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Molecule
Clodronate Sodium
CAS: 22560-50-5 · CH4Cl2Na2O6P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22560-50-5
- Molecular Formula
- CH4Cl2Na2O6P2
- Molecular Mass
- 290.87 g/mol
Identifiers
CAS Registry Number
22560-50-5
SMILES
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O.[Na].[Na]
InChI Key
OQNIOBHHYSEHCE-UHFFFAOYSA-N
InChI
InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;
Names and Synonyms
- Clodronate Sodium Common Name
- Sodium clodronate Synonym
- BM 06011 Synonym
- Clodronate sodium Synonym
- Disodium clodronate Synonym
- Lodronate Synonym
- Ostac Synonym
- Dichloromethylenebisphosphonic acid disodium salt Synonym
- Diphosfonal Synonym
- Clodronate disodium salt Synonym
- Bonefos Synonym
- Clasteon Synonym
- Mebonat Synonym
- DClMDP Synonym
- Difoafonal Synonym
- Clodronic acid disodium salt Synonym
- Loron Synonym
- Ossiten Synonym
- Disodium (dichloromethylene)bisphosphonate Synonym
- Clodronate disodium Synonym
- Phosphonic acid, P,P′-(dichloromethylene)bis-, sodium salt (1:2) Synonym
- Phosphonic acid, (dichloromethylene)di-, disodium salt Synonym
- Phosphonic acid, (dichloromethylene)bis-, disodium salt Synonym
- Sodium (dichloromethylene)diphosphonate Synonym
- Disodium (dichloromethane)diphosphonate Synonym
- Disodium (dichloromethylene)diphosphonate Synonym
- (Dichloromethylene)diphosphonate disodium Synonym
- Dichloromethylenediphosphonic acid disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.87 g/mol | CAS Common Chemistry |
| 290.871 g/mol | RDKit | |
| 292.881 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)C(Cl)(Cl)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);; | CAS Common Chemistry |
| InChI Key | InChIKey=OQNIOBHHYSEHCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Clodronate sodium | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | -0.33089999999999953 | RDKit |
| -0.3309 | RDKit | |
| Molar Refractivity | 50.03320000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 289.865555028 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.
External Resources
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MW = 290.87 g/mol. Edit any field — others recompute live.
