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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:52:44 UTC
Update Date2023-02-21 17:22:48 UTC
HMDB IDHMDB0032931
Secondary Accession Numbers
  • HMDB32931
Metabolite Identification
Common Name2-Benzoxazolol
Description2-Benzoxazolol, also known as benzoxazolinone, 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-Benzoxazolol has been detected, but not quantified in, several different foods, such as tartary buckwheats (Fagopyrum tataricum), hard wheats (Triticum durum), sorghums (Sorghum bicolor), bulgur, and cereals and cereal products. This could make 2-benzoxazolol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Benzoxazolol.
Structure
Data?1677000168
Synonyms
Chemical FormulaC7H5NO2
Average Molecular Weight135.1201
Monoisotopic Molecular Weight135.032028409
IUPAC Name2,3-dihydro-1,3-benzoxazol-2-one
Traditional NameO-phenylene carbamate
CAS Registry Number59-49-4
SMILES
O=C1NC2=CC=CC=C2O1
InChI Identifier
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChI KeyASSKVPFEZFQQNQ-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
  • Benzenoid
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point141 - 142 °CNot Available
Boiling Point335.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8962 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.16Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010916
KNApSAcK IDC00028319
Chemspider ID5820
KEGG Compound IDNot Available
BioCyc IDCPD-19393
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6043
PDB IDNot Available
ChEBI ID145233
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1171341
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.. .