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

• ChemBase ID: 155365
• Molecular Formular: C10H12CaN2Na2O8
• Molecular Mass: 374.26842
• Monoisotopic Mass: 374.0014949
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]
• InChI: InChI=1S/C10H16N2O8.Ca.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;2*+1/p-4
• InChIKey: SHWNNYZBHZIQQV-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
• IUPAC Traditional name: calcium disodium ion(4-) edta
• Synonyms: (Ethylenedinitrilo)tetraacetic acid calcium disodium salt; EDTA calcium disodium salt; Edathamil; Ethylenediaminetetraacetic acid calcium disodium salt; EDTA 钙二钠盐; 依地酸; 四乙酸二氨基乙烯 钙二钠盐; 乙二胺四乙酸 钙二钠盐

Database IDs

• CAS Number: 62-33-9
• EC Number: 200-529-9
• MDL Number: MFCD00148919
• PubChem SID: 162249503
• PubChem CID: 6093170

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 105.694 cm^3
• Polarizability: 24.221308 Å^3
• Polar Surface Area: 167.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: C10H12N2O8CaNa2

DETAILS

Sigma Aldrich - ED2SC

Application
Used to eliminate enzyme inhibition by traces of heavy metals, and to inhibit enzymes that require divalent cations as cofactors. As this form is already chelated with Ca2+, it is selective for divalent cations with greater affinity for EDTA, which it will exchange for Ca2+.