Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4IU6VSV0EI
EPA CompTox DTXSID6040795

Structure

InChI Key VQWVWLDBJISZHX-UHFFFAOYSA-M
Smiles Cc1ccc(cc1)[S]([O-])(=O)=NCl
InChI
InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3,(H,9,10,11)/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1N1O2S1
Molecular Weight 203.99
AlogP 2.21
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 48.24
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7080-50-4
NORMAN SUSDAT
FDA SRS 4IU6VSV0EI