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

• ChemBase ID: 295354
• Molecular Formular: C10H22N4O8
• Molecular Mass: 326.30368
• Monoisotopic Mass: 326.14376368
• SMILES: C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[NH4+].[NH4+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)[O-].[NH4+].[NH4+]
• InChI: InChI=1S/C10H16N2O8.2H3N/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);2*1H3
• InChIKey: KYQODXQIAJFKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
• IUPAC Traditional name: diammonium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
• Synonyms: EDTA diammonium salt dihydrate; Ethylenediaminetetraacetic acid diammonium salt hydrate; 乙二胺四乙酸二铵盐水合物

Database IDs

• CAS Number: 20824-56-0
• EC Number: 244-063-4
• MDL Number: MFCD00150463
• Beilstein Number: 7785165
• PubChem SID: 180680885
• PubChem CID: 2734667

CALCULATED PROPERTIES

• Polarizability: 24.457794 Å^3
• Polar Surface Area: 161.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• TSCA Listed: 是