iron(3+) ion ammonium 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 125822
• Molecular Formular: C6H9FeNO7+
• Molecular Mass: 262.98316
• Monoisotopic Mass: 262.97283913
• SMILES: [Fe+3].O=C([O-])CC(O)(C(=O)[O-])CC(=O)[O-].[NH4+]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[NH4+].[Fe+3]
• InChI: InChI=1S/C6H8O7.Fe.H3N/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);;1H3/q;+3;/p-2
• InChIKey: FRHBOQMZUOWXQL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion ammonium 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: iron(3+) ion ammonium citrate
• Synonyms: Ferric ammonium citrate; Ammonium Iron(III) Citrate; Ammonium ferric citrate; Iron ammonium citrate; Prothoate+; Ammonium ferric citrate

Database IDs

• CAS Number: 1185-57-5
• EC Number: 214-686-6
• PubChem SID: 162220168
• PubChem CID: 3080636
• ATC CODE: V08CA07
• CHEMBL: 1200460
• Chemspider ID: 2338386
• Wikipedia Title: Ammonium_ferric_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

PROPERTIES

Physical Property

• Apperance: Reddish-brown powder