NCICACTUS Resolve

Overview

Convert chemical identifiers using the NCI CACTUS Chemical Identifier Resolver. Accepts chemical names (IUPAC or common), SMILES, InChI, InChIKey, or CAS registry numbers and resolves them to any supported representation: SMILES, IUPAC name, molecular formula, molecular weight, CAS number, standard InChI, InChIKey, or a list of synonyms. Set resolve_all=true to fetch SMILES, IUPAC name, formula, molecular weight, InChIKey, and CAS in a single call. Useful for chemical name standardization, identifier cross-mapping, and structure retrieval without requiring any API key.

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed

1d ago

Last success

1d ago

Last latency

118ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "identifier": {
      "description": "Chemical identifier to resolve. Accepts: common name (e.g. 'aspirin', 'ibuprofen'), IUPAC name, SMILES (e.g. 'CC(=O)Oc1ccccc1C(=O)O'), InChI, InChIKey (e.g. 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N'), or CAS number (e.g. '50-78-2').",
      "type": "string"
    },
    "representation": {
      "default": "smiles",
      "description": "Target representation to return. Options: 'smiles' (canonical SMILES), 'iupac_name' (IUPAC systematic name), 'formula' (molecular formula), 'mw' (molecular weight), 'cas' (CAS registry number(s)), 'stdinchi' (standard InChI), 'stdinchikey' (standard InChIKey), 'inchi', 'inchikey', 'names' (all synonyms), 'sdf' (structure data file). Default: 'smiles'.",
      "enum": [
        "smiles",
        "iupac_name",
        "formula",
        "mw",
        "cas",
        "stdinchi",
        "stdinchikey",
        "inchi",
        "inchikey",
        "names",
        "sdf"
      ],
      "type": "string"
    },
    "resolve_all": {
      "default": false,
      "description": "If true, resolves SMILES, IUPAC name, formula, molecular weight, InChIKey, and CAS in one call and returns all results. Overrides the 'representation' parameter.",
      "type": "boolean"
    }
  },
  "required": [
    "identifier"
  ],
  "type": "object"
}

Examples (1)

{
  "identifier": "",
  "resolve_all": false
}

Identifiers

Catalog ID

tu_NCICACTUS_resolve

Tool name

NCICACTUS_resolve

Added

2026-04-30 22:47Z

Tags

tooluniverse