Distributed Structure-Searchable Toxicity (DSSTox) Database
收藏DataCite Commons2025-12-29 更新2024-07-13 收录
下载链接：
https://epa.figshare.com/articles/dataset/Chemistry_Dashboard_Data_DSSTox_Identifiers_Mapped_to_CAS_Numbers_and_Names/5588566/7
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资源简介：
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&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）的分布式结构可检索毒性数据库（Distributed Structure-Searchable Toxicity，DSSTox）收录经人工审核整理的化学物质，将其与多类数据建立映射关联，涵盖化学标识符（chemical identifiers），包括化学同义词、系统命名名称、CAS登记号（CAS Registry Numbers）等，以及适配场景下的化学结构表征。
DSSTox的建设目标是精准呈现化学物质、其结构与各类标识符，以及对环境研究与监管领域至关重要的相关化学名录。
DSSTox为美国环境保护署（EPA）的计算毒理学与暴露评估在线应用提供化学基础支撑，包括CompTox化学品仪表盘（CompTox Chemicals Dashboard）、EcoTox知识库（EcoTox Knowledgebase，原文笔误为Knowledgbase）、GenRa等多款工具。
DSSTox数据可通过上述在线软件应用、公共应用程序编程接口（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，上述文件总计收录了EPA CompTox化学品仪表盘内超过120万种化学物质，逐一列出每种化学物质，并提供其与CAS登记号（CAS RN）、INCHIKEY、IUPAC名称（IUPAC-Name）、SMILES、分子式（Molecular Formulae）、平均相对分子质量（Average Mass）、单同位素相对分子质量（Monoisotopic Mass）、适配定量结构-活性关系（Quantitative Structure-Activity Relationship，QSAR）的SMILES（QSAR-Ready SMILES）、适配质谱（Mass Spectrometry，MS）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。
科学产品清单（CCTE出品）：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
提供机构：
The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure创建时间：
2021-10-21
搜集汇总
数据集介绍
以上内容由遇见数据集搜集并总结生成
