This dataset gather data files and script that are related to the creation of a database for suspect screening analysis of 291 transformation products (TPs) of tebuconazole, assisted by in silico workflows. There are several types of files: (1) The enhance created database itself, in .csv format ; (2) All structures of TPs of the database in one file, in the in .sdf format ; (3) Structure of each TPs of the database in differents .mol files, compressed in a .zip file. ; (4) A compilation of the scripts used for the database creation, in .rmd format.