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Nitrilotriacetic Acid
CAS: 139-13-9 | C6H9NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139-13-9
Molecular Formula:
C6H9NO6
Molecular Mass:
191.14 g/mol
Names and Synonyms:
Nitrilotriacetic Acid
Acetic acid, nitrilotri-
N,N-Bis(carboxymethyl)glycine
Chel 300
Complexon I
Glycine, N,N-bis(carboxymethyl)-
Nitrilotriacetic acid
NTA
Triglycollamic acid
Nitrilo-2,2′,2′′-triacetic acid
Titriplex I
α,α′,α′′-Trimethylaminetricarboxylic acid
Triglycine
Hampshire NTA acid
Versene NTA acid
Chelest NT
Nitrilotris(methylenecarboxylic acid)
Dissolvine A
NSC 2121
Tris(hydroxycarbonylmethyl)amine
Nitrilo-N,N,N-triacetic acid
412: PN: WO2007070372 PAGE: 72 claimed protein
Trilon AS
Tris(carboxymethyl)amine
Dissolvine AZ
N 0098
(Bis-carboxymethyl-amino)-acetic acid
Glycine-N,N-diacetic acid
2-[Bis(carboxymethyl)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)CC(=O)O
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)
Key Properties
Melting Point
242 °C (decomp)
CAS Common Chemistry
Density
>1 g/cm3 @ Temp: 20 °C
CAS Common Chemistry
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 | 191.14 g/mol | CAS Common Chemistry |
| 191.13899999999998 g/mol | RDKit | |
| 191.042987008 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 |
| Density | >1 g/cm3 @ Temp: 20 °C | 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 |
| LogP | -1.4577999999999993 | RDKit |
| Molar Refractivity | 39.3474 | RDKit |
