Catechol
precursor
Showing entry for Catechol
Identification
- PhytoHub ID
- PHUB000583
- Name
- Catechol
- Systematic Name
- Benzene-1,2-diol
- Synonyms
- 1,2-Dihydroxybenzene
- benzene-1,2-diol
- brenzcatechin
- Hydroxyphenol
- Pyrocatechol
- CAS Number
- 120-80-9
- Average Mass
- 110.112
- Monoisotopic Mass
- 110.036779433
- Chemical Formula
- C6H6O2
- IUPAC Name
- benzene-1,2-diol
- InChI Key
- YCIMNLLNPGFGHC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
- SMILES
OC1=C(O)C=CC=C1
- Structure
Structure for Catechol
Calculated Properties
- Solubility (ALOGPS)
- 7.50e+01 g/l
- LogS (ALOGPS)
- -0.17
- LogP (ALOGPS)
- 0.74
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 40.46
- Refractivity
- 30.019799999999996
- Polarizability
- 10.692331813285529
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.287220763519361
- pKa (strongest acidic)
- 9.342309260967141
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 18135
- PubChem
- 289
- Chemistry Dashboard
- DTXSID3020257
- KNApSAcK
- C00002644
- MetaboLights
- MTBLC18135
- Phenol-Explorer
- 654
- PeakForestCompound
- 000449
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Miscellaneous polyphenol metabolites
- Metabolite Sub-class
- Miscellaneous polyphenol metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Catechols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- ["a catechol", "catechols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found