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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:40 UTC
Update Date2019-07-23 06:07:08 UTC
HMDB IDHMDB0030726
Secondary Accession Numbers
  • HMDB30726
Metabolite Identification
Common Name2-Hydroxy-6,7-dimethoxybenzoxazole
Description2-Hydroxy-6,7-dimethoxybenzoxazole belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. 2-Hydroxy-6,7-dimethoxybenzoxazole is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Hydroxy-6,7-dimethoxybenzoxazole has been detected, but not quantified in, cereals and cereal products and fats and oils. This could make 2-hydroxy-6,7-dimethoxybenzoxazole a potential biomarker for the consumption of these foods.
Structure
Data?1563862028
SynonymsNot Available
Chemical FormulaC9H9NO4
Average Molecular Weight195.1721
Monoisotopic Molecular Weight195.053157781
IUPAC Name6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one
Traditional Name6,7-dimethoxy-3H-1,3-benzoxazol-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C2NC(=O)OC2=C1OC
InChI Identifier
InChI=1S/C9H9NO4/c1-12-6-4-3-5-7(8(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)
InChI KeyFODHHOASVRMOPW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassBenzoxazolones
Direct ParentBenzoxazolones
Alternative Parents
Substituents
  • Benzoxazolone
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point180 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.83 g/LALOGPS
logP1.35ALOGPS
logP1.02ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.19 m³·mol⁻¹ChemAxon
Polarizability18.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-1900000000-0434ef487e686431c5c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-e128bd1c556a07462786Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-4ae2986f361a72fb3dd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc0-1900000000-1c33a31e7dbf33caf840Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-79c73d2c33a4617c1fcfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-bb6b8f11a8bfce79b287Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-8825ec1c439d55a046deSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB002650
KNApSAcK IDNot Available
Chemspider ID9162355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10987158
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .