precursor

Showing entry for 2-Hydroxy-1,4-benzoxazin-3-one

Identification

PhytoHub ID
PHUB002292
Name
2-Hydroxy-1,4-benzoxazin-3-one
Systematic Name
2-hydroxy-4H-1,4-benzoxazin-3-one
Synonyms
  • 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
  • 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
  • HBOA
CAS Number
23520-34-5
Average Mass
165.148
Monoisotopic Mass
165.042593089
Chemical Formula
C8H7NO3
IUPAC Name
2H-1,4-benzoxazine-2,3-diol
InChI Key
VMQBFYRBJKDACN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)
SMILES
OC1OC2=CC=CC=C2N=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.05e+00 g/l
LogS (ALOGPS)
-1.61
LogP (ALOGPS)
0.12
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
62.05000000000001
Refractivity
42.7786
Polarizability
15.481465955757347
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.0417552855996823
pKa (strongest acidic)
1.1421157922726255
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
2-Hydroxy-1,4-benzoxazin-3-one 2-hydroxy-1,4-benzoxazin-3-one glucuronidehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC14H15O9 Detailed Intervention Studies Publications
2-Hydroxy-1,4-benzoxazin-3-one 2-hydroxy-1,4-benzoxazin-3-one sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC8H7NO6S Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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