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Showing Compound 2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate (FDB093601)

Record Information
Version1.0
Creation date2019-10-15 19:51:31 UTC
Update date2019-10-15 19:51:31 UTC
Primary IDFDB093601
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate
Description2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on 2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2,4-Dihydroxy-1,4-benzoxazin-3-one sulfuric acidGenerator
2,4-Dihydroxy-1,4-benzoxazin-3-one sulphateGenerator
2,4-Dihydroxy-1,4-benzoxazin-3-one sulphuric acidGenerator
(4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxidanesulfonateHMDB
(4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxidanesulphonateHMDB
(4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxidanesulphonic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility5.11 g/LALOGPS
logP-0.89ALOGPS
logP0.16ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52 m³·mol⁻¹ChemAxon
Polarizability21.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H7NO7S
IUPAC name(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid
InChI IdentifierInChI=1S/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14)
InChI KeyGNPNIYVSUDXFAF-UHFFFAOYSA-N
Isomeric SMILESON1C(=O)C(OS(O)(=O)=O)OC2=CC=CC=C12
Average Molecular Weight261.2
Monoisotopic Molecular Weight260.994322743
Classification
Description Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassBenzoxazinones
Direct ParentBenzoxazinones
Alternative Parents
Substituents
  • Benzoxazinone
  • Benzomorpholine
  • Oxazinane
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Benzenoid
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Hydroxamic acid
  • Oxacycle
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Foods

Grains:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-0f3d39245836c8fc5be52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2190000000-c7e6f5ee3617608f38802021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9520000000-bd2fbafb6cf2662085162021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-20ffccc4bb0f57adea802021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0930000000-17e1e4b78f7e0d0d1a102021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-074i-3900000000-96f2a3ad139246e2213e2021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyFOBI:030735
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference