Description
The dataset file contains a list of parent compound names and standardized SMILES strings for both the parent compounds and reported transformation products. The data in the DB-J-ENV tab was compiled from journal publications, and the data in the DB-EFSA-ENV tab was compiled from European Food Safety Authority (EFSA) reports.
This dataset is associated with the following publication:
Yuan, C., C. Stevens, and E. Weber. Reaction Library to Predict Direct Photochemical Transformation Products of Environmental Organic Contaminants in Sunlit Aquatic Systems. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 54(12): 7271–7279, (2020).
Resources
| Name | Format | Description | Link |
|---|---|---|---|
| Product_Structure_Datafile.xlsx | XLS | Product_Structure_Datafile.xlsx | Open resource |