Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NCR2ARL56P
EPA CompTox DTXSID00184036

Structure

InChI Key HAFQFRJTRZBJJF-UHFFFAOYSA-N
Smiles OCc1cc(Br)c(O)cc1
InChI
InChI=1S/C7H7BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,9-10H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1O2
Molecular Weight 201.96
AlogP 1.65
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 29922-56-3
NORMAN SUSDAT
FDA SRS NCR2ARL56P
PubChem 121594
ChemSpider 108498.0