2-Hydroxy-1,4-benzoxazin-3-one
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
Structure for 2-Hydroxy-1,4-benzoxazin-3-one
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
External Links
- PubChem
- 322636
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2-Hydroxy-1,4-benzoxazin-3-one | 2-hydroxy-1,4-benzoxazin-3-one glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C14H15O9 | Detailed Intervention Studies | Publications | |||
| 2-Hydroxy-1,4-benzoxazin-3-one | 2-hydroxy-1,4-benzoxazin-3-one sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C8H7NO6S | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|