tooluniverse-chemical-sourcing

Provide the compound name, SMILES, or CAS number and the Skill resolves it to a canonical structure via PubChem, then searches ZINC, Enamine, eMolecules, and Mcule for vendors. It returns a comparison table with catalog numbers, pricing, purity, and stock status.

The Skill queries all four vendor databases in parallel using SMILES and normalizes results into a per-mg, same-purity price comparison. It ranks vendors by in-stock availability, price, purity grade, and delivery time.

The Skill runs an analog search using similarity or substructure queries against ZINC and Enamine, filtering for Tanimoto similarity of 0.7 or higher with commercial availability. It can also check ChEMBL bioactivity data to verify analogs retain expected activity.

Large price differences usually indicate different salt forms, purity grades, or packaging sizes rather than genuine cost differences. Always compare on a per-mg, same-purity basis and verify the vendor SMILES matches your target structure including stereochemistry.

No, it identifies sources and generates a sourcing report but does not place orders. Users need their own vendor accounts, and database pricing may be outdated so actual vendor quotes are authoritative.

Purity of 95% or higher is sufficient for primary screening, 98% or higher is recommended for dose-response and SAR studies, and 99% or higher is needed for reference standards and pharmacokinetic work.