi standard non polar33892256
Quinethazone,1TBDMS,isomer #2CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)N1[Si](C)(C)C(C)(C)C2963.7Standard non polar33892256
Quinethazone,1TBDMS,isomer #2CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)N1[Si](C)(C)C(C)(C)C4147.3Standard polar33892256
Quinethazone,1TBDMS,isomer #3CCC1NC(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C2963.8Semi standard non polar33892256
Quinethazone,1TBDMS,isomer #3CCC1NC(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3000.0Standard non polar33892256
Quinethazone,1TBDMS,isomer #3CCC1NC(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C4099.3Standard polar33892256
Quinethazone,2TBDMS,isomer #1CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2C(=O)N1[Si](C)(C)C(C)(C)C3143.1Semi standard non polar33892256
Quinethazone,2TBDMS,isomer #1CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2C(=O)N1[Si](C)(C)C(C)(C)C3275.2Standard non polar33892256
Quinethazone,2TBDMS,isomer #1CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2C(=O)N1[Si](C)(C)C(C)(C)C3551.9Standard polar33892256
Quinethazone,2TBDMS,isomer #2CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N13217.4Semi standard non polar33892256
Quinethazone,2TBDMS,isomer #2CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N13344.5Standard non polar33892256
Quinethazone,2TBDMS,isomer #2CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N13710.3Standard polar33892256
Quinethazone,2TBDMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3147.3Semi standard non polar33892256
Quinethazone,2TBDMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3314.5Standard non polar33892256
Quinethazone,2TBDMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3506.4Standard polar33892256
Quinethazone,2TBDMS,isomer #4CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3102.2Semi standard non polar33892256
Quinethazone,2TBDMS,isomer #4CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3316.5Standard non polar33892256
Quinethazone,2TBDMS,isomer #4CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3753.9Standard polar33892256
Quinethazone,3TBDMS,isomer #1CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3255.2Semi standard non polar33892256
Quinethazone,3TBDMS,isomer #1CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3697.2Standard non polar33892256
Quinethazone,3TBDMS,isomer #1CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3331.9Standard polar33892256
Quinethazone,3TBDMS,isomer #2CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(=O)N1[Si](C)(C)C(C)(C)C3370.8Semi standard non polar33892256
Quinethazone,3TBDMS,isomer #2CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(=O)N1[Si](C)(C)C(C)(C)C3688.6Standard non polar33892256
Quinethazone,3TBDMS,isomer #2CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(=O)N1[Si](C)(C)C(C)(C)C3547.9Standard polar33892256
Quinethazone,3TBDMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3383.0Semi standard non polar33892256
Quinethazone,3TBDMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3721.7Standard non polar33892256
Quinethazone,3TBDMS,isomer #3CCC1NC(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3507.9Standard polar33892256
Quinethazone,4TBDMS,isomer #1CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3515.1Semi standard non polar33892256
Quinethazone,4TBDMS,isomer #1CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C4097.6Standard non polar33892256
Quinethazone,4TBDMS,isomer #1CCC1N([Si](C)(C)C(C)(C)C)C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C3369.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinethazone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2390000000-828ade4d50b30315d5462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinethazone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinethazone LC-ESI-qTof , Positive-QTOFsplash10-01ox-1920000000-83ac1cb82abae8f213172017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinethazone , positive-QTOFsplash10-01ox-1920000000-83ac1cb82abae8f213172017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 10V, Positive-QTOFsplash10-0006-0090000000-819817f5299ed4a5a5a42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 20V, Positive-QTOFsplash10-0006-0190000000-9138a4434d98f1a3deac2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 40V, Positive-QTOFsplash10-0kbf-2930000000-51b4c473f0cc943f8e172016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 10V, Negative-QTOFsplash10-000i-0090000000-cf5cacd5585af23c7d982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 20V, Negative-QTOFsplash10-002o-9030000000-f28a258ec9dcb0de88ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 40V, Negative-QTOFsplash10-004i-9000000000-2a66bcada53964eb7a812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 10V, Positive-QTOFsplash10-0006-0090000000-17e11cf047e40868380e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 20V, Positive-QTOFsplash10-0006-0090000000-ed1a8b3aadacabbbf4402021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 40V, Positive-QTOFsplash10-001i-0790000000-9af5ce63b502272e04bc2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 10V, Negative-QTOFsplash10-000i-0090000000-e0705486245b4c3a17652021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 20V, Negative-QTOFsplash10-000i-2090000000-bef3e96ae135368141a62021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinethazone 40V, Negative-QTOFsplash10-0059-9300000000-5d3c830489a4dffde7452021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01325 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01325 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01325
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6068
KEGG Compound IDC07342
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinethazone
METLIN IDNot Available
PubChem Compound6307
PDB IDNot Available
ChEBI ID8717
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in carbonate dehydratase activity
Specific function:
Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:
CA1
Uniprot ID:
P00915
Molecular weight:
28870.0
References
  1. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Sulfonamide diuretics revisited--old leads for new applications? Org Biomol Chem. 2008 Jul 21;6(14):2499-506. doi: 10.1039/b800767e. Epub 2008 May 29. [PubMed:18600270 ]
  2. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Interaction of indapamide and related diuretics with 12 mammalian isozymes and X-ray crystallographic studies for the indapamide-isozyme II adduct. Bioorg Med Chem Lett. 2008 Apr 15;18(8):2567-73. doi: 10.1016/j.bmcl.2008.03.051. Epub 2008 Mar 20. [PubMed:18374572 ]
  3. Supuran CT: Diuretics: from classical carbonic anhydrase inhibitors to novel applications of the sulfonamides. Curr Pharm Des. 2008;14(7):641-8. [PubMed:18336309 ]
General function:
Involved in carbonate dehydratase activity
Specific function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.
