Obsolete: 543
Summary
| Name: | CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED |
| Formula: | C2 H18 Ca O7 |
| Formal charge: | 2 |
| Formula weight: | 194.238 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.02b | InChI=1/C2H6O.Ca.6H2O/c1-2-3;;;;;;;/h3H,2H2,1H3;;6*1H2/q;+2;;;;;;/rC2H18CaO7/c1-2-10-3(4,5,6,7,8)9/h10H,2,4-9H2,1H3/q+2 |
| InChIKey | InChI | 1.02b | GZQZFTHFKJTPMQ-AAKHSWEKAV |
| SMILES_CANONICAL | CACTVS | 3.341 | O|[Ca++](|O)(|O)(|O)(|O)(|O)|OCC |
| SMILES | CACTVS | 3.341 | O|[Ca++](|O)(|O)(|O)(|O)(|O)|OCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[O@@H][Ca+2]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC[OH][Ca+2]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2] |
