2,6-Dimethoxybenzoquinone
precursor
Showing entry for 2,6-Dimethoxybenzoquinone
Identification
- PhytoHub ID
- PHUB001668
- Name
- 2,6-Dimethoxybenzoquinone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 168.148
- Monoisotopic Mass
- 168.042258738
- Chemical Formula
- C8H8O4
- IUPAC Name
- 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
- InChI Key
- OLBNOBQOQZRLMP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
- SMILES
COC1=CC(=O)C=C(OC)C1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.05e+00 g/l
- LogS (ALOGPS)
- -1.38
- LogP (ALOGPS)
- 0.36
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 52.6
- Refractivity
- 44.466
- Polarizability
- 15.543393388233984
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.6529514732610515
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- 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
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- P-benzoquinones
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Organic oxides", "Vinylogous esters"]
- External Descriptor Annotations
- ["benzoquinones"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxide", "P-benzoquinone", "Vinylogous ester"]
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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available