disodium 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

• ChemBase ID: 180154
• Molecular Formular: C10H14N2Na2O8
• Molecular Mass: 336.2063
• Monoisotopic Mass: 336.05455398
• SMILES: C(=O)([O-])CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2
• InChIKey: ZGTMUACCHSMWAC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
• IUPAC Traditional name: disodium 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
• Synonyms: Disodium EDTA

Database IDs

• CAS Number: 139-33-3
• PubChem SID: 164236064
• PubChem CID: 13020083

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 84.0198 cm^3
• Polarizability: 24.457794 Å^3
• Polar Surface Area: 161.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true