Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20975721

Structure

InChI Key MSFKWIPDXNDLPZ-UHFFFAOYSA-N
Smiles BrC=1C=CC(=CC1)C2=CC=C(C=C2)C(O)CC=3C=CC=CC3
InChI
InChI=1/C20H17BrO/c21-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(22)14-15-4-2-1-3-5-15/h1-13,20,22H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17BrO
Molecular Weight 352.05
AlogP 5.39
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 60313-17-9
NORMAN SUSDAT
PubChem 108438