Chemistry Databases on the Web (Classified List)
Alphabetical List of All Databases (Annotated)
General (All Types of Compounds)
- PubChem [about]
- PubChemSR (Search and Retrieve) Tool (Developed by Junguk Hur: Download zip file from the Tools section; for Windows only). [about]
- Wikipedia's entry on PubChem [about]
- ChemDB, the UC Irvine ChemDB [about]
- ZINC (commercially-available compounds for virtual screening) [about]
- Chemical Structure Lookup Service (CSLS): a database locator service [about]
- ChemIDplus (US National Library of Medicine) [about]
- ChemFinder (CambridgeSoft; requires plugin for substructure searching) [about]
- ChemSpider (ChemZoo) [about]
- eMolecules (formerly Chmoogle) [about]
- Fisher Scientific [about]
- ChemExper Chemical Dictionary [about]
- Query Chem [about]
- Generated Database of Chemical Universe of Small Molecules [about]
2D Structure Searchable Databases
- Chemical Structure Lookup Service (CSLS): a database locator service [about]
- ChemIDplus (US National Library of Medicine) [about]
- ChemFinder (CambridgeSoft; requires plugin for substructure searching) [about]
- Organic Syntheses (Requires plugin for substructure searching) [about]
- eMolecules (formerly Chmoogle) [about]
- WebReactions [about]
- Fisher Scientific [about]
- Calculation of Molecular Properties and Drug-Likeness (Molinspiration) [about]
- Substructure Search of SRC's Pointer File (Syracuse Research Corporation) [about]
- ChemExper Chemical Dictionary [about]
- Query Chem [about]
- PubChem (use the Sketch option on this page) [about]
- KEGG Ligand Database [about]
- BindingDB; The Binding Database (University of Maryland Biotechnology Institute) [about]
- Sigma-Aldrich Chemistry Database [about]
- ChemMine (Center for Plant Cell Biology, UC Riverside) [about]
Specific Classes of Compounds
- Glycan Database [about]
- Organic Syntheses (Requires plugin for substructure searching) [about]
- LipidBank [about]
- LIPIDAT (thermodynamic and associated information on lipid mesophase and crystal polymorphic transitions [about]
- HIC-Up, Hetero-compound Information Centre, Uppsala [about]
- BRENDA, The Comprehensive Enzyme Information System [about]
- CAZy, Carbohydrate-Active enZymes [about]
- Metlin Metabolite Database [about]
- Metalloprotein Database and Browser [about]
Drug-Related Databases
- ChemBank [about]
- US National Cancer Institute Developmental Therapeutics Program [about]:
- Investigational Drugs - Chemical Information
- DTP Data Search
- COMPARE Database and Analysis tools for cancer research
- NCI Screening Data 3D Miner
- Calculation of Molecular Properties and Drug-Likeness (Molinspiration) [about]
- Pharmabase: a database of cellular physiology & pharmacology [about]
- Biopharmaceutical Products in the U.S. and European Markets [about]
- ChemMine (Center for Plant Cell Biology, UC Riverside) [about]
- National Drug Code Directory (US) (FDA Center for Drug Evaluation and Research) [about]
- DrugBank (University of Alberta) [about]
- MEDPHYT (The Medicinal Plants Database) [about]
- Cytochrome P450 Drug Interaction table (Indiana University - Purdue University - Indianapolis) [about]
Disease-Related Databases
- HIV/OI/TB Therapeutics Database (US NIAID Division of AIDS) [about]
- Therapeutic Target Database [about]
- Enhanced NCI (National Cancer Institute) Database Browser (University of Erlangen) [about]
Physical Properties, Spectra, etc.
- NIST Chemistry WebBook (US National Institute for Standards and Technology) [about]
- Atomic Reference data for Electronic Structure Calculations (US National Institute for Standards and Technology) [about]
- NDRL/NIST Solution Kinetics Database on the Web (US National Institute for Standards and Technology) [about]
- IUPAC-NIST Solubility Database (Data compiled and evaluated by the International Union of Pure and Applied Chemistry) [about]
- The Physical Properties Database (PHYSPROP) (Syracuse Research Corporation) [about]
- BindingDB; The Binding Database (University of Maryland Biotechnology Institute) [about]
- SOLV-DB (Solvents data from the National Center for Manufacturing Sciences) [about]
- Infotherm Thermophysical Properties Database (FIZ Chemie Berlin) [about]
- Joint Expert Speciation System, JESS (Tool for tool for thermodynamic and kinetic modeling of chemical speciation in complex aqueous environments) [about]
- PDSP Ki Database [about]
- Bordwell pKa Table (Activity in DMSO) (University of Wisconsin) [about]
- Chemical Kinetics Database on the Web (data on gas phase reactions from the US National Institute for Standards and Technology) [about]
- Material Safety Data Sheets (MSDS)
- Spectral and Separations Databases
- Spectral Database for Organic Compounds, SDBS (National Institute of Advanced Industrial Science and Technology (AIST), Japan) [about]
- NMRShift DB [about]
- glycoSCIENCES.DE [about]
- SUGABASE, carbohydrate NMR database [about]
- Biological Magnetic Resonance Data Bank, BioMagResBank, BMRB [about]
- SPECARB, Raman spectra of carbohydates [about]
- EUROSPEC, International Spectroscopic Database [about]
