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. 2022 Jul 4;14:925855. doi: 10.3389/fnagi.2022.925855

TABLE 1.

Chemical and physical properties of ellagic acid (EA).

Chemical name Ellagic acid
graphic file with name fnagi-14-925855-i001.jpg
2D structure
CAS number 476-66-4
Canonical SMILES C1 = C2C3 = C(C( = C1O)O)OC( = O)C4 = CC( = C(C( = C43)OC2 = O)O)O
IUPAC name 6,7,13,14-tetrahydroxy-2,9 dioxatetracyclo[6.6.2.0 4,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Molecular weight 302.194 g/mol
Molecular formula C14H6O8
Color/Form Cream-colored needles or yellow powder
Melting point Greater than 360°C
Solubility Slightly soluble in alcohol or water, soluble in alkalies, in pyridine. Practically insoluble in ether
Density 1.667 at 64 °F
Hydrogen bond donor count 4
Hydrogen bond acceptor count 8
Covalently bonded unit count 1
Dissociation constants pKa1 = 6.69 (phenol);
pKa2 = 7.45 (phenol);
pKa3 = 9.61 (phenol);
pKa4 = 11.50 (phenol)
UV spectra UVmax (ethanol): 366, 255 nm
ADMET BBB level 4
Druglikeness weight 0.327