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Molecule
Trisodium Nitrilotriacetate
CAS: 5064-31-3 · C6H9NNa3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5064-31-3
- Molecular Formula
- C6H9NNa3O6
- Molecular Mass
- 260.11 g/mol
Identifiers
CAS Registry Number
5064-31-3
SMILES
O=C(O)CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na]
InChI Key
WHXMQMILJXVLKE-UHFFFAOYSA-N
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);;;
Names and Synonyms
- Trisodium Nitrilotriacetate Synonym
- Glycine, N,N-bis(carboxymethyl)-, sodium salt (1:3) Synonym
- Acetic acid, nitrilotri-, trisodium salt Synonym
- Glycine, N,N-bis(carboxymethyl)-, trisodium salt Synonym
- Trisodium nitrilotriacetate Synonym
- Nitrilotriacetic acid trisodium salt Synonym
- Trilon A Synonym
- Chemcolox 365 Powder Synonym
- Hampshire NTA 150 Synonym
- Versene NTA 150 Synonym
- Versene NTA 335 Synonym
- Syntron A Synonym
- Masquol NP 140 Synonym
- NTA trisodium salt Synonym
- Trilon A 50 Synonym
- Trilon A 92 Synonym
- NTA sodium salt Synonym
- Trisodium NTA Synonym
- Trisodium 2,2′,2′′-nitrilotriacetate Synonym
- Clewat C 3 Synonym
- Trilon A 92R Synonym
- Dissolvine A 40 Synonym
- Versene NTA 148 Synonym
- A 92R Synonym
- Chelest 70 Synonym
- Chelest 700 Synonym
- Dissolvine A 92 Synonym
- Chelest 3NTA Synonym
- Danfix 309 Synonym
- LH 700 Synonym
- Clewat PC-C 3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.11 g/mol | CAS Common Chemistry |
| 260.109 g/mol | RDKit | |
| 263.133 g/mol | chempirical lib | |
| 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 |
| 114.91 Ų | chempirical lib | |
| LogP | -2.6001999999999983 | RDKit |
| -2.6002 | RDKit | |
| Molar Refractivity | 56.6094 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 260.012294848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 260.11 g/mol. Edit any field — others recompute live.
