List of chemical databases

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
3DMET	A three-dimensional-structure database of natural metabolites		natural metabolites from published books	KEGG InChI SMILES		curated and confirmed	"3DMET".	18,255
ACToR		Environmental Protection Agency		toxicology information; occurrence			"ACToR".	893,280
AtomWork	Inorganic Material Database	National Institute for Materials Science		crystal structures			"AtomWork".	82,000
BIAdb	Benzylisoquinoline Alkaloid Database						"BIAdb".	846
Beilstein	Beilstein database	Elsevier	organic compounds	properties			closed access
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			"BindingDB".
BindingMOAD	Binding Mother of All Databases		protein ligand structures				"BindingMOAD".	36047
BMDB	Bovine Metabolome Database	Collaborative Drug Discovery			BMDB	manually selected and checked	"BMDB".	7859
BMRB	Biological Magnetic Resonance Data Bank	University of Wisconsin	biological molecules including ligands, cofactors, peptides, saccharides	NMR spectroscopy			"BMRB".
BRENDA		Technical University of Braunschweig	enzymes ligands				"BRENDA".
COD	Crystallography Open Database	Vilnius University	small molecules (open source)	crystal structure atomic coordinates	COD	curated	"COD".	460,500
CSD	Cambridge Structural Database	Cambridge Crystallographic Data Centre					"CSD".	1,038,250
CSDB	Carbohydrate Structure Database	Zelinsky Institute of Organic Chemistry	carbohydrates	structures references	CSDB ID		"CSDB".
Carontenoids Database			carotenoids		CA		"Carontenoids".	1195
CDD Public			drug canidates				limited access	3,000,000
CCRIS	Chemical Carcinogenesis Research Information System	National Library of Medicine	substances that affect tumors		CCRIS	from primary literature, reviewed by experts	"CCRIS subset of PubChem".	9562[1][2]
ChEBI	Chemical Entities of Biological Interest	ELIXIR	small chemical compounds			from PDBeChem ChEMBL KEGG IntEnz	"ChEBI".	60,000
Chematica		Merck	organic chemicals	reaction pathway calculation; Beilstein CAS SMILES			proprietary	7,000,000
ChEMBL	Chemical Entities of Biological Interest	EMBL					"ChEMBL".
ChemDB	chemical database		small molecules				"ChemDB".	5,000,000
Chemical Book							"Chemical Book".
ChemSpider		Royal Society of Chemistry	from 275 data sources				"ChemSpider".	88,000,000
Compendium of Pesticide Common Names		Alan Wood	Pesticides with ISO common names	structure, CASNo, IUPAC name, SMILES, InChI		curated	"Pesticides".	1,800
CompTox	CompTox Chemicals Dashboard	US Environmental Protection Agency	chemicals evaluated for potential health risks				"CompTox".
CosIng	Cosmetic Ingredients	European Commission	cosmetic ingedients				"CosIng".
CrystalWorks		Science and Technology Facilities Council					"CrystalWorks".
CTD	Comparative Toxicogenomics Database	Department of Biological Sciences at North Carolina State University		MeSH CASNo ChEBI PubChem genes, pathways			"CTD".
DDB	Dortmund Data Bank		pure compounds, mixtures, gas hydrates	physical properties			"DDB".
DETHERM		DECHEMA		thermophysical properties			"DETHERM".	75,000
DrugBank		University of Alberta	drugs				"DrugBank".
DrugCentral			pharmaceuticals	products containing substance			"DrugCentral".
DTP/NCI	DTP Open Compound collection	National Cancer Institute Development Therapeutics Program	Cancer therapeutics	Cancer Chemotherapy National Service Center number			"DTP/NCI".	250,000
ECHA	REACH database	European Chemicals Agency	EINECS ELINCS NLP	CASNo HPhrases pictograms tonnage			"ECHA/REACH".	23,000
EAWAG-BBD	Biocatalysis/Biodegradation Database	Eawag: Swiss Federal Institute of Aquatic Science and Technology		CAS SMILES pubchem pathways			"EAWAG-BBD".	1396
eMolecules			drug screening chemicals	list of suppliers and catalog numbers			"eMolecules".	8,000,000[3]
ENCS	Japanese Existing and New Chemical Substances Inventory		regulated chemicals				"ENCS (in Japanese)".
