Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60916633

Structure

InChI Key ILSWEUDQMRFOAY-UHFFFAOYSA-N
Smiles O=C(OCCCCCOC(=O)C(Br)C)C=C
InChI
InChI=1/C11H17BrO4/c1-3-10(13)15-7-5-4-6-8-16-11(14)9(2)12/h3,9H,1,4-8H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17BrO4
Molecular Weight 292.03
AlogP 2.21
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94023-68-4
NORMAN SUSDAT
PubChem 3023345