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Trisodium Nitrilotriacetate
CAS: 5064-31-3 | C6H9NNa3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5064-31-3
Molecular Formula:
C6H9NNa3O6
Molecular Mass:
260.11 g/mol
Names and Synonyms:
Trisodium Nitrilotriacetate
Glycine, N,N-bis(carboxymethyl)-, sodium salt (1:3)
Acetic acid, nitrilotri-, trisodium salt
Glycine, N,N-bis(carboxymethyl)-, trisodium salt
Trisodium nitrilotriacetate
Nitrilotriacetic acid trisodium salt
Trilon A
Chemcolox 365 Powder
Hampshire NTA 150
Versene NTA 150
Versene NTA 335
Syntron A
Masquol NP 140
NTA trisodium salt
Trilon A 50
Trilon A 92
NTA sodium salt
Trisodium NTA
Trisodium 2,2′,2′′-nitrilotriacetate
Clewat C 3
Trilon A 92R
Dissolvine A 40
Versene NTA 148
A 92R
Chelest 70
Chelest 700
Dissolvine A 92
Chelest 3NTA
Danfix 309
LH 700
Clewat PC-C 3
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na]
InChI:
InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.11 g/mol | CAS Common Chemistry |
| 260.109 g/mol | RDKit | |
| 260.012294848 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;; | CAS Common Chemistry |
| InChI Key | InChIKey=WHXMQMILJXVLKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trisodium nitrilotriacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.14 Ų | RDKit |
| LogP | -2.6001999999999983 | RDKit |
| Molar Refractivity | 56.6094 | RDKit |
