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Molecule
Tetrasodium Etidronate
CAS: 3794-83-0 · C2H8Na4O7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3794-83-0
- Molecular Formula
- C2H8Na4O7P2
- Molecular Mass
- 297.99 g/mol
Identifiers
CAS Registry Number
3794-83-0
SMILES
CC(O)(P(=O)(O)O)P(=O)(O)O.[Na].[Na].[Na].[Na]
InChI Key
ZUNAHCVPCWCNPM-UHFFFAOYSA-N
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);;;;
Names and Synonyms
- Tetrasodium Etidronate Synonym
- Phosphonic acid, P,P′-(1-hydroxyethylidene)bis-, sodium salt (1:4) Synonym
- Phosphonic acid, (1-hydroxyethylidene)di-, tetrasodium salt Synonym
- Phosphonic acid, (1-hydroxyethylidene)bis-, tetrasodium salt Synonym
- 1-Hydroxyethane-1,1-diphosphonic acid tetrasodium salt Synonym
- Tetrasodium 1-hydroxy-1,1-ethanediphosphonate Synonym
- Tetrasodium (1-hydroxyethylidene)bis[phosphonate] Synonym
- Dequest 2016 Synonym
- Sequion 10Na4 Synonym
- Tetrasodium etidronate Synonym
- Tarpinel 4NL Synonym
- Turpinal 4NL Synonym
- Defloc EN 43 Synonym
- 1-Hydroxyethylidene-1,1-diphosphonic acid tetrasodium salt Synonym
- SHEDN Synonym
- DQ 2016 Synonym
- Tetrasodium (1-hydroxyethylidene)diphosphonate Synonym
- Encap 81105 Synonym
- (Hydroxyethylidene)diphosphonic acid tetrasodium salt Synonym
- Briquest ADPA 21SH Synonym
- Chelest PH 214 Synonym
- Dequest 2016D Synonym
- Tetrasodium HEDP Synonym
- Feliox 115A tetrasodium salt Synonym
- Tetrasodium hydroxyethylidene-1,1-diphosphonate Synonym
- PH 214 Synonym
- Etidronic acid Tetrasodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.99 g/mol | CAS Common Chemistry |
| 297.987 g/mol | RDKit | |
| 302.019 g/mol | chempirical lib | |
| 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 |
| 135.29 Ų | RDKit | |
| LogP | -2.5154000000000005 | RDKit |
| -2.5154 | RDKit | |
| Molar Refractivity | 57.728000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 297.93360297600003 g/mol | RDKit |
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 = 297.99 g/mol. Edit any field — others recompute live.
