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

• ChemBase ID: 158435
• Molecular Formular: C10H19N2Na3O11
• Molecular Mass: 412.23397
• Monoisotopic Mass: 412.06819228
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.3Na.3H2O/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);;;;3*1H2/q;3*+1;;;/p-3
• InChIKey: FXNQQEVEDZAAJM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate trihydrate
• IUPAC Traditional name: trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate trihydrate
• Synonyms: Trisodium ethylenediaminetetraacetate trihydrate; Ethylenediaminetetraacetic acid trisodium salt trihydrate; 乙二胺四乙酸三钠 三水合物

Database IDs

• CAS Number: 65501-25-9
• MDL Number: MFCD02253006
• Beilstein Number: 3858591
• PubChem SID: 162252571; 24845565
• PubChem CID: 5284392

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

Physical Property

• Solubility: H2O: soluble0.1 M at 20 °C, clear, colorless
• Absorption Wavelength: λ: 260 nm Amax: ≤1.5; λ: 280 nm Amax: ≤0.1
• pH: 7.0-8.0 (25 °C, 0.1 M in H2O)

Safety Information

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

Product Information

• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: 0.1 M in H2O
• Product Line: BioUltra
• Empirical Formula (Hill Notation): C10H13N2Na3O8 · 3H2O

DETAILS

Sigma Aldrich - 03709

Application
Ethylenediaminetetraacetic acid trisodium salt trihydrate can be used to study chelators, biochemicals and reagents. Trisodium ethylenediaminetetraacetate trihydrate (EDTA) has been tested for possible carcinogenicity and no compound-related signs of clinical toxicity have been noted.