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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:53:49 UTC
Update Date2019-07-23 06:35:23 UTC
HMDB IDHMDB0042026
Secondary Accession Numbers
  • HMDB42026
Metabolite Identification
Common NameTertatolol
DescriptionTertatolol (Artex, Artexal, Prenalex) is a medication in the class of beta blockers, used in the treatment of high blood pressure. It was discovered by the French pharmaceutical company Servier and is marketed in Europe.
Structure
Data?1563863723
Synonyms
ValueSource
ArtexChEMBL
PrenalexChEMBL
ArtexalChEMBL
Tertatolol, (+-)-isomerMeSH
Tertatolol hydrochlorideMeSH
Tertatolol hydrochloride, (+-)-isomerMeSH
Chemical FormulaC16H25NO2S
Average Molecular Weight295.44
Monoisotopic Molecular Weight295.160599739
IUPAC Name1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol
Traditional Name1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol
CAS Registry Number83688-84-0
SMILES
CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2
InChI Identifier
InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
InChI KeyHTWFXPCUFWKXOP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiochromanes
Sub ClassNot Available
Direct ParentThiochromanes
Alternative Parents
Substituents
  • Thiochromane
  • 1-benzothiopyran
  • Benzothiopyran
  • Aryl thioether
  • Alkyl aryl ether
  • Alkylarylthioether
  • Benzenoid
  • Thiopyran
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Secondary aliphatic amine
  • Ether
  • Secondary amine
  • Thioether
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP2.92ALOGPS
logP2.88ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.09ChemAxon
pKa (Strongest Basic)9.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity85.73 m³·mol⁻¹ChemAxon
Polarizability34.15 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0awi-9540000000-7d57643b63964f828ea8JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-014r-9422000000-2d54026f400ec64bfd32JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1390000000-ae3ce878838968f76839JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0081-9680000000-d4fc4c84a0c48486ccbdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fka-9700000000-1a6cbc2f8a0c1f6f4396JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-1790000000-ff7edc1a100ffbc2f7ecJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-ca3efb4d8713dd4a6b42JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-5900000000-d3257f3e809ce5024396JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID33875
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTertatolol
METLIN IDNot Available
PubChem Compound36920
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available