Links to Structural and Toxicity Databases

NOTE:This list is not maintained, it reflects the status of 2000.

This is my personal collection of links to structural and toxicity databases. It has a strong bias against sites, which require plug-ins, provide binary data (not everyone uses Windows) or are unaffordable. Please mail me, for additions and corrections.


  1. Raw Data
    National Toxicology Program (NTP), data from NTP experiments, with structures and expert evaluations
    Carcinogenic Potency Database (CPDB), very detailed data from carcinogenicity experiments (NTP and general literature)
    Genetic Activity Profiles (GAP), genotoxicity data, free Windows program, raw data on request
    The University of Minnesota Biocatalysis/Biodegradation Database (UM-BBD), biodegradation pathways primarily for xenobiotic, chemical compounds
    Contaminant Exposure and Effects--Terrestrial Vertebrates (CEE-TV), database of contaminant exposure and effects for terrestrial vertebrates residing on the US Atlantic Coast
    European Chemicals Bureau (ECB), you can order the International Uniform Chemical Information Database (IUCLID) with data for 'High Production Volume Chemicals' (HPVCs) on CD-ROM, beware: one of the slowest sites on this planet
    Data from the Freiburg Machine Learning Lab
    /data/, toxicological and structural data from our projects
  2. Evaluations
    National Toxicology Program (NTP), data from NTP experiments, with structures and expert evaluations
    TOXNET, various toxicity databases, e.g. HSDB (Hazardous Substances Data Bank), IRIS (Integrated Risk Information System), CCRIS (Chemical Carcinogenesis Research Information System), Gene-Tox (Genetic Toxicology), etc, no plug-ins required
    SIS Chemical Information Page, links to the HSDB and structural databases, requires the Chemscape plug-in :-(
    IARC Monographs, human carcinogenicity evaluation of more than 850 agents
    EXTOXNET, toxicity evaluations for pesticides
    ATSDR Minimal Risk Levels (MRLs), MRLs for non-neoplastic endpoints, derived from no-observed-adverse-effect-levels and uncertainty factors
    Chemical Health & Safety Data, physical chemical data, health and safety information for more than 2000 chemicals
    International Toxicity Estimates for Risk, Evaluations (ITER), toxicity evaluations from various agencies
    Material Safety Datasheets (MSDS), one of the uncountable MSDS sites on the net


National Toxicology Program (NTP), the NTP site has also 2D and 3D structures
The NCI Structural Database, public part of the NCI Drug Information System 3D Database, 2D and 3D structures, web interface: Enhanced NCI Database Browser
ChemID, ChemID by GratefulMed, CAS, Nomenclature and Synonyms, no structures
ChemIDplus, ChemID with structures, needs the Chemscape Plug-In :-(
ChemFinder, very useful, but structures are in proprietary ChemDraw format :-(
NIST Chemistry WebBook, 2d and (computed) 3d structures, physical properties
Data from the Freiburg Machine Learning Lab, toxicological and structural data from our projects

© in silico toxicology and Machine Learning Lab