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
phloroglucinol
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

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

Precursor Taxonomy

PrecursorFamilyClassSub-class
EriodictyolPolyphenolsFlavonoidsFlavanonesShow Precursor
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
NaringeninPolyphenolsFlavonoidsFlavanonesShow Precursor
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Eriodictyol Phloroglucinolin vitro (human)Not Availablegut microbiota metaboliteC6H6O3126.031694053 Publications
Hesperetin Phloroglucinolin vitro (pig)Not Availablegut microbiota metaboliteC6H6O3126.031694053 Publications
Naringenin Phloroglucinolin vitro (human)Not Availablegut microbiota metaboliteC6H6O3126.031694053 Publications
Quercetin Phloroglucinolin vitro (human)duodenal juicegut microbiota metaboliteC6H6O3126.031694053 Publications
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