Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 96O442668X
EPA CompTox DTXSID1033876

Structure

InChI Key WMPPDTMATNBGJN-UHFFFAOYSA-N
Smiles BrCCc1ccccc1
InChI
InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Br1
Molecular Weight 183.99
AlogP 2.62
Number of Rotational Bond 2.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 103-63-9
NORMAN SUSDAT
FDA SRS 96O442668X
PubChem 7666
ChemSpider 7383.0