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.
AbbreviationFull nameOperatorSelectsContainsID prefixQualityLinkEntriesACToREnvironmental Protection Agencytoxicology information; occurrence893,280AtomWorkInorganic Material DatabaseNational Institute for Materials Sciencecrystal structures82,000BeilsteinBeilstein databaseElsevierorganic compoundspropertiesclosed accessBIAdbBenzylisoquinoline Alkaloid Database846BindingDBThe Binding DatabaseSkaggs School of Pharmacy and Pharmaceutical Sciences at the University of California, San Diegononcovalent association of molecules in solutionChEMBL SMILES InChiKey targetsBindingMOADBinding Mother of All Databasesprotein ligand structures36047BMDBBovine Metabolome DatabaseCollaborative Drug DiscoveryBMDBmanually selected and checked7859BMRBBiological Magnetic Resonance Data BankUniversity of Wisconsinbiological molecules including ligands, cofactors, peptides, saccharidesNMR spectroscopyBRENDATechnical University of Braunschweigenzymes ligandsCarotenoids DatabasecarotenoidsCA1195CCCBDBComputational Chemistry Comparison and Benchmark DataBaseNational Institute of Standards and Technologygas phase molecules"CCCDBD"2069CCRISChemical Carcinogenesis Research Information SystemNational Library of Medicinesubstances that affect tumorsCCRISfrom primary literature, reviewed by experts9562CDD Publicdrug candidateslimited access3,000,000ChEBIChemical Entities of Biological InterestELIXIRsmall chemical compoundsfrom PDBeChem ChEMBL KEGG IntEnz60,000ChematicaMerckorganic chemicalsreaction pathway calculation; Beilstein CAS SMILESproprietary7,000,000ChEMBLChemicals from European Molecular Biology LaboratoryEMBLmolecules with drug-like properties1,961,000cheML.ioDepartments of Computer Science and Chemistry at Nazarbayev Universityde novo molecules generated by ML modelsSMILES, computed propertiesartificially generated2,800,000ChemDBchemical databasesmall molecules5,000,000Chemical BookEast West Universitycommercially available compoundsCASno, suppliers, properties200,000Chemical Registerfrom 20,000 vendorsCASno mainly from larger-scale suppliers1,750,000ChemIDplusNational Library of Medicineother NLM databases; regulated substancesCASNo UNII structureCMNPD400,000ChemSpiderRoyal Society of Chemistryfrom 275 data sources88,000,000ChemIndexchemical databasesubstancesCAS Search; suppliersClival DatabaseClinical Trail DatabaseClinical Trail Data Solutions50,000 molecules clinical trail dataPhase 0 to IV indicationsCMNPDComprehensive Marine Natural Products DatabasePeking Universityfrom literature and other databasesstructural classification; speciesCMNPDcuratedhttps://www.cmnpd.org/31,561CODCrystallography Open DatabaseVilnius Universitysmall molecules (open source)crystal structure atomic coordinatesCODcurated478,715Common ChemistryAmerican Chemical Societystructure CAS SMILES InChhttps://commonchemistry.cas.org/~500,000Compendium of Pesticide Common NamesBritish Crop Production CouncilPesticides with ISO common namesstructure, CASNo, IUPAC name, SMILES, InChIcurated1,800CompToxCompTox Chemicals DashboardUS Environmental Protection Agencychemicals evaluated for potential health risksCosIngCosmetic IngredientsEuropean Commissioncosmetic ingredientsCrystalWorksScience and Technology Facilities CouncilCSDCambridge Structural DatabaseCambridge Crystallographic Data Centre1,038,250CSDBCarbohydrate Structure DatabaseZelinsky Institute of Organic Chemistrycarbohydratesstructures referencesCSDB IDCTDComparative Toxicogenomics DatabaseDepartment of Biological Sciences at North Carolina State UniversityMeSH CASNo ChEBI PubChem genes, pathwaysDDBDortmund Data