Computational Chemistry and Toxicology of Phosphonate Esters of Alkyl Acetoacetates, an Unexplored Class of V-Agents
Georgios Pampalakis, Eleni Pontiki · 2026
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Description
Pampalakis and Pontiki profile an obscure family of nerve agents entirely by computer. Their 2026 paper studies the phosphonate esters of alkyl acetoacetates. These little-known members of the V-agent class, which includes VX, exist as two geometric forms. The E and Z isomers have largely unmeasured properties. The authors applied computational tools to predict absorption, chemical behaviour, and structure-related toxicity.
The models predict these agents penetrate skin, making them contact hazards, and also cross the gut wall and the blood-brain barrier. Certain liver enzymes were predicted to handle the two isomers differently, which may explain reports that the E forms are far more toxic than their Z counterparts. Stability analysis likewise supported the reported fragility of the Z forms. The authors present this first detailed in-silico description as groundwork for countermeasures, requiring targeted laboratory validation.
Catalog record
| CREATOR | Georgios Pampalakis, Eleni Pontiki |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 36 KB |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |