Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30884754

Structure

InChI Key HCHUIWDKAUWPJE-UHFFFAOYSA-N
Smiles N#CCCC(Br)C
InChI
InChI=1/C5H8BrN/c1-5(6)3-2-4-7/h5H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8BrN
Molecular Weight 160.98
AlogP 2.07
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 14470-12-3
NORMAN SUSDAT
PubChem 85740