Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H5AM7UXN25
EPA CompTox DTXSID40409417

Structure

InChI Key RUCZFWMEACWFER-UHFFFAOYSA-N
Smiles OCc1ccc(Br)cn1
InChI
InChI=1S/C6H6BrNO/c7-5-1-2-6(4-9)8-3-5/h1-3,9H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Br1N1O1
Molecular Weight 186.96
AlogP 1.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 33.12
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 88139-91-7
NORMAN SUSDAT
FDA SRS H5AM7UXN25