This is a list of websites that contain lists of chemicals, or databases of chemical information. There is further detail on the content of these and other resources in a Wikibook of information sources.
| Abbreviation | Full name | Operator | Selects | Contains | ID prefix | Quality | Link | Entries | |
|---|---|---|---|---|---|---|---|---|---|
| ACToR | Environmental Protection Agency | toxicology information; occurrence | Web site: ACToR . | 893,280 | |||||
| AtomWork | Inorganic Material Database | National Institute for Materials Science | crystal structures | Web site: AtomWork . registration . | 82,000 | ||||
| Beilstein | Beilstein database | Elsevier | organic compounds | properties | closed access | ||||
| BIAdb | Benzylisoquinoline Alkaloid Database | Web site: BIAdb . | 846 | ||||||
| BindingDB | The Binding Database | Skaggs School of Pharmacy and Pharmaceutical Sciences at the University of California, San Diego | noncovalent association of molecules in solution | ChEMBL SMILES InChiKey targets | Web site: BindingDB . | ||||
| BindingMOAD | Binding Mother of All Databases | protein ligand structures | Web site: BindingMOAD . | 36047 | |||||
| BMDB | Bovine Metabolome Database | Collaborative Drug Discovery | BMDB | manually selected and checked | Web site: BMDB . | 7859 | |||
| BMRB | Biological Magnetic Resonance Data Bank | University of Wisconsin | biological molecules including ligands, cofactors, peptides, saccharides | NMR spectroscopy | Web site: BMRB . | ||||
| BRENDA | Technical University of Braunschweig | enzymes ligands | Web site: BRENDA . | ||||||
| Carotenoids Database | carotenoids | CA | Web site: Carotenoids . | 1195 | |||||
| CCCBDB | Computational Chemistry Comparison and Benchmark DataBase | National Institute of Standards and Technology | gas phase molecules | "CCCDBD" | 2069 | ||||
| CCRIS | Chemical Carcinogenesis Research Information System | National Library of Medicine | substances that affect tumors | CCRIS | from primary literature, reviewed by experts | Web site: CCRIS subset of PubChem . | 9562[1] [2] | ||
| CDD Public | drug candidates | limited access | 3,000,000 | ||||||
| ChEBI | Chemical Entities of Biological Interest | ELIXIR | small chemical compounds | from PDBeChem ChEMBL KEGG IntEnz | Web site: ChEBI . | 60,000 | |||
| Chematica | Merck | organic chemicals | reaction pathway calculation; Beilstein CAS SMILES | proprietary | 7,000,000 | ||||
| ChEMBL | Chemicals from European Molecular Biology Laboratory | EMBL | molecules with drug-like properties | Web site: ChEMBL . | 1,961,000 | ||||
| cheML.io | Departments of Computer Science and Chemistry at Nazarbayev University | de novo molecules generated by ML models | SMILES, computed properties | artificially generated | Web site: cheML.io. [3] | 2,800,000 | |||
| ChemDB | chemical database | small molecules | Web site: ChemDB . | 5,000,000 | |||||
| ChemExper | Chemexper Chemical Directory | catalogue chemicals | CASno Structure SMILES | Web site: ChemExper . | |||||
| Chemxpert Database | Chemxpert Chemical Database | small molecules database | buyers,suppliers | Web site: ChemxpertDB . | 10,00000 | ||||
| Chemical Book | East West University | commercially available compounds | CASno, suppliers, properties | Web site: Chemical Book . | 200,000 | ||||
| Chemical Register | from 20,000 vendors | CASno mainly from larger-scale suppliers | Web site: Chemical Register . | 1,750,000 | |||||
| ChemIDplus | National Library of Medicine | other NLM databases; regulated substances | CASNo UNII structure | CMNPD | https://chem.nlm.nih.gov/chemidplus/chemidlite.jsp | 400,000 | |||
| ChemSpider | Royal Society of Chemistry | from 275 data sources | Web site: ChemSpider . | 88,000,000 | |||||
| ChemIndex | chemical database | 200,000 chemical | substances | CAS Search; suppliers | Web site: Chemindex . | ||||
