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Structurally annotated lists of chemicals from international frameworks for the control of chemical weapons and precursors


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Presented at
ACS Spring 2020 National Meeting & Expo





International frameworks for the nonproliferation of chemical weapons (CW) and intergovernmental organizations have assembled lists of chemical warfare agents and precursors for their synthesis that are subject to controls and verification regimes. Some of these lists are compilations of individual chemicals. Other ones comprise individual chemicals as well as families of chemicals identified by a common scaffold with variable substituents.1,2<br/><br/>To support these multilateral efforts to stem CW proliferation, we are putting together a website (https://costanziresearch.com/cw-control-lists/) in which the lists of chemical warfare agents and precursors from the Chemical Weapons Convention (CWC), the Australia Group (AG), the Wassenaar Arrengement and the World Customs Organization (WCO) are collected into manually curated tables.<br/><br/>First, in our tables, all entries are annotated with chemical structures (exact structures for individual chemicals and Markush structures for families of chemicals). This is important because chemicals are better described by structures than names. A single letter difference in a chemical name can account for an important difference in the chemical structure, marking the watershed between chemicals that are controlled and those that are not. Hence, documents annotated with structures will make it easier for chemists and scientific advisors to communicate these differences to policy makers.<br/><br/>Our tables also are annotated 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.<br/><br/>Finally, to facilitate the work of chemists working in CW nonproliferation, we are annotating our tables with simplified molecular-input line-entry system (SMILES) notations, and downloadable 2D coordinates.<br/><br/>


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© Copyright 2021 Morressier GmbH.
All rights reserved.