2-[(2-{2-[bis(carboxymethyl)amino]ethoxy}ethyl)(carboxymethyl)amino]acetic acid

• ChemBase ID: 162159
• Molecular Formular: C12H20N2O9
• Molecular Mass: 336.2952
• Monoisotopic Mass: 336.11688023
• SMILES: N(CCOCCN(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCOCCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChIKey: SLVOVFVZZFUEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{2-[bis(carboxymethyl)amino]ethoxy}ethyl)(carboxymethyl)amino]acetic acid
• IUPAC Traditional name: baeta
• Synonyms: N,N’-(Oxydi-2,1-ethanediyl)bis[N-(carboxymethyl)-glycine; [Oxybis(ethylenenitrilo)]tetra-acetic Acid 2,2-Bis[bis(carboxymethyl)amino]diethyl Ether; Diaminodiethylethertetraacetic Acid; EEDTA; Bis(2-aminoethyl) Ether N,N,N',N'-Tetraacetic Acid

Database IDs

• CAS Number: 923-73-9
• PubChem SID: 162256294
• PubChem CID: 13540

CALCULATED PROPERTIES

• Acid pKa: 1.8994616
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -12.118697
• LogD (pH = 7.4): -14.541859
• Log P: -7.710039
• Molar Refractivity: 73.3891 cm^3
• Polarizability: 29.071844 Å^3
• Polar Surface Area: 164.91 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B403000

A calcium selective chelating agent.