PubChem provides information on the biological activities of small molecules. It is a component of NIH's Molecular Libraries Roadmap Initiative. PubChem Compound archives chemical structures and records.
- Prefix
pubchem.compound- Alternative Prefixes
- Pubchem CID PUBCHEM_CID DSSTox_CID PubChem_Compound_CID pubchem_id
- Keywords
- bibliography/documents chemical chemical compound chemical structure compound metabolite method protein repository structure
- Links
- Homepage
- Publications
- 2021 PubChem in 2021: new data content and improved web interfaces
- 2019 PubChem 2019 update: improved access to chemical data
- 2016 PubChem BioAssay: 2017 update
- 2013 PubChem BioAssay: 2014 update
- 2011 PubChem's BioAssay Database
- 2010 PubChem as a public resource for drug discovery
- 2009 PubChem: a public information system for analyzing bioactivities of small molecules
- 2006 Database resources of the National Center for Biotechnology Information
Identifier Standards
- Pattern for Local Unique Identifiers
-
Local identifiers in PubChem compound should match this regular expression:
^\d+$ - Example Local Unique Identifier
- 100101 Resolve
- Pattern for CURIES
-
Compact URIs (CURIEs) constructed from PubChem compound should match this regular expression:
^pubchem\.compound:\d+$ - Example CURIE
- pubchem.compound:100101
- Pattern for RDF URIs
- http://rdf.ncbi.nlm.nih.gov/pubchem/compound/CID$1
- Example RDF URI
- http://rdf.ncbi.nlm.nih.gov/pubchem/compound/CID100101
Contacts
- Contact
-
Evan E Bolton
0000-0002-5959-6190
Ontology
A summary of the relations in the Bioregistry schema can be found here.
- In Collection (1)
- Synapse.org external links
Mappings to External Registries
Mappings from records in Bioregistry to external registries comprises the metaregistry. This resource has 13 mappings to external registries with 10 unique external prefixes.
| Registry Name | Registry Metaprefix | External Prefix | Curate |
|---|---|---|---|
| BioContext | biocontext |
PUBCHEM.COMPOUND
|
|
Biolink
|
biolink |
CID
|
|
Cellosaurus
|
cellosaurus |
PubChem
|
|
| CHEMINF | cheminf |
000140
|
|
EDAM
|
edam |
2639
|
|
GO
|
go |
PubChem_Compound
|
|
Integbio
|
integbio |
nbdc02626
|
|
Identifiers.org
|
miriam |
pubchem.compound
|
|
N2T
|
n2t |
pubchem.compound
|
|
Prefix Commons
|
prefixcommons |
pubchem.compound
|
|
re3data
|
re3data |
r3d100010129
|
|
| TogoID | togoid |
PubchemCompound
|
|
Wikidata
|
wikidata |
P662
|
Providers
A provider turns a local unique identifiers from a resource into a URI. Many providers are also resolvable as URLs (i.e., they can be used in a web browser).
The local unique identifier 100101 is used to demonstrate the providers
available for PubChem compound. Some providers may use a different example, which is displayed in the table below.
A guide for curating additional providers can be found
here.
| Provider Name | Provider Code | URI |
|---|---|---|
| PubChem compound | pubchem.compound |
https://pubchem.ncbi.nlm.nih.gov/compound/100101 |
| PubChem compound (RDF) | rdf |
http://rdf.ncbi.nlm.nih.gov/pubchem/compound/CID100101 |
| Bioregistry | bioregistry |
https://bioregistry.io/pubchem.compound:100101 |
| Identifiers.org | miriam |
https://identifiers.org/pubchem.compound:100101 |
| Name-to-Thing | n2t |
https://n2t.net/pubchem.compound:100101 |
Extra Providers
Additional providers curated in the Bioregistry are listed here. These are typically inherited from Identifiers.org or Prefix Commons, and need extra curation.
| Provider Name | Provider Code | URL |
|---|---|---|
| Bio2RDF | bio2rdf |
http://bio2rdf.org/pubchem.compound:100101 |
| Scholia | scholia |
https://scholia.toolforge.org/pubchem/100101 |