Chemical Metadata from the CompTox Chemicals Dashboard Linked to Predicted Spectra

Name: Chemical Metadata from the CompTox Chemicals Dashboard Linked to Predicted Spectra
Creator: The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure
Published: 2024-04-11 16:39:28
License: 暂无描述

DataCite Commons2024-04-11 更新2024-07-13 收录

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https://epa.figshare.com/articles/dataset/Chemical_Metadata_from_the_CompTox_Chemicals_Dashboard_Linked_to_Predicted_Spectra/7660976/1

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资源简介：

Chemical metadata from the CompTox Chemicals Dashboard are linked through the unique DSSTox chemical identifier (DTXCID) enabling integration to predicted mass spectral data. Chemical metadata includes CASRN, molecular formula, SMILES, presence in lists, and data source occurrences.

本数据集的化学品元数据源自CompTox化学品数据库（CompTox Chemicals Dashboard），通过唯一的DSSTox化学品标识符（DTXCID）实现关联，可与预测质谱数据进行集成。该化学品元数据涵盖CAS登记号（CASRN）、分子式、简化分子线性输入规范（SMILES）、列表收录情况以及数据源关联记录。

提供机构：

The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure

创建时间：

2019-02-01