2-[(2-{bis[carboxy(13C)methyl]amino}ethyl)[carboxy(13C)methyl]amino](2-13C)propanoic acid

• ChemBase ID: 168545
• Molecular Formular: C11H18N2O8
• Molecular Mass: 310.23983935
• Monoisotopic Mass: 310.1197349
• SMILES: N(CCN([13CH2]C(=O)O)[13CH2]C(=O)O)([13CH](C(=O)O)C)[13CH2]C(=O)O
• Canonical SMILES: OC(=O)[13CH2]N([13CH2]C(=O)O)CCN([13CH](C(=O)O)C)[13CH2]C(=O)O
• InChI: InChI=1S/C11H18N2O8/c1-7(11(20)21)13(6-10(18)19)3-2-12(4-8(14)15)5-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/i4+1,5+1,6+1,7+1
• InChIKey: BQYXHIMKDBRLDF-SQLBHGNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{bis[carboxy(^1^3C)methyl]amino}ethyl)[carboxy(^1^3C)methyl]amino](2-^1^3C)propanoic acid
• IUPAC Traditional name: 2-[(2-{bis[carboxy(^1^3C)methyl]amino}ethyl)[carboxy(^1^3C)methyl]amino](2-^1^3C)propanoic acid
• Synonyms: N,N’-1,2-Ethanediylbis[N-(carboxymethyl)glycine-13C4; Celon ATH-13C4; Cheelox-13C4; EDTA-13C4; Edathamil-13C4; Edetic Acid-13C4; Endrate-13C4; Ethylene-N,N'-biscarboxymethyl-N,N'-diglycine-13C4; Ethylenedinitrilotetraacetic Acid-13C4; Sequestric Acid-13C4; Sequestrol-13C4; Titriplex-13C4; Trilon BW-13C4; Trilon BX-13C4; Versene-13C4; Ethylenediamine-N,N,N',N'-tetraacetic Acid-13C4 (α-labels)

Database IDs

• CAS Number: 470462-56-7
• PubChem SID: 162262677
• PubChem CID: 71316579

CALCULATED PROPERTIES

• Acid pKa: 1.5895079
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -9.834213
• LogD (pH = 7.4): -14.077692
• Log P: -4.6282797
• Molar Refractivity: 66.8395 cm^3
• Polarizability: 26.49273 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E917748

Labelled Ethylenediaminetetraacetic Acid (E917745). EDTA is a powerful chelating agent; EDTA forms stable complexes with most metal ions. EDTA is used in treatment of lead and heavy metal poisoning of farm animals.

REFERENCES

• Heindorff, K., et al.: Mutat. Res., 115, 149 (1983)
• Grier, M.T., et al.: Ann. Pharmacother., 27, 1504 (1983)
• Krokidis, A.A., et al.: Anal. Chim. Acta, 535, 57 (1983)