FDA SRS	Food and Drug Administration Substance Registration System	U.S. National Library of Medicine	ingredients in FDA regulated products	UNII inchikey			"FDA SRS".	781,000
FEMA	Flavor Ingredient Library	Flavor and Extract Manufacturers Association		CAS CFR FEMA number			"FEMA".
FooDB	Food Database	University of Alberta	Food components and additives				"FooDB".	70926
Gmelin	Gmelin database	Elsevier	inorganic and organometallic compounds				closed access	1,500,000
G-SRS	Global Substance Registration System			CAS PubChem ChEMBL INN UNII			"G-SRS".	109,260
GMD	Golm Metabolome Database		GC/MS of metabolites				"GMD".
	Guide to PHARMACOLOGY	IUPHAR	drugs and targets	INN CAS ChEBI ChEMBL DrugBank PubChem			"Guide to PHARMACOLOGY".
HMDB	Human Metabolome Database	Genome Canada	metabolites found in the human body	biochemical data, clinical data	HMDB		"HMDB".	114,222[4]
ICSC	ILO International Chemical Safety Cards	International Labour Organization		CAS, EC number, UNnumber			"ICSC".	1784
ICSD	Inorganic Crystal Structure Database	FIZ Karlsruhe GmbH					"ICSD".	161,030
IEDB	Immune Epitope Database	National Institute of Allergy and Infectious Diseases	Epitopes mainly peptides and carbohydrates				"IEDB".	3,002 non-peptides
JECDB	Japan Existing Chemical Database			CAS EINECS RTECS SDBS TSCA graph of number of articles per year			"JECDB".
J-GLOBAL	Nikaji	Japan Science and Technology Agency					"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			"KEGG".
Ki Database		PDSP		ligand binding			"Ki Database".
KNApSAcK		Nara Institute of Science and Technology		InChI CAS SMILES organisms	C00		"KNApSAcK".
LINCS	Library of Integrated Network-based Cellular Signatures		small molecules	PubChem ChEMBL SMILES InChI	LSM		"LINCS".	43,700
LipidBank		Japanese Conference on the Biochemistry of Lipids	lipids				"LipidBank".	7,009
LMSD	LIPID MAPS Structure Database		Lipids	HMDB ChEBI PubChem InChI	LMFA		"LMSD".	44701
LOLI	List of Lists			safety data sheets, regulation			"LOLI".
Mcule			supplied chemicals	inchi			"Mcule".	35,000,000
MediaDB		Institute for Systems Biology	growth media				"MediaDB".	288
Merck Index		Royal Society of Chemistry	drugs				"Merck-Index".	11,500
MeSH	Medical Subheadings			MeSH ID			"MeSH".
MetaCyc		SRI International	metabolic pathways; metabolites				"MetaCyc".
MetaboLights		EMBL-EBI			MTBL		"MetaboLights".
MetaNetX			metabolic networks		MNXM		"MetaNetX".
METLIN	Metabolite and Chemical Entity Database		tandem mass spectrometry of metabolites				"METLIN".	960,000
ModelSeed			KEGG MetaCyc metabolic pathways		CPD		"ModelSeed".
MolPort			catalog chemicals				"MolPort".
MoNA	Mass Bank of North America		mass spectra	splash legg chemspider pubchem chebi CAS			"MoNA".	200,000
NIOSH pocket guide	NIOSH Pocket Guide to Chemical Hazards	National Institute for Occupational Safety and Health	commonly used chemicals	exposure limits			"NIOSH".	677
NIST Webbook	NIST Chemistry Webbook	National Institute of Standards and Technology		spectra CAS ionization energy mass spectrum, InChI	C+CAS		"NIST Webbook".
NMRShiftDB		University of Cologne	organic	nuclear magnetic resonance spectra			"NMRShiftDB".	43,581
NORMAN SLE	NORMAN Suspect List Exchange		environmental monitoring				"NORMAN SLE".	110,000
PDB PDBe	Protein Data Bank in Europe	EMBL-EBI	has some chemicals as well as proteins				"PDBe".