Bankpure compounds, mixtures, gas hydratesphysical propertiesDissociation ConstantsIUPAC Digitized pKa DatasetIUPACdissociation constantsDETHERMDECHEMAthermophysical properties75,000DrugBankUniversity of AlbertadrugsDrugCentralUniversity of New Mexicopharmaceuticalsproducts containing substanceDTP/NCIDTP Open Compound collectionNational Cancer Institute Development Therapeutics ProgramCancer therapeuticsCancer Chemotherapy National Service Center number250,000ECHAREACH databaseEuropean Chemicals AgencyEINECS ELINCS NLPCASNo HPhrases pictograms tonnage245,000EAWAG-BBDBiocatalysis/Biodegradation DatabaseEawag: Swiss Federal Institute of Aquatic Science and TechnologyCAS SMILES pubchem pathways1396eMoleculesdrug screening chemicalslist of suppliers and catalog numbers8,000,000ENCSJapanese Existing and New Chemical Substances Inventoryregulated chemicalsEvaluated Kinetic DataIUPACrate constantscuratedFDA SRSFood and Drug Administration Substance Registration SystemU.S. National Library of Medicineingredients in FDA regulated productsUNII inchikey781,000FEMAFlavor Ingredient LibraryFlavor and Extract Manufacturers AssociationCAS CFR FEMA numberFooDBFood DatabaseUniversity of AlbertaFood components and additives70926GlyTouCaninternational glycan structure repositoryMinistry of Education, Culture, Sports, Science & TechnologyglycansWURCS GlycoCT PubChem CIDG122194GmelinGmelin databaseElsevierinorganic and organometallic compoundsclosed access1,500,000G-SRSGlobal Substance Registration SystemCAS PubChem ChEMBL INN UNII109,260GMDGolm Metabolome DatabaseGC/MS of metabolitesGuide to PHARMACOLOGYIUPHARdrugs and targetsINN CAS ChEBI ChEMBL DrugBank PubChemHenry's law constantsMax Planck Institute for Chemistryvolatile compoundsHenry's law constantsfrom literature46434HMDBHuman Metabolome DatabaseGenome Canadametabolites found in the human bodybiochemical data, clinical dataHMDB114,222HugeMDB Huge Molecular DatabaseElegant Mathematics LLCSmall 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 PubChem102 millionICSCILO International Chemical Safety CardsInternational Labour OrganizationCAS, EC number, UNnumber1784ICSDInorganic Crystal Structure DatabaseFIZ Karlsruhe GmbH161,030IEDBImmune Epitope DatabaseNational Institute of Allergy and Infectious DiseasesEpitopes mainly peptides and carbohydrates3,002 non-peptidesILThermoIonic liquids DatabaseNational Institute of Standards and Technologyionic liquids including their solutions and mixturesphysical properties3041IUPAC-NIST Solubility Databasehttps://srdata.nist.gov/solubility/index.aspx67,500JECDBJapan Existing Chemical DatabaseCAS EINECS RTECS SDBS TSCA graph of number of articles per yearJ-GLOBALNikajiJapan Science and Technology AgencyKEGGKyoto Encyclopedia of Genes and GenomesKyoto University Bioinformatics CenterCompounds Glycans (also enzymes, reactions, pathways)CAS ChEBI ChEMBL MASSBANK NIKKAJI PubChem PDB-CCDKi DatabasePDSPligand bindingKNApSAcKNara Institute of Science and TechnologyInChI CAS SMILES organismsC00LINCSLibrary of Integrated Network-based Cellular Signaturessmall moleculesPubChem ChEMBL SMILES InChILSM43,700LipidBankJapanese Conference on the Biochemistry of Lipidslipids7,009LMSDLIPID MAPS Structure DatabaseLipidsHMDB ChEBI PubChem InChILMFA44701LOLIList of Listssafety data sheets, regulationMculesupplied chemicalsInChI, SMILES, SDF, physichochemical properties45,000,000MediaDBInstitute for Systems Biologygrowth media288Merck IndexRoyal Society of Chemistrydrugs11,500MeSHMedical Subject HeadingsUS National Library of Medicinebiomedical thesaurushierarchy of descriptors to literature with MeSH IDMetaCycSRI