Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10886352

Structure

InChI Key VTORDCJYLAYUQF-UHFFFAOYSA-N
Smiles O=C(OCC)C(C)CBr
InChI
InChI=1/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11BrO2
Molecular Weight 193.99
AlogP 1.58
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 59154-46-0
NORMAN SUSDAT
PubChem 100969