Previous studies display that bile acids (Bas) could be used as carriers and pharmaceutical excipients. In this study, the selective cytotoxicity of 6 bile acids (BAs) was evaluated against hepatoma cell line HepG2, human colon carcinoma cell line HT-29, gastric cancer cell line BGC823, cervical cancer cell line Hela and hepatocyte line L02. Our study suggested that most of the BAs showed cytotoxicity against a broader spectrum of tumor cells and display high cell selectivity toward HepG2. In particular, chenodeoxy- cholic acid (CDCA) exerted the most potent selective cytotoxicity against HepG2 (IC₅₀ = 54.62 ± 3.5 µM) and low toxicity on L02 cells (IC₅₀ >200 µM). According to the structure-activity relationship, the position, configuration and number of OH groups in BAs could affect cell proliferation and selectivity. Moreover, the pre-mechanism of CDCA on HepG2 cells was studied by Giemsa staining, DAPI staining, AO/EB staining, apoptosis analysis and mitochondrial membrane potential assay. Results showed that CDCA could induce apoptosis and loss of mitochondrial transmembrane potential in HepG2 cells. The study inferred that CDCA might be a carrier and parent pharmaceutical excipient for hepatic carcinoma targeting drug.