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Molecule
Nitrilotriacetic Acid
CAS: 139-13-9 · C6H9NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139-13-9
- Molecular Formula
- C6H9NO6
- Molecular Mass
- 191.14 g/mol
Identifiers
CAS Registry Number
139-13-9
SMILES
O=C(O)CN(CC(=O)O)CC(=O)O
InChI Key
MGFYIUFZLHCRTH-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO6/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
- Nitrilotriacetic Acid Common Name
- Acetic acid, nitrilotri- Synonym
- N,N-Bis(carboxymethyl)glycine Synonym
- Chel 300 Synonym
- Complexon I Synonym
- Glycine, N,N-bis(carboxymethyl)- Synonym
- Nitrilotriacetic acid Synonym
- NTA Synonym
- Triglycollamic acid Synonym
- Nitrilo-2,2′,2′′-triacetic acid Synonym
- Titriplex I Synonym
- α,α′,α′′-Trimethylaminetricarboxylic acid Synonym
- Triglycine Synonym
- Hampshire NTA acid Synonym
- Versene NTA acid Synonym
- Chelest NT Synonym
- Nitrilotris(methylenecarboxylic acid) Synonym
- Dissolvine A Synonym
- NSC 2121 Synonym
- Tris(hydroxycarbonylmethyl)amine Synonym
- Nitrilo-N,N,N-triacetic acid Synonym
- 412: PN: WO2007070372 PAGE: 72 claimed protein Synonym
- Trilon AS Synonym
- Tris(carboxymethyl)amine Synonym
- Dissolvine AZ Synonym
- N 0098 Synonym
- (Bis-carboxymethyl-amino)-acetic acid Synonym
- Glycine-N,N-diacetic acid Synonym
- 2-[Bis(carboxymethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.14 g/mol | CAS Common Chemistry |
| 191.13899999999998 g/mol | RDKit | |
| 191.139 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitrilotriacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO6/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=MGFYIUFZLHCRTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C (decomp) | CAS Common Chemistry |
| Name | Nitrilotriacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | -1.4577999999999993 | RDKit |
| -1.4578 | RDKit | |
| Molar Refractivity | 39.3474 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 191.042987008 g/mol | RDKit |
| Density | >1 g/cm3 @ 20 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 191.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO6.
