diiron(3+) ion tris(2,3-dihydroxybutanedioate)

• ChemBase ID: 105008
• Molecular Formular: C12H12Fe2O18
• Molecular Mass: 555.90288
• Monoisotopic Mass: 555.87223854
• SMILES: [Fe+3].[Fe+3].OC(C(O)C(=O)[O-])C(=O)[O-].OC(C(O)C(=O)[O-])C(=O)[O-].OC(C(O)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-].OC(C(C(=O)[O-])O)C(=O)[O-].OC(C(C(=O)[O-])O)C(=O)[O-].[Fe+3].[Fe+3]
• InChI: InChI=1S/3C4H6O6.2Fe/c3*5-1(3(7)8)2(6)4(9)10;;/h3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;2*+3/p-6
• InChIKey: SFOKDWPZOYRZFF-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: diiron(3+) ion tris(2,3-dihydroxybutanedioate)
• IUPAC Traditional name: diferric iron tritartrate
• Synonyms: FERRIC TARTRATE

Database IDs

• CAS Number: 2944-68-5
• EC Number: 220-953-8
• PubChem SID: 162093326
• PubChem CID: 6451484

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 10.630576 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39