Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90204772

Structure

InChI Key UKOSNWUWCKENON-UHFFFAOYSA-N
Smiles COc1cc(Cl)c(OCCCCCCBr)cc1
InChI
InChI=1S/C13H18BrClO2/c1-16-11-6-7-13(12(15)10-11)17-9-5-3-2-4-8-14/h6-7,10H,2-5,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18Br1Cl1O2
Molecular Weight 320.02
AlogP 4.68
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 56219-58-0
NORMAN SUSDAT
PubChem 92068
ChemSpider 83126.0