Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60887758

Structure

InChI Key BWKINSGUBIEAFH-UHFFFAOYSA-N
Smiles BrC=1C=CC(=CC1)C2=CC=C(C=C2)C3CC=4C=CC=CC4C(Br)C3
InChI
InChI=1/C22H18Br2/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/h1-12,19,22H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18Br2
Molecular Weight 439.98
AlogP 7.28
Number of Rotational Bond 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 70942-04-0
NORMAN SUSDAT
PubChem 116717