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（Environmental Protection Agency，EPA）的分布式结构可检索毒性（Distributed Structure-Searchable Toxicity，DSSTox）数据库收录经精选整理的化学物质，其关联数据涵盖化学标识符（即化学同义词、系统命名、CAS登记号及其他标识类型），并在适宜场景下提供化学结构表征。DSSTox的核心目标是精准呈现化学物质、其结构与标识符，以及对环境研究与监管界具有重要意义的相关化学名录。 DSSTox为EPA的计算毒理学与暴露量在线应用提供化学与化学基础支撑，其中包括CompTox化学品仪表盘（CompTox Chemicals Dashboard）、生态毒理学知识库（EcoTox Knowledgebase）、GenRa等工具。DSSTox数据可通过上述在线软件应用、公共应用程序编程接口（Application Programming Interface，API）以及可下载的Excel/CSV文件公开获取。 本页面提供多款Excel文件供下载。上述Excel文件汇总收录了EPA CompTox化学品仪表盘内超过120万种化学物质的列表。这些文件逐一列出每种化学物质，并提供该物质与CAS RN、INCHIKEY、IUPAC-Name、SMILES、分子式、平均相对分子质量、单同位素质量、适用于定量结构活性关系（Quantitative Structure-Activity Relationship，QSAR）的SMILES、适用于质谱（Mass Spectrometry，MS）分析的SMILES及各类标识符的映射关系。 本数据集最初于2021年10月21日发布于Science Inventory、CCTE产品库：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