iron(3+); 2-oxidanylpropane-1,2,3-tricarboxylate; oxygen(2-)

Systemtic Name: iron(3+); 2-oxidanylpropane-1,2,3-tricarboxylate; oxygen(2-) Openeye Name: pentaferric oxygen(2-) tricitrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; iron(3+); oxygen(2-) IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; iron(3+); oxygen(2-) Traditional Name: pentaferric oxygen(2-) tricitrate Formula: C18H15Fe5O24 MolecularWeight: 894.5223

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Descriptors Computed from Structure

Canonical SMILES:

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

Isomeric SMILES

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

InChI

InChI=1S/3C6H8O7.5Fe.3O/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;/q;;;5*+3;3*-2/p-9