Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R66NHB86A6
EPA CompTox DTXSID90179794

Structure

InChI Key LVIJLEREXMVRAN-UHFFFAOYSA-N
Smiles Brc1ccc(cc1)C1CCCCC1
InChI
InChI=1S/C12H15Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Br1
Molecular Weight 238.04
AlogP 4.5
Number of Rotational Bond 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 25109-28-8
NORMAN SUSDAT
FDA SRS R66NHB86A6
PubChem 90718
ChemSpider 81906.0