Identifier Cleaner

Convert between SMILES, InChI, InChIKey, and compound names. Supports PubChem name resolution as a fallback when the input is a common drug name.

Example: aspirin → CC(=O)Oc1ccccc1C(=O)O

Free Research Context Use this tool freely, then open the research home or demo workspace when you want project context.

Research home Demo workspace

Canonical SMILES CCCCC(=O)Oc1c(-c2ccc3c(c2)OCO3)oc2cc(OC)ccc2c1=O

InChI

InChI=1S/C22H20O7/c1-3-4-5-19(23)29-22-20(24)15-8-7-14(25-2)11-17(15)28-21(22)13-6-9-16-18(10-13)27-12-26-16/h6-11H,3-5,12H2,1-2H3

InChIKey RRSJRZJWBNQVCQ-UHFFFAOYSA-N

Molecular Weight

396.4