Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30991957

Structure

InChI Key XWLXFOHOTCVERQ-UHFFFAOYSA-N
Smiles O=C(C1=CC=C(Br)C=C1)CCCC2=CC=C(Br)C=C2
InChI
InChI=1/C16H14Br2O/c17-14-8-4-12(5-9-14)2-1-3-16(19)13-6-10-15(18)11-7-13/h4-11H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14Br2O
Molecular Weight 379.94
AlogP 5.42
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 71501-11-6
NORMAN SUSDAT
PubChem 3018154