Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T2AX3BGU9Z
EPA CompTox DTXSID9064421

Structure

InChI Key PHOSWLARCIBBJZ-UHFFFAOYSA-N
Smiles BrCCCCCC#N
InChI
InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10Br1N1
Molecular Weight 175.0
AlogP 2.47
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.79
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 6621-59-6
NORMAN SUSDAT
FDA SRS T2AX3BGU9Z
PubChem 81093
ChemSpider 68578.0