disodium 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 127149
• Molecular Formular: C6H5Na2O7-
• Molecular Mass: 235.07924
• Monoisotopic Mass: 234.98306606
• SMILES: [Na+].[Na+].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C6H8O7.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-3
• InChIKey: CEYULKASIQJZGP-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: disodium citrate
• Synonyms: Citrato ácido de sódio; Disodium citrate

Database IDs

• CAS Number: 144-33-2
• PubChem SID: 162221471
• PubChem CID: 21947038
• Chemspider ID: 10701794
• Wikipedia Title: Disodium_citrate

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true