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Microcystis aeruginosa is one of the most common algae found in eutrophicated water bodies. Alkaline phosphatase (AKP) can be produced by Microcystis aeruginosa to utilize organic phosphates under phosphorus deficiency stress, thereby AKP can be regarded as an important indicator for algal growth. Sulfur compounds are ubiquitous in waters, while investigation on the interactions between sulfur compounds and Microcystis aeruginosa is limited. In this work, we introduced 33 types of sulfur compounds to culture Microcystis aeruginosa, and the results demonstrated that algal growth is positively related to AKP activities. Toxicity of organic sulfur compounds was further evaluated using Toxicity Estimation Software Tool based on quantitative structure-activity relationship prediction. The algal growth results exhibited strong correlation to the toxicity endpoints suggesting the organic sulfur compounds inhibits the algal growth as toxic matters. K-means cluster analyses have been carried out subsequently via Python based on the results of algal growth and AKP activities of each sample and statistically, the sulfur compounds can be adequately clustered into 2 groups. According to clustering results, sulfonic acids exhibit low toxicity while sulfur amino acids can be considered as more toxic compounds. Graphical abstract Varied sulfur compounds (33 types) were investigated to find out the interactions between them and Microcystis aeruginosa, a common alga. K-means cluster and correlation analyses demonstrate that algal growth and alkaline phosphatase activities exhibited strong correlation to the predicted toxicity endpoints.