| Clival Database | Clinical Trail Database | Clinical Trail Data Solutions | 50,000 molecules clinical trail data | Phase 0 to IV indications | Web site: clival . | ||||
| CMNPD | Comprehensive Marine Natural Products Database | Peking University | from literature and other databases | structural classification; species | CMNPD | curated | https://www.cmnpd.org/ | 31,561 | |
| COD | Crystallography Open Database | Vilnius University | small molecules (open source) | crystal structure atomic coordinates | COD | curated | Web site: COD . | 478,715 | |
| Common Chemistry | American Chemical Society | structure CAS SMILES InCh | https://commonchemistry.cas.org/[4] | ~500,000 | |||||
| Compendium of Pesticide Common Names | British Crop Production Council | Pesticides with ISO common names | structure, CASNo, IUPAC name, SMILES, InChI | curated | Web site: Compendium of Pesticide Common Names . | 1,800 | |||
| CompTox | CompTox Chemicals Dashboard | US Environmental Protection Agency | chemicals evaluated for potential health risks | Web site: CompTox . | |||||
| CosIng | Cosmetic Ingredients | European Commission | cosmetic ingredients | Web site: CosIng . | |||||
| CrystalWorks | Science and Technology Facilities Council | Web site: CrystalWorks . limited . | |||||||
| CSD | Cambridge Structural Database | Cambridge Crystallographic Data Centre | Web site: CSD . | 1,038,250 | |||||
| CSDB | Carbohydrate Structure Database | Zelinsky Institute of Organic Chemistry | carbohydrates | structures references | CSDB ID | Web site: CSDB . | |||
| CTD | Comparative Toxicogenomics Database | Department of Biological Sciences at North Carolina State University | MeSH CASNo ChEBI PubChem genes, pathways | Web site: CTD . | |||||
| DDB | Dortmund Data Bank | pure compounds, mixtures, gas hydrates | physical properties | Web site: DDB . subscription . | |||||
| Dissociation Constants | IUPAC Digitized pKa Dataset | IUPAC | dissociation constants | Web site: Dissociation Constants. . | |||||
| DETHERM | DECHEMA | thermophysical properties | Web site: DETHERM . subscription . | 75,000 | |||||
| DrugBank | University of Alberta | drugs | Web site: DrugBank . | ||||||
| DrugCentral | University of New Mexico | pharmaceuticals | products containing substance | Web site: DrugCentral . | |||||
| DTP/NCI | DTP Open Compound collection | National Cancer Institute Development Therapeutics Program | Cancer therapeutics | Cancer Chemotherapy National Service Center number | Web site: DTP/NCI . | 250,000 | |||
| ECHA | REACH database | European Chemicals Agency | EINECS ELINCS NLP | CASNo HPhrases pictograms tonnage | Web site: ECHA/REACH . | 245,000 | |||
| EAWAG-BBD | Biocatalysis/Biodegradation Database | Eawag: Swiss Federal Institute of Aquatic Science and Technology | CAS SMILES pubchem pathways | Web site: EAWAG-BBD . | 1396 | ||||
| eMolecules | drug screening chemicals | list of suppliers and catalog numbers | Web site: eMolecules . | 8,000,000[5] | |||||
| ENCS | Japanese Existing and New Chemical Substances Inventory | regulated chemicals | Web site: ENCS (in Japanese) . | ||||||
| Evaluated Kinetic Data | IUPAC | rate constants | curated | Web site: Evaluated Kinetic Data. | |||||
| FDA SRS | Food and Drug Administration Substance Registration System | U.S. National Library of Medicine | ingredients in FDA regulated products | UNII inchikey | Web site: FDA SRS . | 781,000 | |||
| FEMA | Flavor Ingredient Library | Flavor and Extract Manufacturers Association | CAS CFR FEMA number | Web site: FEMA . | |||||
| FooDB | Food Database | University of Alberta | Food components and additives | Web site: FooDB . | 70926 | ||||
| GlyTouCan | international glycan structure repository | Ministry of Education, Culture, Sports, Science & Technology | glycans | WURCS GlycoCT PubChem CID | G | Web site: Glycan Repository. | 122194 | ||
| Gmelin | Gmelin database | Elsevier | inorganic and organometallic compounds | closed access | 1,500,000 | ||||
