From the dataset with 471 compounds associated with DILI reports (available in the Supplementary material: "DB_ConsensusChemSpace_DILI.csv"), hepatotoxicity cell activity and cytochrome inhibition data were constructed and analyzed in their different chemical space representations based on chemical, physicochemical, structural, and in vitro (bioactivity) profile: cytochrome and hepatotoxic cell activity. The implementation of different chemical representations to analyze chemical spaces has been recently termed multiverse chemical space analysis .