Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10195678

Structure

InChI Key NPFQPHILVMHTKP-UHFFFAOYSA-N
Smiles ClCCCC(=O)c1cccs1
InChI
InChI=1S/C8H9ClOS/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1O1S1
Molecular Weight 188.01
AlogP 2.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 43076-59-1
NORMAN SUSDAT
PubChem 123511
ChemSpider 110106.0