| G-SRS | Global Substance Registration System | CAS PubChem ChEMBL INN UNII | Web site: G-SRS . | 109,260 | |||||
| GMD | Golm Metabolome Database | GC/MS of metabolites | Web site: GMD . | ||||||
| Guide to PHARMACOLOGY | IUPHAR | drugs and targets | INN CAS ChEBI ChEMBL DrugBank PubChem | Web site: Guide to PHARMACOLOGY . | |||||
| Henry's law constants | Max Planck Institute for Chemistry | volatile compounds | Henry's law constants | from literature | Web site: Henry's law constants. | 46434 | |||
| HMDB | Human Metabolome Database | Genome Canada | metabolites found in the human body | biochemical data, clinical data | HMDB | Web site: HMDB . | 114,222[6] | ||
| HugeMDB | Huge Molecular Database | Elegant Mathematics LLC | Small molecules (most of entries have <100 atoms) | major conformers with its 3D and easy search on them | M | good correlated with PubChem on data that is available on PubChem | Web site: HugeMDB . | 102 million | |
| ICSC | ILO International Chemical Safety Cards | International Labour Organization | CAS, EC number, UNnumber | Web site: ICSC . | 1784 | ||||
| ICSD | Inorganic Crystal Structure Database | FIZ Karlsruhe GmbH | Web site: ICSD . | 161,030 | |||||
| IEDB | Immune Epitope Database | National Institute of Allergy and Infectious Diseases | Epitopes mainly peptides and carbohydrates | Web site: IEDB . | 3,002 non-peptides | ||||
| IUPAC-NIST Solubility Database | https://srdata.nist.gov/solubility/index.aspx | ||||||||
| JECDB | Japan Existing Chemical Database | CAS EINECS RTECS SDBS TSCA graph of number of articles per year | Web site: JECDB . | ||||||
| J-GLOBAL | Nikaji | Japan Science and Technology Agency | Web site: J-GLOBAL . | ||||||
| KEGG | Kyoto Encyclopedia of Genes and Genomes | Kyoto University Bioinformatics Center | Compounds Glycans (also enzymes, reactions, pathways) | CAS ChEBI ChEMBL MASSBANK NIKKAJI PubChem PDB-CCD | Web site: KEGG . | ||||
| Ki Database | PDSP | ligand binding | Web site: Ki Database . | ||||||
| KNApSAcK | Nara Institute of Science and Technology | InChI CAS SMILES organisms | C00 | Web site: KNApSAcK . | |||||
| LINCS | Library of Integrated Network-based Cellular Signatures | small molecules | PubChem ChEMBL SMILES InChI | LSM | Web site: LINCS . | 43,700 | |||
| LipidBank | Japanese Conference on the Biochemistry of Lipids | lipids | Web site: LipidBank . | 7,009 | |||||
| LMSD | LIPID MAPS Structure Database | Lipids | HMDB ChEBI PubChem InChI | LMFA | Web site: LMSD . | 44701 | |||
| LOLI | List of Lists | safety data sheets, regulation | Web site: LOLI . subscription . | ||||||
| Mcule | supplied chemicals | InChI, SMILES, SDF, physichochemical properties | Web site: Mcule . | 45,000,000 | |||||
| MediaDB | Institute for Systems Biology | growth media | Web site: MediaDB . | 288 | |||||
| Merck Index | Royal Society of Chemistry | drugs | Web site: Merck-Index . subscription . | 11,500 | |||||
| MeSH | Medical Subject Headings | US National Library of Medicine | biomedical thesaurus | hierarchy of descriptors to literature with MeSH ID | Web site: MeSH . | ||||
| MetaCyc | SRI International | metabolic pathways; metabolites | Web site: MetaCyc . | ||||||
| MetaboLights | EMBL-EBI | MTBL | Web site: MetaboLights . | ||||||
| MetaNetX | SIB Swiss Institute of Bioinformatics | metabolic networks, metabolites, biochemical reactions, cellular compartments | metabolic models, SBML, InChI, InChIKey, SMILES | MNXM | unified namespace for metabolites and biochemical reactions in the context of metabolic models | Web site: MetaNetX . | 240 metabolic models, 1292154 metabolites, 74613 reactions, 44 compartments | ||
| METLIN | Metabolite and Chemical Entity Database | tandem mass spectrometry of metabolites | Web site: METLIN . registration . | 960,000 | |||||
| MINAS | Metal Ions in Nucleic AcidS | University of Zurich | https://www.minas.uzh.ch/ | ||||||