Internationalmetabolic pathways; metabolitesMetaboLightsEMBL-EBIMTBLMetaNetXSIB Swiss Institute of Bioinformaticsmetabolic networks, metabolites, biochemical reactions, cellular compartmentsmetabolic models, SBML, InChI, InChIKey, SMILESMNXMunified namespace for metabolites and biochemical reactions in the context of metabolic models 240 metabolic models, 1292154 metabolites, 74613 reactions, 44 compartmentsMETLINMetabolite and Chemical Entity Databasetandem mass spectrometry of metabolites960,000MINASMetal Ions in Nucleic AcidSUniversity of Zurichhttps://www.minas.uzh.ch/ModelSeedKEGG
MetaCyc
metabolic pathwaysCPDMolPortcatalog chemicalsMoNAMass Bank of North Americamass spectrasplash legg chemspider pubchem chebi CAS200,000npatlasThe Natural Products AtlasSimon Fraser Universitymicrobial and fungal productssmiles, organismNPAnpatlas33434NIOSH pocket guideNIOSH Pocket Guide to Chemical HazardsNational Institute for Occupational Safety and Healthcommonly used chemicalsexposure limits677NIST WebbookNIST Chemistry WebbookNational Institute of Standards and Technologyspectra CAS ionization energy mass spectrum, InChIC+CASNMRShiftDBUniversity of Cologne organicnuclear magnetic resonance spectra43,581NORMAN SLENORMAN Suspect List Exchangeenvironmental monitoring110,000OMGOpen Macromolecular GenomeJackson group at University of Illinois at Urbana-Champaignsynthetically accessible linear homopolymers SMILES of linear homopolymers Github / Zenodo12,886,131 ORDOpen Reaction DatabaseORD consortiumOrganic reactionsmachine-readable reaction schemes"ORD"2,000,000OrgSynOrganic SynthesesOrganic Syntheses, Inc.Reliable chemical reactionsSearchable experimental proceduresPeer-reviewedPDB PDBeProtein Data Bank in EuropeEMBL-EBIhas some chemicals as well as proteinsPATENTSCOPEWIPO16,000,000PDBRSCB Protein Data Bank166,891PharmGKBShriram Center for Bioengineering and Chemical Engineeringdrugs targetsprescribing infocuratedPHAROSIlluminating the Druggable GenomeNational Institutes of Healthdrug ligands; targetshttps://pharos.nih.gov/355932 ligands 20412 targetsPhenol-Explorerpolyphenols found in food500PhosidaPHOsphorylation SIte DAtabaseprotein modificationsPoLyInfoPolymer DatabaseNational Institute for Materials Sciencephysical properties26,000PPDBPesticide Properties DatabaseAgriculture & Environment Research Unit, University of HertfordshirePesticides and their metabolitesChemical structure, physicochemical properties, human health and ecotoxicological datacurated2000Probes and DrugsProCarDBProkaryotic Bacterial Carotenoid DataBaseIMTECHspectra references1800PubChemNational Library of Medicine National Center for Biotechnology Informationfrom 748 data sourcesStructures, 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 Results103,000,000ReaxysElsevierchemical compoundsSearchable chemical reactions118,000,000Ref-DBRe-referenced Protein Chemical shift Databaseproteins from BioMagResBankRe-referenced NMR shift2162RheaSwiss Institute of Bioinformaticsbiochemical reactionsChEBIcuratedRÖMPPThieme GruppeRTECSRegistry of Toxic Effects of Chemical SubstancesDassault SystèmesToxicity, Literature160,000RxNavU.S. National Library of Medicine drugsinteractionsSaguaro ChemSaguaro ChemChemical compounds, reactions, and characterization data from peer reviewed and patent literatureChemical structures, reaction, annotated procedures, text procedures, characterization data, bibliographic metadata13,000,000+ reaction passagesSciFinderChemical Abstracts Service of American Chemical Societyorganic, inorganic chemicals, proteinsCASNopaid access only130,000,000ScrubChemscraped from PubChem2,282,992SDBSSpectral Database for