CAS Number to SMILES Converter
In short: Enter a CAS Registry Number such as 50-00-0 or 64-17-5 and resolve PubChem SMILES, IUPAC name, formula, molecular weight, and CID. It is free, works in your web browser and needs no download.
Enter a CAS Registry Number and resolve the matching compound record to SMILES, IUPAC name, formula, molecular weight, and PubChem CID.
Quick answer: Type a CAS number such as 50-00-0, 64-17-5, or 7732-18-5. The tool searches PubChem synonyms and returns the best matching SMILES record.
Examples
SMILES output appears here.
Input and output formats
| Input: CAS Registry Number | Output: SMILES | |
|---|---|---|
| Full name | CAS Registry Number | SMILES (Simplified Molecular Input Line Entry System) |
| What it holds | A number given to a substance by Chemical Abstracts Service. It holds no structure itself, so it is looked up. | Atoms, bonds, rings, charges and stereo as one line of text. No coordinates. |
| File or form | Text like 50-78-2 | .smi or plain text |
CAS Number Lookup Notes
CAS numbers are registry identifiers, not structure strings. This converter resolves a CAS number through public PubChem synonym records, then reads the associated SMILES and chemical metadata.
- Use the hyphenated CAS format, for example 64-17-5.
- If a CAS number has multiple salts, mixtures, or supplier variants, verify the returned compound.
- For drawing, use the related CAS to Structure tool.
Last updated: