Identification

PhytoHub ID
PHUB001286
Name
Phloroglucinaldehyde
Synonyms
  • 2,4,6-Trihydroxybenzaldehyde
CAS Number
487-70-7
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
2,4,6-trihydroxybenzaldehyde
InChI Key
BTQAJGSMXCDDAJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
SMILES
OC1=CC(O)=C(C=O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
8.00e+00 g/l
LogS (ALOGPS)
-1.29
LogP (ALOGPS)
0.70
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
38.5847
Polarizability
13.719412597583794
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.3971525374016815
pKa (strongest acidic)
7.480858379003446
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Phloroglucinaldehydehumanfaeces, serum, urineC7H6O4154.026608673 Publications
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