DESs: New ionic fluids

Sussex Drug Discovery Centre

You will surely have heard of ILs or ionic liquids, which were discovered more than a century ago, but have you hear of the new variety of ionic fluids called Deep Eutectic Solvents or DES?
I had certainly not come across DES until this recent joint publication by Spanish and Scottish research groups. (http://onlinelibrary.wiley.com/doi/10.1002/anie. 201400889/abstract)
A Deep Eutectic Solvent is a type of ionic solvent with special properties. It is composed of two or three cheap and safe components that together form an eutectic mixture, with a melting point much lower than either of the individual components. They were first described in 2003 when Abbot and co-workers reported on a low melting mixture of a 1:2 mole ratio of choline chloride (2-hydroxyethyl-trimethylammonium chloride [ChCl]) and urea. Since then many different mixtures have been described. In most cases a DES is obtained by mixing a quaternary ammonium salt with…

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On the myth of chemical structure format conversion

Cheminformatics 2.0

There has been a lot of work, many products, and plenty said on the topic of converting chemical structures from one format to another, and a number of well used and highly regarded packages (e.g. OpenBabel) that specialise in providing this capability. Less well discussed, it would seem, is that when it comes to connection-table formats used to encode chemists’ sketches of molecules, there are no software packages and no two formats for which a round trip conversion can be reliably carried out without losing information, even if the chemical entities being expressed fall within the applicable domain of both formats.

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