Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60884707

Structure

InChI Key LGYMGAWTNGCUFA-UHFFFAOYSA-N
Smiles BrC=1C=CC(=CC1)C2=CC=C(C=C2)C3CC=4C=CC=CC4C(O)C3
InChI
InChI=1/C22H19BrO/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/h1-12,19,22,24H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19BrO
Molecular Weight 378.06
AlogP 5.88
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 56181-82-9
NORMAN SUSDAT
PubChem 92048