List of chemical databases
{{short description|None}}
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.
| class="wikitable sortable"
!Abbreviation !Full name !Operator !Selects !Contains !ID prefix !Quality !Link !Entries |
| ACToR
| |Environmental Protection Agency | |toxicology information; occurrence | | |{{cite web |url=https://actor.epa.gov/actor/home.xhtml |title=ACToR }} |893,280 |
| AtomWork
|Inorganic Material Database |National Institute for Materials Science | |crystal structures | | |{{cite web |url=https://crystdb.nims.go.jp/crystdb/search-property |title=AtomWork |url-access=registration }} |82,000 |
| Beilstein
|organic compounds |properties | | |closed access | |
| BIAdb
|Benzylisoquinoline Alkaloid Database | | | | | |{{cite web |url=https://webs.iiitd.edu.in/raghava/biadb/search.html |title=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 | | |{{cite web |url=https://www.bindingdb.org/bind/index.jsp |title=BindingDB }} | |
| BindingMOAD
|Binding Mother of All Databases | |protein ligand structures | | | |{{cite web |url=http://bindingmoad.org/ |title=BindingMOAD }} |36047 |
| BMDB
| | |BMDB |manually selected and checked |{{cite web |url=https://bovinedb.ca/ |title=BMDB }} |7859 |
| BMRB
|Biological Magnetic Resonance Data Bank |University of Wisconsin |biological molecules including ligands, cofactors, peptides, saccharides |NMR spectroscopy | | |{{cite web |url=http://bmrb.wisc.edu/ |title=BMRB }} | |
| BRENDA
| |Technical University of Braunschweig |enzymes ligands | | | |{{cite web |url=https://brenda-enzymes.org/index.php |title=BRENDA }} | |
| Carotenoids Database
| | |carotenoids | |CA | |{{cite web |url=http://carotenoiddb.jp/ |title=Carotenoids }} |1195 |
| CCCBDB
|Computational Chemistry Comparison and Benchmark DataBase |National Institute of Standards and Technology | |gas phase molecules | | |[https://cccbdb.nist.gov/ "CCCDBD"] |2069 |
| CCRIS
|Chemical Carcinogenesis Research Information System |National Library of Medicine |substances that affect tumors | |CCRIS |from primary literature, reviewed by experts |{{cite web |url=https://www.ncbi.nlm.nih.gov/pcsubstance/?term=%22Chemical+Carcinogenesis+Research+Information+System+(CCRIS)%22 |title=CCRIS subset of PubChem }} |9562{{Cite web|title=Chemical Carcinogenesis Research Information System (CCRIS) - PubChem Data Source|url=https://pubchem.ncbi.nlm.nih.gov/source/22070|access-date=2020-08-07|website=pubchem.ncbi.nlm.nih.gov}}{{Cite web|title=Download CCRIS (Chemical Carcinogenesis Research Information System) Data|url=https://www.nlm.nih.gov/databases/download/ccris.html|access-date=2020-08-07|website=www.nlm.nih.gov}} |
| CDD Public
| | |drug candidates | | | |limited access |3,000,000 |
| ChEBI
|Chemical Entities of Biological Interest |small chemical compounds | | |from PDBeChem ChEMBL KEGG IntEnz |{{cite web |url=https://www.ebi.ac.uk/chebi/init.do |title=ChEBI }} |60,000 |
| Chematica
| |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 | | | |{{cite web |url=https://www.ebi.ac.uk/chembl/ |title=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 |{{cite web |url=https://cheml.io/ |title=cheML.io}}{{Cite journal |last1=Zhumagambetov |first1=Rustam |last2=Kazbek |first2=Daniyar |last3=Shakipov |first3=Mansur |last4=Maksut |first4=Daulet |last5=Peshkov |first5=Vsevolod A. |last6=Fazli |first6=Siamac |date=2020-12-17 |title=cheML.io: an online database of ML-generated molecules |journal=RSC Advances |language=en |volume=10 |issue=73 |pages=45189–45198 |doi=10.1039/D0RA07820D |issn=2046-2069 |pmc=9058596 |pmid=35516285|bibcode=2020RSCAd..1045189Z }} |2,800,000 |
