Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V6RB477R5H
EPA CompTox DTXSID9041526

Structure

InChI Key UKPKVVDYQDZSTL-UHFFFAOYSA-N
Smiles S=C1SSC=C1c2ccccc2
InChI
InChI=1S/C9H6S3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6S3
Molecular Weight 209.96
AlogP 4.21
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3354-37-8
NORMAN SUSDAT
FDA SRS V6RB477R5H