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Molecule
Trisodium Nitrilotriacetate Monohydrate
CAS: 18662-53-8 · C6H11NNa3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18662-53-8
- Molecular Formula
- C6H11NNa3O7
- Molecular Mass
- 278.12 g/mol
Identifiers
CAS Registry Number
18662-53-8
SMILES
O.O=C(O)CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na]
InChI Key
FPSRYCUQVVPXGK-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO6.3Na.H2O/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;1H2
Names and Synonyms
- Trisodium Nitrilotriacetate Monohydrate Common Name
- Glycine, N,N-bis(carboxymethyl)-, sodium salt, hydrate (1:3:1) Synonym
- Acetic acid, nitrilotri-, trisodium salt, monohydrate Synonym
- Glycine, N,N-bis(carboxymethyl)-, trisodium salt, monohydrate Synonym
- Trisodium nitrilotriacetate monohydrate Synonym
- Nitrilotriacetic acid trisodium salt monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.12 g/mol | CAS Common Chemistry |
| 278.124 g/mol | RDKit | |
| 281.148 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CN(CC(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO6.3Na.H2O/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FPSRYCUQVVPXGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 340 °C (decomp) | CAS Common Chemistry |
| Name | Trisodium nitrilotriacetate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 146.64 Ų | RDKit |
| LogP | -3.4248999999999974 | RDKit |
| -3.4249 | RDKit | |
| Molar Refractivity | 60.223200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 278.022859532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 278.12 g/mol. Edit any field — others recompute live.