| ChemDB
|chemical database | |small molecules | | | |{{cite web |url=http://cdb.ics.uci.edu/cgibin/ChemicalIndexWeb.py |title=ChemDB }} |5,000,000 |
| ChemExper
|Chemexper Chemical Directory | |catalogue chemicals |CASno Structure SMILES | | |{{cite web |url=http://www.chemexper.com/index.shtml |title=ChemExper }} | |
| Chemxpert Database
|Chemxpert Chemical Database | |small molecules database |buyers,suppliers | | |{{cite web |url=https://chemxpert.com/ |title=ChemxpertDB }} |10,00000 |
| Chemical Book
| |commercially available compounds |CASno, suppliers, properties | | |{{cite web |url=https://www.chemicalbook.com/ |title=Chemical Book }} |200,000 |
| Chemical Register
| | |from 20,000 vendors |CASno mainly from larger-scale suppliers | | |{{cite web |url=https://www.chemicalregister.com/products.asp |title=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
| |from 275 data sources | | | |{{cite web |url=http://www.chemspider.com/ |title=ChemSpider }} |88,000,000 |
| ChemIndex
|chemical database | |200,000 chemical |substances |CAS Search; suppliers | | |{{cite web |url=http://www.chemindex.com/ |title=Chemindex }} | |
| Clival Database
|Clinical Trail Database | |Clinical Trail Data Solutions |50,000 molecules clinical trail data |Phase 0 to IV indications | |{{cite web |url=https://clival.com/ |title=clival }} | |
| CMNPD
|Comprehensive Marine Natural Products Database |from literature and other databases |structural classification; species |CMNPD |curated |https://www.cmnpd.org/ |31,561 |
| COD
|Crystallography Open Database |small molecules (open source) |crystal structure atomic coordinates |COD |curated |{{cite web |url=http://www.crystallography.net/cod/ |title=COD }} |478,715 |
| |Common Chemistry
| |structure CAS SMILES InCh | | |~500,000 |
| Compendium of Pesticide Common Names
| |British Crop Production Council |Pesticides with ISO common names |structure, CASNo, IUPAC name, SMILES, InChI | |curated |{{cite web |url=https://pesticidecompendium.bcpc.org/index.html |title=Compendium of Pesticide Common Names }} |1,800 |
| CompTox
|CompTox Chemicals Dashboard |US Environmental Protection Agency |chemicals evaluated for potential health risks | | | |{{cite web |url=https://comptox.epa.gov/dashboard/advanced_search/index |title=CompTox }} | |
| CosIng
|Cosmetic Ingredients |European Commission |cosmetic ingredients | | | |{{cite web |url=https://ec.europa.eu/growth/tools-databases/cosing/ |title=CosIng }} | |
| CrystalWorks
| |Science and Technology Facilities Council | | | | |{{cite web |url=https://cds.dl.ac.uk/ |title=CrystalWorks |url-access=limited }} | |
| CSD
|Cambridge Structural Database |Cambridge Crystallographic Data Centre | | | | |{{cite web |url=https://www.ccdc.cam.ac.uk/structures/? |title=CSD }} |1,038,250 |
| CSDB
|Carbohydrate Structure Database |Zelinsky Institute of Organic Chemistry |carbohydrates |structures references |CSDB ID | |{{cite web |url=http://csdb.glycoscience.ru/database/index.html |title=CSDB }} | |
| CTD
|Comparative Toxicogenomics Database |Department of Biological Sciences at North Carolina State University | |MeSH CASNo ChEBI PubChem genes, pathways | | |{{cite web |url=http://ctdbase.org/ |title=CTD }} | |
| DDB
