一个用于探索除草剂物理化学性质的交互式数据库。

An interactive database to explore herbicide physicochemical properties.

作者信息

Gandy Michael N, Corral Maxime G, Mylne Joshua S, Stubbs Keith A

机构信息

School of Chemistry and Biochemistry, The University of Western Australia, 35 Stirling Highway, Crawley, WA 6009, Australia.

出版信息

Org Biomol Chem. 2015 May 28;13(20):5586-90. doi: 10.1039/c5ob00469a. Epub 2015 Apr 21.

DOI:10.1039/c5ob00469a

PMID:25895669

Abstract

Herbicides are an essential tool not only in weed management, but also in conservation tillage approaches to cropping. The first commercial herbicides were released in the 1940s and hundreds more since then, although genetic resistance to them is an issue. Here, we review the experimental and estimated physicochemical properties of 334 successful herbicidal compounds and make available a dynamic electronic database containing detailed analyses of the main chemical properties for herbicides and which adopts the Simplified Molecular-Input Line-Entry System (SMILES) for describing the structure of chemical molecules. This fully available resource allows for the rapid comparison of potential new herbicidal compounds to the chemical properties of known herbicides.

摘要

除草剂不仅是杂草管理的重要工具，也是作物保护性耕作方法中的重要工具。首批商业除草剂于20世纪40年代问世，自那时起又有数百种除草剂出现，尽管对它们产生基因抗性是一个问题。在此，我们综述了334种成功的除草化合物的实验和估算物理化学性质，并提供了一个动态电子数据库，其中包含除草剂主要化学性质的详细分析，且采用简化分子输入线性输入系统（SMILES）来描述化学分子的结构。这个完全可用的资源能够将潜在的新型除草化合物与已知除草剂的化学性质进行快速比较。