Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2TU9RNB7TN
EPA CompTox DTXSID5066667

Structure

InChI Key HVVQSKCGHAPHMV-UHFFFAOYSA-N
Smiles BrCCCCCCC#N
InChI
InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12Br1N1
Molecular Weight 189.02
AlogP 2.86
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 23.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 20965-27-9
NORMAN SUSDAT
FDA SRS 2TU9RNB7TN
PubChem 88737
ChemSpider 80070.0