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.<br>Dataset originally posted on 10/21/2021<br>Science Inventory, CCTE products: https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&amp;showCriteria=2&amp;keyword=CCTE&amp;TIMSType=&amp;TIMSSubTypeID=&amp;epaNumber=&amp;ombCat=Any&amp;dateBeginPublishedPresented=07/01/2017&amp;dateEndPublishedPresented=&amp;dateBeginUpdated=&amp;dateEndUpdated=&amp;DEID=&amp;personName=&amp;personID=&amp;role=Any&amp;journalName=&amp;journalID=&amp;publisherName=&amp;publisherID=&amp;sortBy=pubDate&amp;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，收录经人工审编的化学物质，并将其映射至包含各类化学标识符（如化学同义词、系统命名、CAS登记号（CAS Registry Number）及其他标识）的关联数据，且在适宜场景下附带化学结构表征。DSSTox的核心目标是精准呈现各类化学物质及其结构、标识符，以及对环境研究与监管领域至关重要的相关化学名录。DSSTox可为美国环境保护署旗下多款计算毒理学与暴露在线应用提供化学与化学基础支撑，包括Comptox化学品仪表盘（CompTox Chemicals Dashboard）、生态毒性知识库（EcoTox Knowledgebase）、GenRa等。DSSTox数据集可通过上述在线软件应用、公共应用程序接口（Application Programming Interface, API）以及可下载的Excel/CSV文件公开获取。本页面提供多款可下载的Excel文件，这些文件总计涵盖美国环境保护署Comptox化学品仪表盘内超过120万种化学物质。每份文件均列出单种化学物质，并提供该物质与CAS登记号（CAS RN）、INCHIKEY、IUPAC命名（IUPAC-Name）、SMILES、分子式、平均分子量、单同位素分子量、适用于定量构效关系分析的SMILES（QSAR-Ready SMILES）、适用于质谱分析的SMILES（MS-Ready SMILES）及各类标识符的映射关系。
本数据集最初发布于2021年10月21日
科学库存（Science Inventory）、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