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Disodium Nitrilotriacetate
CAS: 15467-20-6 | C6H9NNa2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15467-20-6
Molecular Formula:
C6H9NNa2O6
Molecular Mass:
237.12 g/mol
Names and Synonyms:
Disodium Nitrilotriacetate
Glycine, N,N-bis(carboxymethyl)-, sodium salt (1:2)
Nitrilotriacetic acid disodium salt
Chelest NTB
Chelest 2NT
Aminotriacetic acid disodium salt
Disodium aminotriacetate
Acetic acid, nitrilotri-, disodium salt
Glycine, N,N-bis(carboxymethyl)-, disodium salt
Disodium nitrilotriacetate
Disodium hydrogen nitrilotriacetate
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)CC(=O)O.[Na].[Na]
InChI:
InChI=1S/C6H9NO6.2Na/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 | 237.12 g/mol | CAS Common Chemistry |
| 237.119 g/mol | RDKit | |
| 237.022525568 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO6.2Na/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=CEGPKOIWQYWDNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium nitrilotriacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | -2.2193999999999985 | RDKit |
| Molar Refractivity | 50.8554 | RDKit |
