ToxPrint - A Public Set of Chemotypes


ToxPrint is a public set of chemotypes encoded in the XML-based substructure definition language CSRML. ToxPrint contains three basic subsets.

The ToxPrint chemotype library can be applied by using the ChemoTyper program. ToxPrint had been developed by Chihae Yang and Altamira LLC for the U.S. FDA, Center for Food Safety and Applied Nutrition (CFSAN), Office of Food Additive Safety (OFAS).

Features & Functionality

  • ToxPrint contains >700 chemotypes
  • Generic fragments for atom, bond, ring, functional group types including regulatory structural categories, such as the FDA Redbook categories and EPA pesticides categories
  • Structural alerts, such as genotoxic carcinogenicity (e.g., Ashby-Tennant)
  • TTC categories, such as cancer TTC categories (Kroes)

User Interface

  • XML based text file without an user interface

System Requirements

  • ChemoTyper running on Microsoft Windows XP/Vista/7/8 (win32)

Additional Info

Downloadable PDFs

Slide Show

  • Chemotypes, ToxPrints and ChemoTyper

ChemoTyper - Profiling Chemical Datasets


ToxPrint is available for download for registered users on the ToxPrint website.