| |pure compounds, mixtures, gas hydrates |physical properties | | |{{cite web |url=http://ddbonline.ddbst.com/DDBSearch/onlineddboverview.exe |title=DDB |url-access=subscription }} | |
| Dissociation Constants
|IUPAC Digitized pKa Dataset | |dissociation constants | | |{{cite web |url=https://github.com/IUPAC/Dissociation-Constants |title=Dissociation Constants|website=GitHub }} | |
| DETHERM
| |DECHEMA | |thermophysical properties | | |{{cite web |url=https://i-systems.dechema.de/detherm/mixture.php |title=DETHERM |url-access=subscription }} |75,000 |
| DrugBank
| |University of Alberta |drugs | | | |{{cite web |url=https://www.drugbank.ca/structures/search/small_molecule_drugs/structure |title=DrugBank }} | |
| DrugCentral
| |University of New Mexico |pharmaceuticals |products containing substance | | |{{cite web |url=http://drugcentral.org/ |title=DrugCentral }} | |
| DTP/NCI
|DTP Open Compound collection |National Cancer Institute Development Therapeutics Program |Cancer therapeutics |Cancer Chemotherapy National Service Center number | | |{{cite web |url=https://dtp.cancer.gov/databases_tools/data_search_instructions.htm |title=DTP/NCI }} |250,000 |
| ECHA
|CASNo HPhrases pictograms tonnage | | |{{cite web |url=https://echa.europa.eu/ |title=ECHA/REACH }} |245,000 |
| EAWAG-BBD
|Biocatalysis/Biodegradation Database |Eawag: Swiss Federal Institute of Aquatic Science and Technology | |CAS SMILES pubchem pathways | | |{{cite web |url=http://eawag-bbd.ethz.ch/search/ |title=EAWAG-BBD }} |1396 |
| eMolecules
| | |drug screening chemicals |list of suppliers and catalog numbers | | |{{cite web |url=https://www.emolecules.com/ |title=eMolecules }} |
| ENCS
|Japanese Existing and New Chemical Substances Inventory | |regulated chemicals | | | |{{cite web |url=https://anzeninfo.mhlw.go.jp/anzen_pg/KAG_FND.aspx |title=ENCS (in Japanese) }} | |
| Evaluated Kinetic Data
| |rate constants | | |curated |{{cite web |url=http://iupac.pole-ether.fr/index.html |title=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 | | |{{cite web |url=https://fdasis.nlm.nih.gov/srs/ |title=FDA SRS }} |781,000 |
| FEMA
|Flavor and Extract Manufacturers Association | |CAS CFR FEMA number | | |{{cite web |url=https://www.femaflavor.org/flavor-library |title=FEMA }} | |
| FooDB
|Food Database |University of Alberta |Food components and additives | | | |{{cite web |url=https://foodb.ca/ |title=FooDB }} |70926 |
| GlyTouCan
|international glycan structure repository |Ministry of Education, Culture, Sports, Science & Technology |glycans |WURCS GlycoCT PubChem CID |G | |{{Cite web|title=Glycan Repository|url=https://glytoucan.org/|archive-url=|archive-date=|access-date=|website=}} |122194 |
| Gmelin
|inorganic and organometallic compounds | | | |closed access |1,500,000 |
| G-SRS
|Global Substance Registration System | | |CAS PubChem ChEMBL INN UNII | | |{{cite web |url=https://ginas.ncats.nih.gov/ginas/app |title=G-SRS }} |109,260 |
| GMD
|Golm Metabolome Database | |GC/MS of metabolites | | | |{{cite web |url=http://gmd.mpimp-golm.mpg.de/search.aspx |title=GMD }} | |
| |Guide to PHARMACOLOGY
|drugs and targets |INN CAS ChEBI ChEMBL DrugBank PubChem | | |{{cite web |url=https://www.guidetopharmacology.org/GRAC/LigandListForward?database=all |title=Guide to PHARMACOLOGY }} | |
| Henry's law constants
| |Max Planck Institute for Chemistry |volatile compounds |Henry's law constants | |from literature |{{cite web |url=https://www.henrys-law.org |title=Henry's law constants}} |46434 |
