Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H4GKS4UK72
EPA CompTox DTXSID40870941

Structure

InChI Key JYAQYXOVOHJRCS-UHFFFAOYSA-N
Smiles O=C(C=1C=CC=C(Br)C1)C
InChI
InChI=1/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7BrO
Molecular Weight 197.97
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2142-63-4
NORMAN SUSDAT
FDA SRS H4GKS4UK72
PubChem 16502