Phloroglucinol
Showing entry for Phloroglucinol
Identification
- PhytoHub ID
- PHUB001126
- Name
- Phloroglucinol
- Systematic Name
- 1,3,5-trihydroxybenzene
- Synonyms
- 1,3,5-benzoltriol
- 1,3,5-trihydroxybenzene
- 1,3,5-trihydroxyphenol
- benzene-1,3,5-triol
- CAS Number
- 108-73-6
- Average Mass
- 126.111
- Monoisotopic Mass
- 126.031694053
- Chemical Formula
- C6H6O3
- IUPAC Name
- benzene-1,3,5-triol
- InChI Key
- QCDYQQDYXPDABM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
- SMILES
OC1=CC(O)=CC(O)=C1
- Structure
Structure for Phloroglucinol
Calculated Properties
- Solubility (ALOGPS)
- 3.58e+01 g/l
- LogS (ALOGPS)
- -0.55
- LogP (ALOGPS)
- 0.25
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 0
- Polar Surface Area
- 60.69
- Refractivity
- 32.0007
- Polarizability
- 11.685180476962078
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.370308771902201
- pKa (strongest acidic)
- 9.126324331505472
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 16204
- PubChem
- 359
- Chemistry Dashboard
- DTXSID9048354
- KNApSAcK
- C00002665
- MetaboLights
- MTBLC16204
- Phenol-Explorer
- 658
- FooDB (Compounds)
- FDB013879
- PeakForestCompound
- 000776
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Eriodictyol | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Naringenin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
| Black 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
- Benzenetriols and derivatives
- Direct Parent Name
- Phloroglucinols and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Polyols"]
- External Descriptor Annotations
- ["a small molecule", "benzenetriol"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phloroglucinol derivative", "Polyol"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found