| HMDB
|metabolites found in the human body |biochemical data, clinical data |HMDB | |{{cite web |url=https://hmdb.ca/textquery |title=HMDB }} |
| HugeMDB
| Huge Molecular Database |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 |{{cite web |url=https://www.multi-d.com/HugeMDB.html |title=HugeMDB }} |102 million |
| ICSC
|ILO International Chemical Safety Cards |International Labour Organization | |CAS, EC number, UNnumber | | |{{cite web |url=https://www.ilo.org/dyn/icsc/showcard.listcards3?p_lang=en |title=ICSC }} |1784 |
| ICSD
|Inorganic Crystal Structure Database |FIZ Karlsruhe GmbH | | | | |{{cite web |url=https://icsd.fiz-karlsruhe.de |title=ICSD }} |161,030 |
| IEDB
|Immune Epitope Database |National Institute of Allergy and Infectious Diseases |Epitopes mainly peptides and carbohydrates | | | |{{cite web |url=http://www.iedb.org/ |title=IEDB }} |3,002 non-peptides |
| ILThermo
|Ionic liquids Database |National Institute of Standards and Technology |ionic liquids icluding their solutions and mixtures |physical properties | | |{{cite web|url=https://ilthermo.boulder.nist.gov/| title=ILThermo}} |3041 |
| |IUPAC-NIST Solubility Database
| | | | | |https://srdata.nist.gov/solubility/index.aspx |67,500 |
| JECDB
|Japan Existing Chemical Database | | |CAS EINECS RTECS SDBS TSCA graph of number of articles per year | | |{{cite web |url=http://chemlink.jp/ |title=JECDB }} | |
| J-GLOBAL
|Nikaji |Japan Science and Technology Agency | | | | |{{cite web |url=https://jglobal.jst.go.jp/en/ |title=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 | | |{{cite web |url=https://www.genome.jp/kegg/ |title=KEGG }} | |
| Ki Database
| |PDSP | |ligand binding | | |{{cite web |url=https://pdsp.unc.edu/pdspweb/ |title=Ki Database }} | |
| KNApSAcK
| |Nara Institute of Science and Technology | |InChI CAS SMILES organisms |C00 | |{{cite web |url=http://www.knapsackfamily.com/KNApSAcK_Family/ |title=KNApSAcK }} | |
| LINCS
|Library of Integrated Network-based Cellular Signatures | |small molecules |PubChem ChEMBL SMILES InChI |LSM | |{{cite web |url=http://lincsportal.ccs.miami.edu/SmallMolecules/ |title=LINCS }} |43,700 |
| LipidBank
| |Japanese Conference on the Biochemistry of Lipids |lipids | | | |{{cite web |url=http://lipidbank.jp/ |title=LipidBank }} |7,009 |
| LMSD
|LIPID MAPS Structure Database | |Lipids |HMDB ChEBI PubChem InChI |LMFA | |{{cite web |url=https://www.lipidmaps.org/resources/databases/index.php |title=LMSD }} |44701 |
| LOLI
|List of Lists | | |safety data sheets, regulation | | |{{cite web |url=https://msc.ul.com/en/products/loli-database/ |title=LOLI |url-access=subscription }} | |
| Mcule
| | |supplied chemicals |InChI, SMILES, SDF, physichochemical properties | | |{{cite web |url=https://mcule.com/search/ |title=Mcule }} |45,000,000 |
| MediaDB
| |Institute for Systems Biology |growth media | | | |{{cite web |url=https://mediadb.systemsbiology.net/defined_media/compounds/ |title=MediaDB }} |288 |
| Merck Index
| |drugs | | | |{{cite web |url=https://www.rsc.org/Merck-Index/ |title=Merck-Index |url-access=subscription }} |11,500 |
| MeSH
|US National Library of Medicine |biomedical thesaurus |hierarchy of descriptors to literature with MeSH ID | | |{{cite web |url=https://meshb.nlm.nih.gov/search |title=MeSH }} | |
| MetaCyc
| |metabolic pathways; metabolites | | | |{{cite web |url=https://biocyc.org/metacyc/index.shtml |title=MetaCyc }} | |
