diiron(2+) ion 3-(phosphonatooxy)pentane-1,5-diol 3-(phosphonatooxy)propane-1,2-diol

• ChemBase ID: 110654
• Molecular Formular: C8H18Fe2O12P2
• Molecular Mass: 479.858842
• Monoisotopic Mass: 479.89722428
• SMILES: [Fe+2].[Fe+2].OCC(O)COP(=O)([O-])[O-].OCCC(CCO)OP(=O)([O-])[O-]
• Canonical SMILES: OCC(COP(=O)([O-])[O-])O.OCCC(OP(=O)([O-])[O-])CCO.[Fe+2].[Fe+2]
• InChI: InChI=1S/C5H13O6P.C3H9O6P.2Fe/c6-3-1-5(2-4-7)11-12(8,9)10;4-1-3(5)2-9-10(6,7)8;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;/q;;2*+2/p-4
• InChIKey: CBEYZWBXIPZYNH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: diiron(2+) ion 3-(phosphonatooxy)pentane-1,5-diol 3-(phosphonatooxy)propane-1,2-diol
• IUPAC Traditional name: diiron ion(2+) 3-(phosphonatooxy)pentane-1,5-diol glyceryl phosphate
• Synonyms: FERRIC GLYCEROPHOSPHATE

Database IDs

• CAS Number: 1301-70-8
• EC Number: 215-097-7
• PubChem SID: 162090520
• PubChem CID: 14765

CALCULATED PROPERTIES

• Acid pKa: 1.6404603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.233554
• LogD (pH = 7.4): -5.015864
• Log P: -1.8426605
• Molar Refractivity: 38.8764 cm^3
• Polarizability: 16.179235 Å^3
• Polar Surface Area: 112.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 05215843

MP Biomedicals Rare Chemical collection