science.chem.resolve
Convert chemical identifiers like compound names, CAS numbers, SMILES, or InChIKeys to standardized SMILES, InChI, and InChIKey formats for chemistry workflows and cross-database lookups.
Instructions
Convert any chemical identifier to SMILES, InChI, and InChIKey. Input a compound name (e.g. "aspirin"), CAS number (e.g. "50-78-2"), SMILES, or InChIKey and get all other representations. The only universal chemical ID converter — essential for chemistry workflows and cross-database lookups (NCI CACTUS)
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| identifier | Yes | Chemical identifier to resolve — compound name (e.g. "aspirin", "caffeine"), CAS number (e.g. "50-78-2"), SMILES (e.g. "CC(=O)Oc1ccccc1C(O)=O"), or InChIKey (e.g. "BSYNRYMUTXBXSQ-UHFFFAOYSA-N") | |
| output | No | Output format: "all" (SMILES + InChI + InChIKey), "smiles" (canonical SMILES only), "stdinchi" (Standard InChI only), "stdinchikey" (InChIKey only). Default: "all" | all |