2,4-Dihydroxy-1,4-benzoxazin-3-one
precursor
Showing entry for 2,4-Dihydroxy-1,4-benzoxazin-3-one
Identification
- PhytoHub ID
- PHUB002293
- Name
- 2,4-Dihydroxy-1,4-benzoxazin-3-one
- Systematic Name
- 2,4-dihydroxy-1,4-benzoxazin-3-one
- Synonyms
- 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one; DIBOA
- DIBOA
- CAS Number
- 17359-54-5
- Average Mass
- 181.147
- Monoisotopic Mass
- 181.037507709
- Chemical Formula
- C8H7NO4
- IUPAC Name
- 2,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
- InChI Key
- COVOPZQGJGUPEY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H
- SMILES
OC1OC2=CC=CC=C2N(O)C1=O
- Structure
Structure for 2,4-Dihydroxy-1,4-benzoxazin-3-one
Calculated Properties
- Solubility (ALOGPS)
- 1.16e+02 g/l
- LogS (ALOGPS)
- -0.19
- LogP (ALOGPS)
- -0.08
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 70.00000000000001
- Refractivity
- 42.007299999999994
- Polarizability
- 16.181796018539107
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.9799263703913255
- pKa (strongest acidic)
- 7.894716991699707
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Miscellaneous N-containing compound metabolites
- Metabolite Sub-class
- Hydroxamic acid metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 2,4-Dihydroxy-1,4-benzoxazin-3-one | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2,4-Dihydroxy-1,4-benzoxazin-3-one | 2,4-Dihydroxy-1,4-benzoxazin-3-one | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C8H7NO4 | 181.037507709 | Publications | |||
| 2,4-Dihydroxy-1,4-benzoxazin-3-one | 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucuronide | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | Publications | |||||
| 2,4-Dihydroxy-1,4-benzoxazin-3-one | 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one sulfate | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C8H7NO7S | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|