Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

The foundation of chemical safety testing relies on chemistry information such as high-quality chemical structures and physical chemical properties. This information is used by scientists to predict the potential health risks of chemicals.The iCSS CompTox Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The dashboard provides access to a variety of information on over 700,000 chemicals currently in use. Within the dashboard, users can access chemical structures, experimental and predicted physicochemical and toxicity data, and additional links to relevant websites and applications. It maps curated physicochemical property data associated with chemical substances to their corresponding chemical structures.This data are compiled from sources including the EPA’s computational toxicology research databases, and public domain databases such as the National Center for Biotechnology Information’s PubChem database. This dataset is a mapping file between the dashboard chemicals and the associated InChIStrings and InChIKeys. This file is the version produced by an export of the database on July 1st 2016

化学品安全测试的基础依托于高质量化学结构、理化性质等化学信息。科研人员可借助此类信息预测化学品的潜在健康风险。iCSS CompTox仪表盘（iCSS CompTox Dashboard）是美国环境保护署（Environmental Protection Agency, EPA）开发的一系列仪表盘工具之一，用于协助评估化学品安全。该仪表盘可提供当前在用的70余万种化学品的各类相关信息，用户可在其中获取化学品结构、实验与预测得到的理化性质及毒性数据，以及相关网站与应用程序的额外链接。该仪表盘将经过整理的化学品相关理化性质数据与对应化学结构进行关联映射。此类数据整合自多个来源，包括EPA的计算毒理学研究数据库，以及美国国家生物技术信息中心（National Center for Biotechnology Information）的PubChem数据库（PubChem Database）等公共领域数据库。本数据集为该仪表盘收录化学品与其关联的InChI字符串（InChIStrings）及InChI密钥（InChIKeys）之间的映射文件。该文件为2016年7月1日对数据库进行导出操作所生成的版本。