| ModelSeed | KEGG MetaCyc metabolic pathways | CPD | Web site: ModelSeed . registration . | ||||||
| MolPort | catalog chemicals | Web site: MolPort . | |||||||
| MoNA | Mass Bank of North America | mass spectra | splash legg chemspider pubchem chebi CAS | Web site: MoNA . | 200,000 | ||||
| npatlas | The Natural Products Atlas | Simon Fraser University | microbial and fungal products | smiles, organism | NPA | npatlas[7] | 33434 | ||
| NIOSH pocket guide | NIOSH Pocket Guide to Chemical Hazards | National Institute for Occupational Safety and Health | commonly used chemicals | exposure limits | Web site: NIOSH . 2 August 2024 . | 677 | |||
| NIST Webbook | NIST Chemistry Webbook | National Institute of Standards and Technology | spectra CAS ionization energy mass spectrum, InChI | C+CAS | Web site: NIST Webbook . | ||||
| NMRShiftDB | organic | nuclear magnetic resonance spectra | Web site: NMRShiftDB . | 43,581 | |||||
| NORMAN SLE | NORMAN Suspect List Exchange | environmental monitoring | Web site: NORMAN SLE . | 110,000 | |||||
| OMG | Open Macromolecular Genome | Jackson group at University of Illinois at Urbana-Champaign | synthetically accessible linear homopolymers | SMILES of linear homopolymers | Github / Zenodo | 12,886,131 | |||
| ORD | Open Reaction Database | ORD consortium | Organic reactions | machine-readable reaction schemes | "ORD"[8] | 2,000,000 | |||
| OrgSyn | Organic Syntheses | Organic Syntheses, Inc. | Reliable chemical reactions | Searchable experimental procedures | Peer reviewed | Web site: OrgSyn search . | |||
| PDB PDBe | Protein Data Bank in Europe | EMBL-EBI | has some chemicals as well as proteins | Web site: PDBe . | |||||
| PATENTSCOPE | WIPO | Web site: PATENTSCOPE . | 16,000,000 | ||||||
| PDB | RSCB Protein Data Bank | Web site: PDB . | 166,891 | ||||||
| PharmGKB | Shriram Center for Bioengineering and Chemical Engineering | drugs targets | prescribing info | curated | Web site: PharmGKB . | ||||
| PHAROS | Illuminating the Druggable Genome | National Institutes of Health | drug ligands; targets[9] | https://pharos.nih.gov/ | 355932 ligands20412 targets | ||||
| Phenol-Explorer | polyphenols found in food | Web site: Phenol-Explorer . | 500 | ||||||
| Phosida | PHOsphorylation SIte DAtabase | protein modifications | Web site: Phosida . | ||||||
| PoLyInfo | Polymer Database | National Institute for Materials Science | physical properties | Web site: PoLyInfo . registration . | 26,000 | ||||
| PPDB | Pesticide Properties Database | Agriculture & Environment Research Unit, University of Hertfordshire | Pesticides and their metabolites | Chemical structure, physicochemical properties, human health and ecotoxicological data | curated | Web site: PPDB . | 2000[10] | ||
| Probes and Drugs | |||||||||
| ProCarDB | Prokaryotic Bacterial Carotenoid DataBase | IMTECH | spectra references | Web site: ProCarDB . | 1800 | ||||
| PubChem | National Library of Medicine National Center for Biotechnology Information | from 748 data sources | Structures, Names and Identifiers, Chemical and Physical Properties, Spectral Information, Related Records, Chemical Vendors, Pharmacology and Biochemistry, Use and Manufacturing, Safety and Hazards, Toxicity, Literature, Patents, Biomolecular Interactions and Pathways, Biological Test Results | Web site: PubChem . | 103,000,000 | ||||
| Reaxys | Elsevier | chemical compounds | Searchable chemical reactions | Web site: About Reaxys . subscription . | 118,000,000 | ||||
| Ref-DB | Re-referenced Protein Chemical shift Database | proteins from BioMagResBank | Re-referenced NMR shift | Web site: Ref-DB . | 2162 | ||||
| Rhea | Swiss Institute of Bioinformatics | biochemical reactions | ChEBI | curated | Web site: Rhea . | ||||
| RÖMPP | Thieme Gruppe | Web site: RÖMPP . subscription . | |||||||
| RTECS | Registry of Toxic Effects of Chemical Substances | Dassault Systèmes | Toxicity, Literature | Web site: Biovia-RTECS . 8 September 2023 . subscription . | 160,000 | ||||
