Molecule ID: 22178220

IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);hydrate

Description: The molecule is a hydrate that is the monohydrate form of iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It contains an iron(III) citrate.

SMILES: O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3]

SELFIES: [O].[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1].[Fe+3]

InChI: InChI=1S/C6H8O7.Fe.H2O/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);;1H2/q;+3;/p-3

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: nan