Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6BTQ2OHW47
EPA CompTox DTXSID80199108

Structure

InChI Key ACEYAMOAGUDVAQ-UHFFFAOYSA-N
Smiles CCC(Br)(CC)C(=O)N
InChI
InChI=1S/C6H12BrNO/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12Br1N1O1
Molecular Weight 193.01
AlogP 2.48
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 44.08
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 511-70-6
NORMAN SUSDAT
FDA SRS 6BTQ2OHW47
PubChem 10535
ChemSpider 10095.0