Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50932685

Structure

InChI Key YWJNXVRXYMATJJ-UHFFFAOYSA-N
Smiles O=C(OC)C12CC3CC(Br)(C1)CC(C)(C3)C2
InChI
InChI=1/C13H19BrO2/c1-11-3-9-4-12(6-11,10(15)16-2)8-13(14,5-9)7-11/h9H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19BrO2
Molecular Weight 286.06
AlogP 3.28
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 14575-01-0
NORMAN SUSDAT
PubChem 85754