Metadata

About

The metadata for a molecule includes:

• Molecular formula

• DSTox ID

• InChI String

• SMILES String

• Preferred Name

• IUPAC Name

• Classification (Cationic, Anionic, Nonionic, Zwitterionic)

Method

The metadata is primarily scraped from CompTox. The classification is determined by checking the signs in the SMILES string.

Find

The Metadata for a molecule can be found in the property tree.