Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30978162

Structure

InChI Key VAAWVOQSVKBUKM-UHFFFAOYSA-N
Smiles O=C(OC)C(Br)=CCCCCCCCCCCC
InChI
InChI=1/C15H27BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h13H,3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H27BrO2
Molecular Weight 318.12
AlogP 5.36
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 62587-77-3
NORMAN SUSDAT
PubChem 53436886