Identification

PhytoHub ID
PHUB000304
Name
Digallic acid
Systematic Name
Not Available
Synonyms
  • Gallic acid 3-O-gallate
CAS Number
Not Available
Average Mass
322.225
Monoisotopic Mass
322.032481902
Chemical Formula
C14H10O9
IUPAC Name
digallic acid
InChI Key
COVFEVWNJUOYRL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
SMILES
OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.57e-01 g/l
LogS (ALOGPS)
-3.10
LogP (ALOGPS)
2.28
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
164.74999999999997
Refractivity
75.0216
Polarizability
28.997130957258264
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.771491727533871
pKa (strongest acidic)
3.9120399911858206
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

Back