Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10916360

Structure

InChI Key CORDKGQLHLMDGC-UHFFFAOYSA-N
Smiles O=C(Cl)N1CSCC1C(=O)OC
InChI
InChI=1/C6H8ClNO3S/c1-11-5(9)4-2-12-3-8(4)6(7)10/h4H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8ClNO3S
Molecular Weight 208.99
AlogP 0.89
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 46.61
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94134-48-2
NORMAN SUSDAT
PubChem 3023680