Links to Structural and Toxicity Databases

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