5-hydroxybenzene-1,2,4-tricarboxylic acid

• ChemBase ID: 87156
• Molecular Formular: C9H6O7
• Molecular Mass: 226.13974
• Monoisotopic Mass: 226.01135253
• SMILES: O=C(c1c(cc(c(c1)C(=O)O)C(=O)O)O)O
• Canonical SMILES: OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)O
• InChI: InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)
• InChIKey: BOPPPUCSDSHZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxybenzene-1,2,4-tricarboxylic acid
• IUPAC Traditional name: 5-hydroxybenzene-1,2,4-tricarboxylic acid
• Synonyms: 5-hydroxybenzene-1,2,4-tricarboxylic acid

Database IDs

• MDL Number: MFCD00179131
• PubChem SID: 162074272
• PubChem CID: 2801765

CALCULATED PROPERTIES

• Acid pKa: 1.961885
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.4621997
• LogD (pH = 7.4): -7.4349265
• Log P: 1.2924292
• Molar Refractivity: 49.8075 cm^3
• Polarizability: 18.288668 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true