1,2-dihydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 127750
• Molecular Formular: C6H8O8
• Molecular Mass: 208.12292
• Monoisotopic Mass: 208.02191722
• SMILES: O=C(O)C(O)C(O)(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(C(C(=O)O)O)(C(=O)O)O
• InChI: InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)
• InChIKey: ZMJBYMUCKBYSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: hydroxycitric acid
• Synonyms: Hydroxycitrate; Hydroxycitric acid

Database IDs

• CAS Number: 6205-14-7
• PubChem SID: 162222068
• PubChem CID: 123908
• Chemspider ID: 110439
• Wikipedia Title: Hydroxycitric_acid

CALCULATED PROPERTIES

• Acid pKa: 2.9028301
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.343498
• LogD (pH = 7.4): -10.7930765
• Log P: -2.0378458
• Molar Refractivity: 36.9621 cm^3
• Polarizability: 15.226525 Å^3
• Polar Surface Area: 152.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true