An up-to-date salt table is available in your CDD Vault, by clicking on the batch salt field of any registered compound. You can also download the up-to-date table at the same location. If you do not see a necessary salt or solvent, please contact support to request it.
For complete molecule registration guidelines, please look here and here.
Salt table (log-in required)
Solvents of crystallization
Updated on 08/20/2014
An up-to-date list of solvents is available in your CDD Vault, when you edit the solvent field of any batch. If you do not see a necessary solvent, please contact support to request it.
| Name | CXSMILES |
|---|---|
| no solvate | |
| H2O | O |
| Acetone | CC(C)=O |
| n-Butanol | CCCCO |
| s-Butanol | CCC(C)O |
| t-Butanol | CC(C)(C)O |
| Diethyl ether | CCOCC |
| Dimethylsulfoxide | CS(C)=O |
| 1,4-Dioxane | C1COCCO1 |
| Ethanol | CCO |
| Ethylacetate | CCCC(O)=O |
| Hexane | CCCCCC |
| Isobutanol | CC(C)CO |
| Isopropanol | CC(C)O |
| Methanol | CO |
| Methylene Chloride | ClCCl |
| Pentane | CCCCC |
| n-Propanol | CCCO |
| Tetrahydrofuran | C1CCOC1 |
Salt table
An up-to-date salt table is available in your CDD Vault, by clicking on the batch salt field of any registered compound. Or click here and log-in to your CDD account, to go directly to the salt table. You can also download the up-to-date table from the CDD salt table.
Every salt in the table contains the following fields:
| Name | The standard salt name that is displayed in the batch information. |
| Code | Salt code prefix that is used in bath naming in some vaults. |
| Salt vendor strings |
Synonyms that will be accepted during compound registration, when the salt and stoichiometry are imported as a separate "salt" batch field. |
| Structure |
SMILES structure of the salt that will be used for automated salt stripping from structure. Please note that most salts will be stored in neutralized form. |