| MetaboLights
| |EMBL-EBI | | |MTBL | |{{cite web |url=https://www.ebi.ac.uk/metabolights/ |title=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 |{{cite web |url=https://www.metanetx.org/cgi-bin/mnxweb/search |title=MetaNetX }} |240 metabolic models, 1292154 metabolites, 74613 reactions, 44 compartments |
| METLIN
|Metabolite and Chemical Entity Database | |tandem mass spectrometry of metabolites | | | |{{cite web |url=https://metlin.scripps.edu/landing_page.php?pgcontent=mainPage |title=METLIN |url-access=registration }} |960,000 |
| MINAS
|Metal Ions in Nucleic AcidS | | | | |https://www.minas.uzh.ch/ | |
| ModelSeed
| | |KEGG MetaCyc metabolic pathways | |CPD | |{{cite web |url=https://modelseed.org/ |title=ModelSeed |url-access=registration }} | |
| MolPort
| | |catalog chemicals | | | |{{cite web |url=https://www.molport.com/shop/find-chemicals-by-smiles |title=MolPort }} | |
| MoNA
|Mass Bank of North America | |mass spectra |splash legg chemspider pubchem chebi CAS | | |{{cite web |url=https://mona.fiehnlab.ucdavis.edu/ |title=MoNA }} |200,000 |
| npatlas
|The Natural Products Atlas |microbial and fungal products |smiles, organism |NPA | |33434 |
| NIOSH pocket guide
|NIOSH Pocket Guide to Chemical Hazards |National Institute for Occupational Safety and Health |commonly used chemicals |exposure limits | | |{{cite web |url=https://www.cdc.gov/niosh/npg/default.html |title=NIOSH |date=2 August 2024 }} |677 |
| NIST Webbook
|NIST Chemistry Webbook |National Institute of Standards and Technology | |spectra CAS ionization energy mass spectrum, InChI |C+CAS | |{{cite web |url=https://webbook.nist.gov/chemistry/ |title=NIST Webbook }} | |
| NMRShiftDB
| |organic |nuclear magnetic resonance spectra | | |{{cite web |url=https://nmrshiftdb.nmr.uni-koeln.de/portal/media-type/html/user/anon/page/default.psml/js_pane/P-Search; |title=NMRShiftDB }} |43,581 |
| NORMAN SLE
|NORMAN Suspect List Exchange | |environmental monitoring | | | |{{cite web |url=https://www.norman-network.com/nds/SLE/ |title=NORMAN SLE }} |110,000 |
| OMG
|Open Macromolecular Genome |[https://thejacksonlab.web.illinois.edu/wp/ Jackson group at University of Illinois at Urbana-Champaign] |synthetically accessible linear homopolymers |SMILES of linear homopolymers | | |[https://github.com/TheJacksonLab/OpenMacromolecularGenome Github] / Zenodo |12,886,131 |
| ORD
|Open Reaction Database |ORD consortium |Organic reactions |machine-readable reaction schemes | | |2,000,000 |
| OrgSyn
|Organic Syntheses, Inc. |Reliable chemical reactions |Searchable experimental procedures | |Peer reviewed |{{cite web |url=http://www.orgsyn.org/Search.aspx |title=OrgSyn search }} | |
| PDB PDBe
|Protein Data Bank in Europe |has some chemicals as well as proteins | | | |{{cite web |url=https://www.ebi.ac.uk/pdbe/ |title=PDBe }} | |
| PATENTSCOPE
| |WIPO | | | | |{{cite web |url=https://patentscope.wipo.int/search/en/search.jsf |title=PATENTSCOPE }} |16,000,000 |
| PDB
|RSCB Protein Data Bank | | | | | |{{cite web |url=http://www.rcsb.org/ |title=PDB }} |166,891 |
| PharmGKB
| |Shriram Center for Bioengineering and Chemical Engineering |drugs targets |prescribing info | |curated |{{cite web |url=https://www.pharmgkb.org/ |title=PharmGKB }} | |
| PHAROS
|Illuminating the Druggable Genome |National Institutes of Health |drug ligands; targets{{Cite web |title=Pharos: Illuminating the Druggable Genome |url=https://pharos.nih.gov/about |access-date=2024-10-02 |website=pharos.nih.gov |language=en}} | | | |https://pharos.nih.gov/ |355932 ligands 20412 targets |