PATENTSCOPE		WIPO					"PATENTSCOPE".	16,000,000
PDB	RSCB Protein Data Bank						"PDB".	166,891
PharmGKB		Shriram Center for Bioengineering and Chemical Engineering	drugs targets	prescribing info		curated	"PharmGKB".
Phenol-Explorer			polyphenols found in food				"Phenol-Explorer".	500
Phosida	PHOsphorylation SIte DAtabase		protein modifications				"Phosida".
PoLyInfo	Polymer Database	National Institute for Materials Science		physical properties			"PoLyInfo".	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	"PPDB".	2000
ProCarDB	Prokaryotic Bacterial Carotenoid DataBase	IMTECH		spectra references			"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			"PubChem".	103,000,000
Reaxys		Elsevier	chemical compounds
Ref-DB	Re-referenced Protein Chemical shift Database		proteins from BioMagResBank	Re-referenced NMR shift			"Ref-DB".	2162
Rhea		Swiss Institute of Bioinformatics	biochemical reactions	ChEBI		curated	"Rhea".
RÖMPP		Thieme Gruppe					"RÖMPP".
RTECS	Registry of Toxic Effects of Chemical Substances	Dassault Systèmes		Toxicity, Literature			"Biovia-RTECS".	160,000
RxNav		U.S. National Library of Medicine	drugs	interactions			"RxNav".
SciFinder		Chemical Abstracts Service ofAmerican Chemical Society	organic, inorganic chemicals, proteins	CASNo			paid access only	130,000,000
ScrubChem						scraped from PubChem	"ScrubChem".	2,282,992
SDBS	Spectral Database for Organic Compounds	National Institute of Advanced Industrial Science and Technology (AIST), Japan	Japanese	Spectra:IR Raman MASS ESR ^1H NMR ^13C NMR			"SDBS".
	Serum Metabolome Database	The Metabolomics Innovation Centre	found in blood serum				"Serum Metabolome DB".	4,651
SPRESI^web		InfoChem Gesellschaft für chemische Information mbH	organic molecules and reactions	organic structures		from literature	"SPRESI".	5,800,000
SpringerMaterials		Springer	solid materials	CAS InChI physical properties		from literature	"SpringerMaterials".	155,165 + 494,942
STITCH		EMBL	from Biocarta, BioCyc, GO, KEGG, and Reactome	Chemical-Protein Interactions		curated and predicted	"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		"SuperDRUG2".	4,600
	Super Natural II		natural product chemicals	SMILES vendors	SN00		"Super Natural II".	325,508
SureChEMBL		European Molecular Biology Laboratory	substances in patents	patent text			"SureChEMBL".
SwissLipids		Swiss Institute of Bioinformatics	lipids		SLM:		"SwissLipids".
TDR Targets	Tropical Disease Research	Trypanosomatics Laboratory	drugs and targets				"TDR Targets".	2,000,000
TTD	Therapeutic Targets Database	Zhejiang University	drugs and targets	SMILES InChI CAS PubChem			"TTD".	37,316
T3DB	Toxin and Toxin-Target Database Toxic Exposome Database	University of Alberta	toxins and toxin targets		T3D		"T3DB".	3,678
UniProt	UniProt Knowledgebase		proteins	sequence, modifications, location, organism, similar			"UniProt".
US DOT	US Department of transport	Emergency response guidebook DOT + others	bulk transported chemicals	UNnumber United Nations ID number, hazard response guide			"Emergency response guidebook" (PDF).	3000
YMDB	Yeast Metabolome Database	The Metabolomics Innovation Centre	metabolites of yeast	48 data fields	YMDB		"YMDB".	16042
ZINC	ZINC is not commercial	University of California, San Francisco	purchasable substances	EPA DSS TOX, ChEMBL, HMDB, KEGG, PDB, SMILES			"ZINC".	200,000,000

References

1. "Chemical Carcinogenesis Research Information System (CCRIS) - PubChem Data Source". pubchem.ncbi.nlm.nih.gov. Retrieved 2020-08-07.
2. "Download CCRIS (Chemical Carcinogenesis Research Information System) Data". www.nlm.nih.gov. Retrieved 2020-08-07.
3. "Vision - eMolecules". www.emolecules.com. Retrieved 2020-07-27.
4. "Human Metabolome Database: About the Human Metabolome Database". hmdb.ca. Retrieved 2020-07-27.