Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZL4S2TPT2V
EPA CompTox DTXSID5063786

Structure

InChI Key CQPGDDAKTTWVDD-UHFFFAOYSA-N
Smiles BrCCCC#N
InChI
InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6Br1N1
Molecular Weight 146.97
AlogP 1.69
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 5332-06-9
NORMAN SUSDAT
FDA SRS ZL4S2TPT2V
PubChem 21412
ChemSpider 7711.0