Gene Name:
CA2
Uniprot ID:
P00918
Molecular weight:
29245.895
References
  1. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Sulfonamide diuretics revisited--old leads for new applications? Org Biomol Chem. 2008 Jul 21;6(14):2499-506. doi: 10.1039/b800767e. Epub 2008 May 29. [PubMed:18600270 ]
  2. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Interaction of indapamide and related diuretics with 12 mammalian isozymes and X-ray crystallographic studies for the indapamide-isozyme II adduct. Bioorg Med Chem Lett. 2008 Apr 15;18(8):2567-73. doi: 10.1016/j.bmcl.2008.03.051. Epub 2008 Mar 20. [PubMed:18374572 ]
  3. Supuran CT: Diuretics: from classical carbonic anhydrase inhibitors to novel applications of the sulfonamides. Curr Pharm Des. 2008;14(7):641-8. [PubMed:18336309 ]
General function:
Involved in transport
Specific function:
Electrically silent transporter system. Mediates sodium and chloride reabsorption
Gene Name:
SLC12A3
Uniprot ID:
P55017
Molecular weight:
113124.0
References
  1. Duarte JD, Cooper-DeHoff RM: Mechanisms for blood pressure lowering and metabolic effects of thiazide and thiazide-like diuretics. Expert Rev Cardiovasc Ther. 2010 Jun;8(6):793-802. doi: 10.1586/erc.10.27. [PubMed:20528637 ]
  2. Gamba G: The thiazide-sensitive Na+-Cl- cotransporter: molecular biology, functional properties, and regulation by WNKs. Am J Physiol Renal Physiol. 2009 Oct;297(4):F838-48. doi: 10.1152/ajprenal.00159.2009. Epub 2009 May 27. [PubMed:19474192 ]
  3. Ellison DH: The thiazide-sensitive na-cl cotransporter and human disease: reemergence of an old player. J Am Soc Nephrol. 2003 Feb;14(2):538-40. [PubMed:12538756 ]
  4. Ko B, Hoover RS: Molecular physiology of the thiazide-sensitive sodium-chloride cotransporter. Curr Opin Nephrol Hypertens. 2009 Sep;18(5):421-7. doi: 10.1097/MNH.0b013e32832f2fcb. [PubMed:19636250 ]

Transporters

General function:
Involved in transport
Specific function:
Electrically silent transporter system. Mediates sodium and chloride reabsorption. Plays a vital role in the regulation of ionic balance and cell volume
Gene Name:
SLC12A2
Uniprot ID:
P55011
Molecular weight:
131445.8
References
  1. Duarte JD, Cooper-DeHoff RM: Mechanisms for blood pressure lowering and metabolic effects of thiazide and thiazide-like diuretics. Expert Rev Cardiovasc Ther. 2010 Jun;8(6):793-802. doi: 10.1586/erc.10.27. [PubMed:20528637 ]
  2. Gamba G: The thiazide-sensitive Na+-Cl- cotransporter: molecular biology, functional properties, and regulation by WNKs. Am J Physiol Renal Physiol. 2009 Oct;297(4):F838-48. doi: 10.1152/ajprenal.00159.2009. Epub 2009 May 27. [PubMed:19474192 ]
  3. Ellison DH: The thiazide-sensitive na-cl cotransporter and human disease: reemergence of an old player. J Am Soc Nephrol. 2003 Feb;14(2):538-40. [PubMed:12538756 ]
  4. Ko B, Hoover RS: Molecular physiology of the thiazide-sensitive sodium-chloride cotransporter. Curr Opin Nephrol Hypertens. 2009 Sep;18(5):421-7. doi: 10.1097/MNH.0b013e32832f2fcb. [PubMed:19636250 ]
General function:
Involved in transport
Specific function:
Electrically silent transporter system. Mediates sodium and chloride reabsorption. Plays a vital role in the regulation of ionic balance and cell volume
Gene Name:
SLC12A1
Uniprot ID:
Q13621
Molecular weight:
121449.1
References
  1. Duarte JD, Cooper-DeHoff RM: Mechanisms for blood pressure lowering and metabolic effects of thiazide and thiazide-like diuretics. Expert Rev Cardiovasc Ther. 2010 Jun;8(6):793-802. doi: 10.1586/erc.10.27. [PubMed:20528637 ]
  2. Gamba G: The thiazide-sensitive Na+-Cl- cotransporter: molecular biology, functional properties, and regulation by WNKs. Am J Physiol Renal Physiol. 2009 Oct;297(4):F838-48. doi: 10.1152/ajprenal.00159.2009. Epub 2009 May 27. [PubMed:19474192 ]
  3. Ellison DH: The thiazide-sensitive na-cl cotransporter and human disease: reemergence of an old player. J Am Soc Nephrol. 2003 Feb;14(2):538-40. [PubMed:12538756 ]
  4. Ko B, Hoover RS: Molecular physiology of the thiazide-sensitive sodium-chloride cotransporter. Curr Opin Nephrol Hypertens. 2009 Sep;18(5):421-7. doi: 10.1097/MNH.0b013e32832f2fcb. [PubMed:19636250 ]