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.

Toxicity

  1. Raw Data
    National Toxicology Program (NTP)
    http://ntp-server.niehs.nih.gov/, data from NTP experiments, with structures and expert evaluations
    Carcinogenic Potency Database (CPDB)
    http://potency.berkeley.edu/cpdb.html, very detailed data from carcinogenicity experiments (NTP and general literature)
    Genetic Activity Profiles (GAP)
    http://www.epa.gov/gap-db/, genotoxicity data, free Windows program, raw data on request
    The University of Minnesota Biocatalysis/Biodegradation Database (UM-BBD)
    http://www.labmed.umn.edu/umbbd/index.html, biodegradation pathways primarily for xenobiotic, chemical compounds
    Contaminant Exposure and Effects--Terrestrial Vertebrates (CEE-TV)
    http://www.pwrc.usgs.gov/ceetv/default.htm, database of contaminant exposure and effects for terrestrial vertebrates residing on the US Atlantic Coast
    European Chemicals Bureau (ECB)
    http://ecb.ei.jrc.it/, 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)
    http://ntp-server.niehs.nih.gov/, data from NTP experiments, with structures and expert evaluations
    TOXNET
    http://toxnet.nlm.nih.gov/, 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
    http://chem.sis.nlm.nih.gov/, links to the HSDB and structural databases, requires the Chemscape plug-in :-(
    IARC Monographs
    http://193.51.164.11/default.html, human carcinogenicity evaluation of more than 850 agents
    EXTOXNET
    http://ace.orst.edu/info/extoxnet/, toxicity evaluations for pesticides
    ATSDR Minimal Risk Levels (MRLs)
    http://www.atsdr.cdc.gov/mrls.html, MRLs for non-neoplastic endpoints, derived from no-observed-adverse-effect-levels and uncertainty factors
    Chemical Health & Safety Data
    http://ntp-server.niehs.nih.gov/Main_Pages/Chem-HS.html, physical chemical data, health and safety information for more than 2000 chemicals
    International Toxicity Estimates for Risk, Evaluations (ITER)
    http://www.tera.org/iter/, toxicity evaluations from various agencies
    Material Safety Datasheets (MSDS)
    http://siri.org/index.html, one of the uncountable MSDS sites on the net

Structures

National Toxicology Program (NTP)
http://ntp-server.niehs.nih.gov/, the NTP site has also 2D and 3D structures
The NCI Structural Database
http://dtp.nci.nih.gov/docs/3d_database/structural_information/structural_data.html, public part of the NCI Drug Information System 3D Database, 2D and 3D structures, web interface: Enhanced NCI Database Browser
ChemID
http://igm.nlm.nih.gov/, ChemID by GratefulMed, CAS, Nomenclature and Synonyms, no structures
ChemIDplus
http://chem.sis.nlm.nih.gov/chemidplus/, ChemID with structures, needs the Chemscape Plug-In :-(
ChemFinder
http://chemfinder.camsoft.com/, very useful, but structures are in proprietary ChemDraw format :-(
NIST Chemistry WebBook
http://webbook.nist.gov/chemistry/, 2d and (computed) 3d structures, physical properties
Data from the Freiburg Machine Learning Lab
www.predictive-toxicology.org/data/, toxicological and structural data from our projects

© in silico toxicology and Machine Learning Lab