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Pentetic Acid
CAS: 67-43-6 | C14H23N3O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-43-6
Molecular Formula:
C14H23N3O10
Molecular Mass:
393.35 g/mol
Names and Synonyms:
Pentetic Acid
Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-
N,N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine
[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic acid
Chel 330 acid
1,1,4,7,7-Diethylenetriaminepentaacetic acid
Monaquest CAI
3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-
Acetic acid, 2,2′,2′′,2′′′-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-
Diethylenetriamine-N,N,N′,N′′,N′′-pentaacetic acid
DTPA
DETPA
Pentetic acid
Pentacarboxymethyl diethylenetriamine
Detarex
Diethylenetriaminepentaacetic acid
Hamp-Ex Acid
Complexon V
Dabeersen 503
DETP
Detapac
DPTA
Titriplex V
Clewat DA
Chel DTPA
Dissolvine D
NSC 7340
25: PN: WO2013046163 PAGE: 13 claimed sequence
Trilon CS
Chelest 3PA
Chelest PA
[(2-[[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino]-ethyl)-carboxymethyl-amino]-acetic acid
2-[Bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
Chelest PA-SD
D 1
Identifiers:
SMILES:
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
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 | 393.35 g/mol | CAS Common Chemistry |
| 393.3490000000002 g/mol | RDKit | |
| 393.13834393599996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylenetriaminepentaacetic acid | CAS Common Chemistry |
| Pentetic acid | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 196.21999999999997 Ų | RDKit |
| LogP | -2.6845999999999934 | RDKit |
| Molar Refractivity | 87.49900000000005 | RDKit |
