In the conceptual frame of “One Health”, the safety crisis caused by various toxicological issues due to chemical exposure is of great concern. The urgent demand for environmentally safe chemicals is increasing the awareness of the importance of designing non-toxic chemical molecules. The expanding toxicological data can provide a foundation for studying interactions between the living organisms and environment. However, a large amount of toxicological data is fragmented and scattered in the literature and online resources. Thus, to promote the more efficient use of toxicological information, further collection and collation of the current toxicity data is urgent. In the present review, we discuss the application of existing toxicological data to support environmental risk assessment and guide green chemical design. The importance of chemical toxicity data for human health and ecological risk assessment, trends of available chemical toxicity data, details of the common structural features associated with different toxicity endpoints, and applications of toxicological big data in toxicity prediction combined with artificial intelligence are described and discussed. Additionally, based on the systematic collection and analysis of the current toxicity data, a reorganized toxicological databank is provided to cover a wider range of organic chemicals and tested species. It is expected that this work can contribute to the study of organic structural toxicity, chemical toxicity prediction, environmental risk assessment, and safer chemical design.