Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60975720

Structure

InChI Key ZBXFXJMMCQYFJR-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2CC(C3=CC=C(C=C3)C=4C=CC(Br)=CC4)C1
InChI
InChI=1/C22H17BrO/c23-20-11-9-16(10-12-20)15-5-7-17(8-6-15)19-13-18-3-1-2-4-21(18)22(24)14-19/h1-12,19H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17BrO
Molecular Weight 376.05
AlogP 6.03
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 60313-01-1
NORMAN SUSDAT
PubChem 108437