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

• ChemBase ID: 109107
• Molecular Formular: C10H17N2Na3O10
• Molecular Mass: 394.21869
• Monoisotopic Mass: 394.0576276
• SMILES: O.O.[Na+].[Na+].[Na+].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-].O.O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.3Na.2H2O/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*1H2/q;3*+1;;/p-3
• InChIKey: OABSPZRQQUFHRY-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate dihydrate
• IUPAC Traditional name: tripotassium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate dihydrate; trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate dihydrate
• Synonyms: EDTA TRISODIUM SALT TRIHYDRATE; Trisodium ethylenediaminetetraacetate dihydrate; Ethylenediaminetetraacetic acid trisodium salt dihydrate; 乙二胺四乙酸三钠 二水合物; 乙二胺四乙酸 三钠盐 二水合物

Database IDs

• CAS Number: 150-38-9(anhydrous); 10378-22-0
• MDL Number: MFCD00149685
• Beilstein Number: 3858591
• PubChem SID: 24845566; 162094507
• PubChem CID: 25021605

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 94.8569 cm^3
• Polarizability: 24.339533 Å^3
• Polar Surface Area: 164.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AH5250000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (KT)
• Empirical Formula (Hill Notation): C10H13N2Na3O8 · 2H2O