cadmium(2+) ion 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate

• ChemBase ID: 110128
• Molecular Formular: C10H14CdN2O8
• Molecular Mass: 402.63776
• Monoisotopic Mass: 403.97837342
• SMILES: [Cd+2].OC(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)[O-].[Cd+2]
• InChI: InChI=1S/C10H16N2O8.Cd/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/p-2
• InChIKey: BXIVHPLKTMNPRV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: cadmium(2+) ion 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
• IUPAC Traditional name: cadmium(2+) 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
• Synonyms: EDTA, DISODIUM CADMIUM SALT

Database IDs

• CAS Number: 15954-91-3
• PubChem SID: 162095725
• PubChem CID: 27584

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

DETAILS

MP Biomedicals - 05213853

MP Biomedicals Rare Chemical collection