- Chirbase, a molecular database for chiral chromatography [about]
- I-ChemiSt - Mass spec and NMR databases [about]
- Proton NMR Spectra of Xyloglucans [about]
- GC-EIMS of Partially Methylated Alditol Acetates [about]
- Crystallography Databases
Toxicity and Environmental Databases
- National Toxicology Program (US Department of Health and Human Services) [about]
- Envirofacts Master Chemical Integrator (EMCI) (US EPA) [about]
- TOXNET, Toxicology Data Network (US National Library of Medicine) [about]
- CAMEO Chemicals (US National Oceanographic and Atmospheric Administration) [about]
- EXTOXNET, the Extension Toxicology Network [about]
- ECOTOX (US Environmental Protection Agency) [about]
- Dr. Duke's Phytochemical and Ethnobotanical Databases [about]
- Environmental Fate Database (Syracuse Research Corporation) [about]
- CCOHS Web Information Service [about]
- SOLV-DB (Solvents data from the National Center for Manufacturing Sciences) [about]
Biomolecule Databases
- Entrez, the Life Science Search Engine (US National Center for Biotechnology Information) [about]
- BRENDA, The Comprehensive Enzyme Information System [about]
- CAZy, Carbohydrate-Active enZymes [about]
- NetPhosK 1.0 Server [about]
- KEGG Ligand Database [about]
- BioMeta Database (CMBI) [about]
- ChEBI, Chemical Entities of Biological Interest (EMBL-EBI, European Bioinformatics Institute) [about]
- CEBS, Chemical Effects in Biological Systems (NIEHS, National Institute of Environmental Health Sciences) [about]
- Glycan Database [about]
- PDB, Protein Data Bank [about]
- OWL, Composite Protein Sequence Database (Covers SWISS-PROT, PIR, GenBank, and NRL-3D) [about]
- UniProt [about]
- SCOP, Structural Classification of Proteins [about]
- CATH, Protein Structure Classification [about]
- iHOP, information Hyperlinked Over Proteins [about]
- Nucleic Acids Database (Rutgers University: a repository of three-dimensional structural information about nucleic acids) [about]
- DisProt - Database of Protein Disorder [about]
- Human Protein Reference Database [about]
- Flexweb; Analysis of Flexibility in Biomolecules and Networks [about]
- Proteins Database at National Chemical Laboratory (Pune, India) [about]
- Human Metabolome Database [about]
- Metlin Metabolite Database [about]
- IntAct (Protein Interaction Database) [about]
- DIP Database of Interacting Proteins [about]
- BOND Biomolecular Object Network Database [about]
- SitesBase [about]
- BioGRID [about]
- NAViGaTOR [about]
- MINT Molecular Interactions Database [about]
Metabolic Pathways
- BiGG (virtual human metabolic network) [about]
- MetaCyc Encyclopedia of Metabolic Pathways [about]
- KEGG pathway [about]
- Biochemical Pathways Database Under C@ROL (BioPath) (University of Erlangen) [about]
- LIPID MAPS (Lipid Metabolites And Pathways Strategy) [about]
- Pathway Interaction Database [about]
- Reactome, a curated knowledgebase of biological pathways [about]
Web Services-enabled Bioscience Databases
- myGRID [about]
- bioMOBY [about]
- TeraGrid Bioportal [about]
- Life Science Gateway [about]
- GADU VO at Open Science Grid [about]
- KEGG API [about]
Journals
Return to menuSelected Commercial Databases
- Chemical Abstracts Service [about]
- AurSTORE (Aureus Pharma) [about]
- BioPrint (Cerep)[about]
- DrugMatrix (Iconix Pharmaceuticals) [about]
- ChemBioBase Suite (Jubilant Biosystems) [about]
- Kinase Knowledgebase (KKB) (Eidogen-Sertanty) [about]
- Biopath.Explore [about]
- KiNET Proteomics Database [about]
Miscellaneous Databases
- Medical Subject Headings, MeSH (US National Library of Medicine) [about]
- Chemical Acronyms Database (maintained by the Indiana University Chemistry Library) [about]
- Glossary of Common Terms and Abbreviations in Quantum Chemistry (Karl K. Irikura) [about]
- QCLDB II - Quantum Chemistry Literature DataBase [about]
- CCCBDB Computational Chemistry Comparison and Benchmark Database (US National Institute for Standards and Technology) [about]
- MedChem/Biobyte QSAR Database (Pomona College) [about]
Finding Other Chemistry Databases
- Sung Kwang's Cheminformation Homepage
- Biophysical Chemistry Databases (University of Wisconsin) [about]
- NIST Data Gateway [about]
- NIST Scientific and Technical Databases (US National Institute for Standards and Technology) [about]
- NIST Physics Laboratory Physical Reference Data (US National Institute for Standards and Technology) [about]
- Data & Property Calculation Web Sites (University of Illinois, Chicago Thermodynamics Research Laboratory) [about]
- NIOSH Databases and Information Resources (US National Institute for Occupational Safety and Health) [about]
For other chemistry databases, including commercial sources, see the Chemical Information/Databases section at Links for Chemists (University of Liverpool), the Compounds, Molecules section of Chemdex (University of Sheffield), and the Cheminformatics Links and Data Sets sections of Cheminformatics.org. For bioinformatics databases, see the OBRC; Online Bioinformatics Resources Collections or the Molecular Biology Database Collection published by the journal Nucleic Acids Research.