A curated and enriched dataset focused on the acute dermal toxicity of small organic molecules. The data were sourced from the REACH Study Results Database, ToxValDB, and relevant scientific literature, and were curated as part of the study by Borba et al. (https://ehp.niehs.nih.gov/doi/10.1289/EHP9341). The final dataset includes 2,616 compounds, enriched with 1,003 Mordred descriptors, as well as MACCS and Morgan fingerprints derived from their 2D molecular structures. Each compound is labelled as either “1” (toxicant) or “0” (non-toxicant), indicating its classification based on acute dermal toxicity. Information on the compounds CAS, CID, InChIKey etc. are also included whenever possible, retrieved from the PubChem database.

Synthesizing Knowledge, Curating Insights: