Pesticides and Genotoxicity Data

A collection of plant protection product and biocide substances (active ingredients, impurities, and metabolites), and of substances with genotoxicity data, to accompany the article "Compartive Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data" in Chemical Research in Toxicology. See the publication for more details. DOI: 10.1021/acs.chemrestox.5c00198 Column descriptions: Column name Description Pesticide? Was this substance identified in at least one of the pesticide data sets? Genotoxicity data? Was this substance identified in at least one of the genotoxicity data sets? Ames result Ames positive or negative, after integrating results from all data sets in vitro MCGM result in vitro MCGM positive or negative, after integrating results from all data sets in vitro MN result in vitro MN positive or negative, after integrating results from all data sets in vivo MN result in vivo MN positive or negative, after integrating results from all data sets in vitro CA result in vitro CA positive or negative, after integrating results from all data sets in vivo CA result in vivo CA positive or negative, after integrating results from all data sets canonical SMILES SMILES for the substance after chemical structure standardization Murcko Scaffold Murcko scaffold for the substance. Substance without a ring have no Murcko scaffold InChI InChI for the substance after chemical structure standardization Ames S9 Ames S9 status for each data set with an Ames result fo the substance NAME Name of the substance in each data set Source Datasets List of all data sets in which the substance appeared CAS List of all CAS number associated with the substance in any of the data sets