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Tetrasodium Etidronate
CAS: 3794-83-0 | C2H8Na4O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3794-83-0
Molecular Formula:
C2H8Na4O7P2
Molecular Mass:
297.99 g/mol
Names and Synonyms:
Tetrasodium Etidronate
Phosphonic acid, P,P′-(1-hydroxyethylidene)bis-, sodium salt (1:4)
Phosphonic acid, (1-hydroxyethylidene)di-, tetrasodium salt
Phosphonic acid, (1-hydroxyethylidene)bis-, tetrasodium salt
1-Hydroxyethane-1,1-diphosphonic acid tetrasodium salt
Tetrasodium 1-hydroxy-1,1-ethanediphosphonate
Tetrasodium (1-hydroxyethylidene)bis[phosphonate]
Dequest 2016
Sequion 10Na4
Tetrasodium etidronate
Tarpinel 4NL
Turpinal 4NL
Defloc EN 43
1-Hydroxyethylidene-1,1-diphosphonic acid tetrasodium salt
SHEDN
DQ 2016
Tetrasodium (1-hydroxyethylidene)diphosphonate
Encap 81105
(Hydroxyethylidene)diphosphonic acid tetrasodium salt
Briquest ADPA 21SH
Chelest PH 214
Dequest 2016D
Tetrasodium HEDP
Feliox 115A tetrasodium salt
Tetrasodium hydroxyethylidene-1,1-diphosphonate
PH 214
Etidronic acid Tetrasodium salt
Identifiers:
SMILES:
CC(O)(P(=O)(O)O)P(=O)(O)O.[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C2H8O7P2.4Na/c1-2(3,10(4,5)6)11(7,8)9;;;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;;;
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 | 297.99 g/mol | CAS Common Chemistry |
| 297.987 g/mol | RDKit | |
| 297.93360297600003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)C(O)(C)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H8O7P2.4Na/c1-2(3,10(4,5)6)11(7,8)9;;;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=ZUNAHCVPCWCNPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrasodium etidronate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 135.29000000000002 Ų | RDKit |
| LogP | -2.5154000000000005 | RDKit |
| Molar Refractivity | 57.728000000000016 | RDKit |