| Phenol-Explorer
| | |polyphenols found in food | | | |{{cite web |url=http://phenol-explorer.eu/ |title=Phenol-Explorer }} |500 |
| Phosida
|PHOsphorylation SIte DAtabase | |protein modifications | | | |{{cite web |url=http://141.61.102.18/phosida/index.aspx |title=Phosida }} | |
| PoLyInfo
|Polymer Database |National Institute for Materials Science | |physical properties | | |{{cite web |url=https://polymer.nims.go.jp/PoLyInfo/cgi-bin/p-search.cgi |title=PoLyInfo |url-access=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 |{{cite web |url=http://sitem.herts.ac.uk/aeru/ppdb/en/index.htm |title=PPDB }} |
| Probes and Drugs
| | | | | | | | |
| ProCarDB
|Prokaryotic Bacterial Carotenoid DataBase | |spectra references | | |{{cite web |url=https://bioinfo.imtech.res.in/servers/procardb/ |title=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 | | |{{cite web |url=https://pubchem.ncbi.nlm.nih.gov/ |title=PubChem }} |103,000,000 |
| Reaxys
| |chemical compounds |Searchable chemical reactions | | |{{cite web |url=https://www.elsevier.com/solutions/reaxys |title=About Reaxys |url-access=subscription }} |118,000,000 |
| Ref-DB
|Re-referenced Protein Chemical shift Database | |proteins from BioMagResBank |Re-referenced NMR shift | | |{{cite web |url=http://refdb.wishartlab.com/ |title=Ref-DB }} |2162 |
| Rhea
| |Swiss Institute of Bioinformatics |biochemical reactions |ChEBI | |curated |{{cite web |url=https://www.rhea-db.org/ |title=Rhea }} | |
| RÖMPP
| | | | | |{{cite web |url=https://roempp.thieme.de |title=RÖMPP |url-access=subscription }} | |
| RTECS
|Registry of Toxic Effects of Chemical Substances | |Toxicity, Literature | | |{{cite web |url=https://www.3ds.com/products-services/biovia/products/scientific-informatics/biovia-databases/ |title=Biovia-RTECS |date=8 September 2023 |url-access=subscription }} |160,000 |
| RxNav
| |U.S. National Library of Medicine |drugs |interactions | | |{{cite web |url=https://mor.nlm.nih.gov/RxNav/ |title=RxNav }} | |
| SaguaroChem
| |De Novo Chem |Chemical reactions from the patent literature |Chemical reaction SMILES, annotated procedures, characterization data, reference metadata | |Curated from patent literature |{{cite web |url=https://denovochem.com/dataset/ |title=SaguaroChem |date=4 July 2024 |url-access=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 |{{cite web |url=http://scrubchem.org/ |title=ScrubChem |url-access=registration }} |2,282,992 |
| SDBS
|Spectral Database for Organic 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 |{{cite web |url=https://sdbs.db.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi |title=SDBS }} |34,000 |
| |Serum Metabolome Database
|The Metabolomics Innovation Centre |found in blood serum | | | |{{cite web |url=https://serummetabolome.ca/ |title=Serum Metabolome DB }} |4,651 |
| Solvent Selection Tool
| |ACS Green Chemistry Institute |Solvents |Principal components analysis of physical properties | |curated |{{cite web |url=https://www.acs.org/content/acs/en/greenchemistry/research-innovation/tools-for-green-chemistry/solvent-tool.html |title=Solvent Selection Tool }} |
| SPRESIweb
| |InfoChem Gesellschaft für chemische Information mbH |organic molecules and reactions |organic structures | |from literature |{{cite web |url=https://www.spresi.com/ |title=SPRESI |url-access=registration }} |5,800,000 |
