5'-Hydroxytenoxicam (CHEM022053)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:18:35 UTC
Update Date2016-11-09 01:17:25 UTC
Accession NumberCHEM022053
Identification
Common Name5'-Hydroxytenoxicam
ClassSmall Molecule
Description5'-Hydroxytenoxicam is only found in individuals that have used or taken Tenoxicam. 5'-Hydroxytenoxicam is a metabolite of Tenoxicam. 5'-hydroxytenoxicam belongs to the family of Thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H11N3O5S2
Average Molecular Mass353.374 g/mol
Monoisotopic Mass353.014 g/mol
CAS Registry NumberNot Available
IUPAC Name(3Z)-3-{hydroxy[(5-hydroxypyridin-2-yl)amino]methylidene}-2-methyl-2H,3H,4H-1λ⁶-thieno[2,3-e][1,2]thiazine-1,1,4-trione
Traditional Name(3Z)-3-{hydroxy[(5-hydroxypyridin-2-yl)amino]methylidene}-2-methyl-1λ⁶-thieno[2,3-e][1,2]thiazine-1,1,4-trione
SMILESCN1\C(=C(/O)NC2=CC=C(O)C=N2)C(=O)C2=C(C=CS2)S1(=O)=O
InChI IdentifierInChI=1S/C13H11N3O5S2/c1-16-10(13(19)15-9-3-2-7(17)6-14-9)11(18)12-8(4-5-22-12)23(16,20)21/h2-6,17,19H,1H3,(H,14,15)/b13-10-
InChI KeyINPPRTDYEGRTIU-RAXLEYEMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienothiazines
Sub ClassNot Available
Direct ParentThienothiazines
Alternative Parents
Substituents
  • Thienothiazine
  • Aryl ketone
  • Secondary aliphatic/aromatic amine
  • Hydroxypyridine
  • Ortho-thiazine
  • Pyridine
  • Imidolactam
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Heteroaromatic compound
  • Organosulfonic acid or derivatives
  • Vinylogous amide
  • Vinylogous acid
  • Thiophene
  • Ketone
  • Alkanolamine
  • Secondary amine
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • 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 Solubility0.42 g/LALOGPS
logP1.32ALOGPS
logP0.92ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)4.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity95.04 m³·mol⁻¹ChemAxon
Polarizability31.93 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, Positivesplash10-0a4i-2931000000-8a124e621bd74aa5d477Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0abi-3629300000-fa2c519001a5160e74e1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-0629000000-cba3761c172aee44d636Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-615be0cd38e52a99673bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ri-6910000000-85f0c2e34e99e12adc2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0359000000-eafe38336b094b8117e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2591000000-5a03b2dff0c457dc4ffeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0592-6900000000-c9c734799e5e90d7f0f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0209000000-c78666639aad3edc6b12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pvi-1923000000-5ad9d4db111003f0f71aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06sr-7921000000-b6e0c33e6d8bc42e8724Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-0595000000-28ec55ebb2f50bd0ed2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0490000000-b0e6474150f8a30dee57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9850000000-d8788144777ef3476100Spectrum
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 IDHMDB0014098
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 ID30776733
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available