3-({2-[(2-carboxyethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propanoic acid

• ChemBase ID: 132011
• Molecular Formular: C12H20N2O8
• Molecular Mass: 320.2958
• Monoisotopic Mass: 320.12196561
• SMILES: C(CN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CN(CCC(=O)O)CCN(CC(=O)O)CCC(=O)O
• InChI: InChI=1S/C12H20N2O8/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChIKey: IZQWNOQOAFSHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(2-carboxyethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propanoic acid
• IUPAC Traditional name: 3-({2-[(2-carboxyethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propanoic acid
• Synonyms: N,N'-1,2-Ethanediylbis[N-(carboxymethyl)-β-alanine]; EDDDA; ENDADP; EDPA; Ethylenediamine-N,N'-diacetate-N,N'-di-3-propionic Acid; Ethylenediaminediacetic Acid Dipropionic Acid; Ethylenediamine-N,N′-diacetic-N,N′-di-β-propionic acid; 乙二胺-N,N′-二乙酸基-N,N′-二丙酸

Database IDs

• CAS Number: 32701-19-2
• MDL Number: MFCD00002768
• PubChem SID: 162226288
• PubChem CID: 544630

CALCULATED PROPERTIES

• Acid pKa: 0.8145847
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -9.5122175
• LogD (pH = 7.4): -13.526685
• Log P: -5.9962015
• Molar Refractivity: 71.7444 cm^3
• Polarizability: 28.295616 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

DETAILS

Toronto Research Chemicals - E917720

A complexing agent derived from ethylenediamine with tumor-inhibitory effect.

REFERENCES

• Creighton, A.M., et al.: Nature, 222, 384 (1969)