| RxNav | drugs | interactions | Web site: RxNav . | ||||||
| SaguaroChem | De Novo Chem | Chemical reactions from the patent literature | Chemical reaction SMILES, annotated procedures, characterization data, reference metadata | Curated from patent literature | Web site: SaguaroChem . 4 July 2024 . subscription. | 2,091,105 | |||
| SciFinder | Chemical Abstracts Service of American Chemical Society | organic, inorganic chemicals, proteins | CASNo | paid access only | 130,000,000 | ||||
| ScrubChem | scraped from PubChem | Web site: ScrubChem . registration . | 2,282,992 | ||||||
| SDBS | Spectral Database forOrganic Compounds | National Institute of Advanced Industrial Science and Technology (AIST), Japan | Organic compounds | Spectra:IR Raman MASS ESR 1H NMR 13C NMR | SDBS No | curated | Web site: SDBS . | 34,000 | |
| Serum Metabolome Database | The Metabolomics Innovation Centre | found in blood serum | Web site: Serum Metabolome DB . | 4,651 | |||||
| Solvent Selection Tool | ACS Green Chemistry Institute | Solvents | Principal components analysis of physical properties | curated | Web site: Solvent Selection Tool . | 272[11] | |||
| SPRESIweb | InfoChem Gesellschaft für chemische Information mbH | organic molecules and reactions | organic structures | from literature | Web site: SPRESI . registration . | 5,800,000 | |||
| SpringerMaterials | Springer | solid materials | CAS InChI physical properties | from literature | Web site: SpringerMaterials . subscription . | 155,165 + 494,942 | |||
| STITCH | EMBL | from Biocarta, BioCyc, GO, KEGG, and Reactome | Chemical-Protein Interactions | curated and predicted | Web site: STITCH . | 500,000 | |||
| SuperDRUG2 | Structural Bioinformatics Group | drugs targets | targets, dose, side effects, Canonical SMILES, Standard InChI, Standard InChIKey, DrugBank, ChEMBL, DrugCentral, KEGG, PubChem, CASRN | SD | Web site: SuperDRUG2 . | 4,600 | |||
| Super Natural II | natural product chemicals | SMILES vendors | SN00 | Web site: Super Natural II . | 325,508 | ||||
| SureChEMBL | European Molecular Biology Laboratory | substances in patents | patent text | Web site: SureChEMBL . | |||||
| SwissLipids | Swiss Institute of Bioinformatics | lipids | SLM: | Web site: SwissLipids . | |||||
| TDR Targets | Tropical Disease Research | Trypanosomatics Laboratory | drugs and targets | Web site: TDR Targets . | 2,000,000 | ||||
| TTD | Therapeutic Targets Database | Zhejiang University | drugs and targets | SMILES InChI CAS PubChem | Web site: TTD . | 37,316 | |||
| T3DB | Toxin and Toxin-Target DatabaseToxic Exposome Database | University of Alberta | toxins and toxin targets | T3D | Web site: T3DB . | 3,678 | |||
| UniChem | EMBL-EBI | pointers to existing chemicals; indexes 41 databases[12] | Structure; StdInChI; links to databases | automated loads | Web site: "Compound Sources Search" . | >2000000 | |||
| UniProt | UniProt Knowledgebase | proteins | sequence, modifications, location, organism, similar | Web site: UniProt . | |||||
| US DOT | US Department of transport | Emergency response guidebookDOT + others | bulk transported chemicals | UNnumber United Nations ID number, hazard response guide | Web site: Emergency response guidebook . | 3000 | |||
| UV/VIS Spectral Atlas | The MPI-Mainz UV/VIS spectral atlas of gaseous molecules of atmospheric interest | Max Planck Institute for Chemistry | gaseous molecules | absorption cross sections | from literature | Web site: UV/VIS Spectral Atlas. | 7313 | ||
| YMDB | Yeast Metabolome Database | The Metabolomics Innovation Centre | metabolites of yeast | 48 data fields | YMDB | Web site: YMDB . | 16042 | ||
| ZINC | ZINC is not commercial | University of California, San Francisco | purchasable substances | EPA DSS TOX, ChEMBL, HMDB, KEGG, PDB, SMILES | Web site: ZINC . [13] | 37 x 109 |