[({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)methyl]phosphonic acid

• ChemBase ID: 103369
• Molecular Formular: C6H20N2O12P4
• Molecular Mass: 436.124244
• Monoisotopic Mass: 435.99667061
• SMILES: OP(=O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
• Canonical SMILES: OP(=O)(CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O
• InChI: InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
• InChIKey: NFDRPXJGHKJRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)methyl]phosphonic acid
• IUPAC Traditional name: edtmp
• Synonyms: Ethylenediamine tetra(methylene phosphonic acid); EDTMP; EDTMP; EDTPO; ETHYLENEDIAMINE-N,N,N',N'-tetrakis-(METHYLENEPHOSPHONIC ACID)

Database IDs

• CAS Number: 1429-50-1
• EC Number: 215-851-5
• PubChem SID: 162103123
• PubChem CID: 15025
• Chemspider ID: 14301
• Unique Ingredient Identifier: V4CP8RSX7V
• Wikipedia Title: EDTMP

CALCULATED PROPERTIES

• Acid pKa: 0.9554797
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -13.41932
• LogD (pH = 7.4): -13.780967
• Log P: -4.230981
• Molar Refractivity: 80.314 cm^3
• Polarizability: 32.692184 Å^3
• Polar Surface Area: 236.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: limited in water
• Apperance: solid

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02151523

White crystalline powder
Readily soluble in water.
Chelating agent.

REFERENCES

• Rizkalla, E.N., et al., Talanta, 27: 769 (1980).