Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20997680

Structure

InChI Key ZGQBZXNKGVFUJD-UHFFFAOYSA-N
Smiles O=C1OC(C=C1Br)CCCCCCCC
InChI
InChI=1/C12H19BrO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h9-10H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19BrO2
Molecular Weight 274.06
AlogP 3.94
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 76311-91-6
NORMAN SUSDAT
PubChem 3018650