Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00946954

Structure

InChI Key WCUKSITUCKMDKL-MHTLYPKNSA-N
Smiles O=C(OC)C1N2C(=O)C(Br)(Br)C2SC1(C)C
InChI
InChI=1/C9H11Br2NO3S/c1-8(2)4(5(13)15-3)12-6(14)9(10,11)7(12)16-8/h4,7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Br2NO3S
Molecular Weight 370.88
AlogP 1.71
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 46.61
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 24138-27-0
NORMAN SUSDAT
PubChem 90370