| SpringerMaterials
| |solid materials |CAS InChI physical properties | |from literature |{{cite web |url=https://materials.springer.com/ |title=SpringerMaterials |url-access=subscription }} |155,165 + 494,942 |
| STITCH
| |EMBL |from Biocarta, BioCyc, GO, KEGG, and Reactome |Chemical-Protein Interactions | |curated and predicted |{{cite web |url=http://stitch.embl.de/ |title=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 | |{{cite web |url=http://cheminfo.charite.de/superdrug2/ |title=SuperDRUG2 }} |4,600 |
| |Super Natural II
| |natural product chemicals |SMILES vendors |SN00 | |{{cite web |url=http://bioinf-applied.charite.de/supernatural_new/index.php?site=compound_input |title=Super Natural II }} |325,508 |
| SureChEMBL
| |European Molecular Biology Laboratory |substances in patents |patent text | | |{{cite web |url=https://www.surechembl.org/search/ |title=SureChEMBL }} | |
| SwissLipids
| |Swiss Institute of Bioinformatics |lipids | |SLM: | |{{cite web |url=http://www.swisslipids.org/#/ |title=SwissLipids }} | |
| TDR Targets
|Tropical Disease Research |Trypanosomatics Laboratory |drugs and targets | | | |{{cite web |url=https://tdrtargets.org/ |title=TDR Targets }} |2,000,000 |
| TTD
|Therapeutic Targets Database |drugs and targets |SMILES InChI CAS PubChem | | |{{cite web |url=http://db.idrblab.net/ttd/ |title=TTD }} |37,316 |
| T3DB
|Toxin and Toxin-Target Database Toxic Exposome Database |toxins and toxin targets | |T3D | |{{cite web |url=http://www.t3db.ca/ |title=T3DB }} |3,678 |
| UniChem
| |EMBL-EBI |pointers to existing chemicals; indexes 41 databases{{Cite web |title=UniChem |url=https://www.ebi.ac.uk/unichem/sources |access-date=2024-10-02 |website=www.ebi.ac.uk}} |Structure; StdInChI; links to databases | |automated loads |{{Cite web |title="Compound Sources Search" |url=https://www.ebi.ac.uk/unichem/compoundsources}} |>2000000 |
| UniProt
|UniProt Knowledgebase | |proteins |sequence, modifications, location, organism, similar | | |{{cite web |url=https://www.uniprot.org/ |title=UniProt }} | |
| US DOT
|US Department of transport |Emergency response guidebook DOT + others |bulk transported chemicals |UNnumber United Nations ID number, hazard response guide | | |{{cite web |url=https://www.phmsa.dot.gov/sites/phmsa.dot.gov/files/docs/ERG2016.pdf |title=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 |{{cite web |url=https://www.uv-vis-spectral-atlas-mainz.org |title=UV/VIS Spectral Atlas}} |7313 |
| YMDB
|Yeast Metabolome Database |The Metabolomics Innovation Centre |metabolites of yeast |48 data fields |YMDB | |{{cite web |url=http://www.ymdb.ca/ |title=YMDB }} |16042 |
| ZINC
|ZINC is not commercial |University of California, San Francisco |purchasable substances |EPA DSS TOX, ChEMBL, HMDB, KEGG, PDB, SMILES | | |{{cite web |url=http://zinc.docking.org/substances/home/ |title=ZINC }}{{cite journal |doi=10.1021/acs.jcim.2c01253 |doi-access=free |title=ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery |date=2023 |last1=Tingle |first1=Benjamin I. |last2=Tang |first2=Khanh G. |last3=Castanon |first3=Mar |last4=Gutierrez |first4=John J. |last5=Khurelbaatar |first5=Munkhzul |last6=Dandarchuluun |first6=Chinzorig |last7=Moroz |first7=Yurii S. |last8=Irwin |first8=John J. |journal=Journal of Chemical Information and Modeling |volume=63 |issue=4 |pages=1166–1176 |pmid=36790087 |pmc=9976280 }} |37 x 109 |