Cancer is one of the common clinical diseases, there are a large number of patients who died from cancer in the world. Although chemotherapy is important method to against cancer, the adverse effects and multi-drug resistance of chemotherapeutic drugs require us to develop new chemical drugs to fight with cancer. It is a good strategy to find new drugs that establish a small molecule database and use a combination of computer virtual screening and experimental screening to discover a new drug for specific target proteins, cell lines, bacteria, and pests. The method of screen in the database greatly improved the rate of new drug discovery which can find small molecules with good activity in a very short time. Here, we prove a new vanillin derivatives database which have integrated the data information of vanillin such as structure, activity and toxicity. The database will provide a broad source of Vanillin derivatives and it will help for the subsequent screening of Vanillin derivatives for various bioactivity.