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

• ChemBase ID: 131618
• Molecular Formular: C10H15N2Na3O7
• Molecular Mass: 344.20461
• Monoisotopic Mass: 344.05723367
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CCO)CC(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: OCCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H18N2O7.3Na/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;/q;3*+1/p-3
• InChIKey: WHNXAQZPEBNFBC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(2-hydroxyethyl)amino)acetate
• IUPAC Traditional name: trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(2-hydroxyethyl)amino)acetate
• Synonyms: HEDTA-Na3; HEEDTA; N-(2-Hydroxyethyl)ethylenediamine-N,N′,N′-triacetic acid trisodium salt hydrate; N-(2-Hydroxyethyl)ethylenediamine-N,N′,N′-triacetic acid trisodium salt; N-{2[Bis(carboxymethyl)amino]ethyl}-N-(2-hydroxyethyl)glycine trisodium salt; Trisodium N-(2-hydroxyethyl)ethylenediamine-N,N′,N′-triacetate hydrate; Trisodium N-(2-hydroxyethyl)ethylenediamine-N,N′,N′-triacetate solution; N-(2-Hydroxyethyl)ethylenediamine-N,N′,N′-triacetic acid trisodium salt solution; N-{2[Bis(羧甲基)氨基]乙基}-N-(2-羟乙基)甘氨酸 三钠盐; 羟乙基乙二胺三乙酸三钠盐 水合物; N-(2-羟乙基)乙二胺-N,N′,N′-三乙酸 三钠盐 水合物; N-(2-羟乙基)乙二胺-N,N′,N′-三乙酸 三钠盐; N-(2-羟乙基)乙二胺-N,N′,N′-三乙酸三钠 溶液; N-(2-羟乙基)乙二胺-N,N′,N′-三乙酸 三钠盐 溶液

Database IDs

• CAS Number: 139-89-9; 207386-87-6
• EC Number: 205-381-9
• MDL Number: MFCD00043341
• PubChem SID: 24878597; 24861266; 162225895
• PubChem CID: 8772

CALCULATED PROPERTIES

• Acid pKa: 0.87727237
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -7.806957
• LogD (pH = 7.4): -11.070943
• Log P: -5.0713086
• Molar Refractivity: 95.0646 cm^3
• Polarizability: 24.317133 Å^3
• Polar Surface Area: 147.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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; Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~99% (titration); ≥97.0% (KT); ≥99.0%; ≥99.0% (calc. on anhydrous substance, complexometric)
• Concentration: ~35% in H2O (T)
• Grade: for complexometry; purum
• Impurities: ≤0.005% heavy metals (as Pb); ≤12.5% water (Karl Fischer); ≤15% water
• Cation Traces: Fe: ≤0.005%
• Linear Formula: HOCH2CH2N(CH2COONa)CH2CH2N(CH2COONa)2
• Empirical Formula (Hill Notation): C10H15N2Na3O7; C10H15N2Na3O7 · xH2O

DETAILS

Sigma Aldrich - 34461

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Sigma Aldrich - 54230

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