Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9WQ7LMJ34Z
EPA CompTox DTXSID40225614

Structure

InChI Key WMUWDPLTTLJNPE-UHFFFAOYSA-N
Smiles Cc1cc(O)cc(C)c1Br
InChI
InChI=1S/C8H9BrO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Br1O1
Molecular Weight 199.98
AlogP 2.77
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 7463-51-6
NORMAN SUSDAT
FDA SRS 9WQ7LMJ34Z
PubChem 81970
ChemSpider 73975.0