PubChem Compound
E569126
PubChem Compound is a public database record type in the PubChem system that provides detailed chemical information about individual small molecules, including their structures, properties, and biological activities.
All labels observed (1)
| Label | Occurrences |
|---|---|
| PubChem Compound canonical | 1 |
How this entity was disambiguated
This entity first appeared as the object of triple T6098298 — resolving that mention is where its identity was fixed. The disambiguator weighed these candidate entities and picked the highlighted one (or “None”, minting a new entity). This is how homonymy is resolved: the same surface form can point to different entities.
NED1
Entity disambiguation (via context triple)
gpt-5-mini-2025-08-07
Target entity: PubChem Compound Context triple: [Entrez system, hasPart, PubChem Compound]
-
A.
PaperChem
PaperChem is a specialized database focused on chemical and materials science information related to paper and pulp research, accessible through the Engineering Village platform.
-
B.
Reaxys
Reaxys is a comprehensive chemistry research database and workflow tool that provides curated information on chemical substances, reactions, and properties for scientists and researchers.
-
C.
SciFinder-n
SciFinder-n is a comprehensive research discovery platform from Chemical Abstracts Service that enables scientists to search and analyze chemical substances, reactions, literature, and related scientific data.
-
D.
CAS Registry Numbers
CAS Registry Numbers are unique numerical identifiers assigned to chemical substances, widely used to unambiguously reference specific chemicals in scientific, regulatory, and industrial contexts.
-
E.
Index Chemicus
Index Chemicus is a specialized abstracting and indexing service that provides comprehensive coverage of newly reported organic compounds and synthetic methods in the chemical literature.
- F. None of above. chosen
- G. Unsure - the case is ambiguous/there is not enough information to decide.
NED2
Entity disambiguation (via description)
gpt-5-mini-2025-08-07
Target entity: PubChem Compound Target entity description: PubChem Compound is a public database record type in the PubChem system that provides detailed chemical information about individual small molecules, including their structures, properties, and biological activities.
-
A.
PaperChem
PaperChem is a specialized database focused on chemical and materials science information related to paper and pulp research, accessible through the Engineering Village platform.
-
B.
Reaxys
Reaxys is a comprehensive chemistry research database and workflow tool that provides curated information on chemical substances, reactions, and properties for scientists and researchers.
-
C.
SciFinder-n
SciFinder-n is a comprehensive research discovery platform from Chemical Abstracts Service that enables scientists to search and analyze chemical substances, reactions, literature, and related scientific data.
-
D.
CAS Registry Numbers
CAS Registry Numbers are unique numerical identifiers assigned to chemical substances, widely used to unambiguously reference specific chemicals in scientific, regulatory, and industrial contexts.
-
E.
Index Chemicus
Index Chemicus is a specialized abstracting and indexing service that provides comprehensive coverage of newly reported organic compounds and synthetic methods in the chemical literature.
- F. None of above. chosen
Statements (61)
| Predicate | Object |
|---|---|
| instanceOf |
PubChem record type
ⓘ
chemical database record type ⓘ |
| accessibleVia |
PubChem FTP service
NERFINISHED
ⓘ
PubChem PUG-REST API NERFINISHED ⓘ PubChem web interface NERFINISHED ⓘ |
| describes |
chemical substance
ⓘ
small molecule ⓘ |
| distinguishedFrom |
PubChem BioAssay
NERFINISHED
ⓘ
PubChem Substance NERFINISHED ⓘ |
| hasAbbreviation | CID record ⓘ |
| hasDataSource |
computed property algorithms
ⓘ
experimental data submitters ⓘ |
| hasField |
2D structure
ⓘ
3D structure ⓘ IUPAC name ⓘ InChI ⓘ InChIKey ⓘ SMILES ⓘ TPSA ⓘ XLogP ⓘ bioassay results ⓘ canonical SMILES ⓘ charge ⓘ external database identifiers ⓘ hydrogen bond acceptors ⓘ hydrogen bond donors ⓘ isomeric SMILES ⓘ isotope information ⓘ links to PubChem BioAssay ⓘ links to PubChem Substance ⓘ links to PubMed ⓘ molecular formula ⓘ molecular weight ⓘ pharmacology information ⓘ rotatable bond count ⓘ safety and hazard data ⓘ stereochemistry ⓘ synonyms ⓘ toxicology information ⓘ |
| hasGranularity | individual molecule level ⓘ |
| hasIdentifier | CID ⓘ |
| hasLicense | open access ⓘ |
| language | English ⓘ |
| maintainedBy |
NCBI
NERFINISHED
ⓘ
National Center for Biotechnology Information NERFINISHED ⓘ |
| operatedBy |
National Institutes of Health
NERFINISHED
ⓘ
U.S. National Library of Medicine NERFINISHED ⓘ |
| partOf | PubChem NERFINISHED ⓘ |
| provides |
biological activity information
ⓘ
chemical structure information ⓘ computed properties ⓘ experimental properties ⓘ literature links ⓘ patent links ⓘ physicochemical properties ⓘ safety information ⓘ substance cross-references ⓘ |
| usedFor |
bioactivity analysis
ⓘ
chemical informatics research ⓘ drug discovery ⓘ toxicology studies ⓘ |
How these facts were elicited
The pipeline generated the facts above by prompting gpt-5.1 with this entity's name + description and the instruction below.
Instruction
You are a knowledge base construction expert. Given a subject entity and a description of it, return factual statements that you know for the subject as a JSON list of dictionaries(triples), where keys must be "subject", "predicate" and "object". The number of facts may be very high, between 25 to 50 or more, for very popular subjects. For less popular subjects, the number of facts can be very low, like 5 or 10. # Requirements - If you don't know the subject at all, return an empty list. - If the subject is not a named entity, return an empty list. - Include at least one triple where predicate is "instanceOf". - Do not get too wordy. - Separate several objects into multiple triples with one object.
Input
Subject: PubChem Compound Description of subject: PubChem Compound is a public database record type in the PubChem system that provides detailed chemical information about individual small molecules, including their structures, properties, and biological activities.
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.