About this source
The NIH open chemistry database. Look a compound up by name, CAS number, SMILES or InChIKey and get its verified structure, formula and computed properties; search by structural similarity, substructure or molecular formula; pull GHS hazard statements and reported experimental properties (melting point, solubility, pKa) with their sources. Every answer carries the PubChem link.
Questions you can ask PubChem
Type them into Kahubi’s chat once the source is connected.
“Find compounds similar to ibuprofen and compare their logP and molecular weight.”
What comes back: Analogues from a PubChem similarity search, each with SMILES, computed properties and its PubChem link.
“Write the chemical safety paragraph for my methods section: GHS hazards for dichloromethane, DMF and sodium azide.”
What comes back: Signal words and H and P statements as reported to PubChem, with the source page for each compound.
What the assistant can do with it
The 7 tools this server offers to Kahubi. The assistant picks the right one for each question.
pubchem_compoundIdentity and computed properties of one compound: name, formula, molecular weight, SMILES, InChIKey, IUPAC name, XLogP, TPSA, H-bond donors/acceptors.
pubchem_synonymsSynonyms of a compound: trade names, abbreviations, CAS numbers, registry ids.
pubchem_similarCompounds structurally similar to a SMILES (2D Tanimoto).
pubchem_substructureCompounds that contain a SMILES as a substructure (scaffold search).
pubchem_formula_searchCompounds with an exact molecular formula, e.g.
pubchem_safetyGHS hazard classification of a compound: pictograms, signal word, hazard (H) and precautionary (P) statements, as reported to PubChem (ECHA and others).
pubchem_experimental_propertiesExperimental properties reported for a compound with their sources: melting point, boiling point, solubility, density, pKa, LogP, vapor pressure and more.
Good to know
- Hosted by Kahubi. Kahubi runs this server itself so it stays reliable enough for research use.
- Cited, checkable answers. Results are treated as retrieved material and cited with the source’s own identifiers, so you can open every record the answer relied on.
- Your files stay private. Only the search the assistant writes for your question is sent to PubChem.
More chemistry & materials sources
- ChEMBL (bioactivity)Drug-like molecules with measured bioactivities, targets and mechanisms of action, curated by EMBL-EBI.
- ChEBI (chemical ontology)Curated dictionary of chemical entities: definitions, classes, roles and synonyms.
- OPSIN (name to structure)Turns a systematic IUPAC name into a structure by rule, also for compounds no database lists.
- Crystallography Open DatabaseOver 500,000 open-access crystal structures: organic, inorganic, metal-organic and minerals.
- Rhea (biochemical reactions)Expert-curated, balanced biochemical reactions linked to enzymes and ChEBI compounds.