Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80984793

Structure

InChI Key WXGUAWDYFDYWSE-UHFFFAOYSA-N
Smiles O=C(OC1=CC=C(C(=O)CBr)C(SC)=C1)C
InChI
InChI=1/C11H11BrO3S/c1-7(13)15-8-3-4-9(10(14)6-12)11(5-8)16-2/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11BrO3S
Molecular Weight 301.96
AlogP 2.91
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 66264-75-3
NORMAN SUSDAT
PubChem 3017666