Chemicals are better described by structures than names. It is much easier to understand the nature of a chemical or compare two chemicals by looking at their structures rather than at their names. With this in mind, to facilitate the communication between scientists and policymakers who work together against the proliferation of chemical weapons, we have curated and structurally annotated lists of chemicals of CW-proliferation concern implemented by a number of relevant international frameworks and international organizations.

We have annotated the lists with figures of 2D chemical structures (exact structures for individual chemicals and Markush structures for families of chemicals) as well as links to fully interactive three-dimensional representations of the chemicals through the National Library of Medicine’s iCn3D service.

To facilitate the work of cheminformaticians, we added to the tables downloadable 2D coordinates of the chemical structures as well as structural identifiers, which are strings that can be algorithmically converted into chemical structures. In particular, we provide three different structural identifiers: SMILES, InChI codes, and InChiKey codes.

Our tables also provide access to a great deal of additional external resources curated by third parties. In particular, they provide links to the PubChem database, where users can find a wealth of data curated by the National Library of Medicine, including information on use and manufacturing, identification, safety and hazards, toxicity and much more. They also provide links to the Chemistry WebBook from the National Institute of Standards and Technology (or NIST), where users can find information on the physicochemical properties of the chemicals as well as analytical chemistry information, such as spectroscopy, mass spectrometry, and chromatography data.  

Finally, we have annotated the tables with information that highlights the overlaps within the various lists, noting for each entry of each list whether that chemical is covered by one or more additional lists, either as an individual chemical or as a member of a family of chemicals. Importantly, to further highlight overlaps and differences between the lists, we also provide a synoptic table in which all the lists are provided side-by-side on one page.

To learn more about our tables, watch our presentation at the 2021 Virtual Conference on Chemistry and its Applications (VCCA) and read our Journal of Chemical Information and Modeling article.

A part of this work has been done within the scope of the Stimson Center’s Cheminformatics project, a collaborative project involving the Stimson Center’s Partnership in Proliferation Prevention’s Program and the Costanzi Research Group at American University. We gratefully acknowledge financial support from Global Affairs Canada.