Distributed Structure-Searchable Toxicity (DSSTox) Database

EPA’s Distributed Structure-Searchable Toxicity (DSSTox) database contains curated chemical substances mapped to data including chemical identifiers (i.e., chemical synonyms, systematic names, CAS Registry Numbers and others) and, where appropriate, chemical structure representations. The goal for DSSTox is to accurately represent chemical substances, their structures and identifiers, as well as relevant chemical lists which are important to the environmental research and regulatory community. DSSTox provides the chemical and chemistry underpinning for EPA’s computational toxicology and exposure online applications including the CompTox Chemicals Dashboard, EcoTox Knowledgbase, GenRa, and more. DSSTox data is publicly accessible through these online software applications, a public API and these downloadable excel/csv file. There are several excel files which can be downloaded from this page. Collectively, these excel files include a listing of the over 1.2 million chemicals in the EPA CompTox Chemicals Dashboard. The files list each chemical and provide the mapping of the chemical to CAS RN, INCHIKEY, IUPAC-Name, SMILES, Molecular Formulae, Average Mass, Monoisotopic Mass, QSAR-Ready SMILES, MS-Ready SMILES and Identifiers.Dataset originally posted on 10/21/2021Science Inventory, CCTE products: https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&showCriteria=2&keyword=CCTE&TIMSType=&TIMSSubTypeID=&epaNumber=&ombCat=Any&dateBeginPublishedPresented=07/01/2017&dateEndPublishedPresented=&dateBeginUpdated=&dateEndUpdated=&DEID=&personName=&personID=&role=Any&journalName=&journalID=&publisherName=&publisherID=&sortBy=pubDate&count=25

美国环境保护署（EPA）的分布式结构可搜索毒性（DSSTox）数据库包含了经过精心整理的化学物质及其对应的数据，包括化学标识符（例如，化学同义词、系统命名法、CAS登记号以及其他标识）以及适当的化学结构表示。DSSTox的目标是准确表征化学物质、其结构和标识符，以及对于环境研究和监管社区至关重要的相关化学列表。DSSTox为美国环境保护署的计算毒理学和暴露在线应用提供了化学和化学基础，包括CompTox化学仪表板、EcoTox知识库、GenRa等。DSSTox数据可通过这些在线软件应用、公共API以及可下载的excel/csv文件进行公开访问。该页面上可下载的几个excel文件共同包含了超过120万种化学物质，详细列出了EPA CompTox化学仪表板中的化学物质，并为每种化学物质提供了与CAS RN、INCHIKEY、IUPAC名称、SMILES、分子式、平均分子量、单同位素质量、QSAR准备好的SMILES、MS准备好的SMILES和其他标识符的映射。数据集最初于2021年10月21日发布在科学库存中，CCTE产品：https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&showCriteria=2&keyword=CCTE&TIMSType=&TIMSSubTypeID=&epaNumber=&ombCat=Any&dateBeginPublishedPresented=07/01/2017&dateEndPublishedPresented=&dateBeginUpdated=&dateEndUpdated=&DEID=&personName=&personID=&role=Any&journalName=&journalID=&publisherName=&publisherID=&sortBy=pubDate&count=25

搜集汇总

背景与挑战

背景概述

DSSTox数据库是一个由EPA维护的毒性数据库，包含超过120万种化学物质的详细信息，如CAS编号、SMILES结构等，支持计算毒理学研究和在线应用。数据通过多种格式公开，便于科研和监管使用。