Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2YVY7S0RH0
EPA CompTox DTXSID4070954

Structure

InChI Key KAZLSZRLSZFBIF-UHFFFAOYSA-N
Smiles COc1c(Br)c(C)cc(Br)c1
InChI
InChI=1S/C8H8Br2O/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br2O1
Molecular Weight 277.89
AlogP 3.53
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 67990-30-1
NORMAN SUSDAT
FDA SRS 2YVY7S0RH0
PubChem 106325
ChemSpider 95744.0