Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7Z6N6926QC
EPA CompTox DTXSID30177375

Structure

InChI Key FXBITRHTKQZLRX-UHFFFAOYSA-N
Smiles ClCCCCCCC#N
InChI
InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12Cl1N1
Molecular Weight 145.07
AlogP 2.7
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 22819-91-6
NORMAN SUSDAT
FDA SRS 7Z6N6926QC
PubChem 89854
ChemSpider 81107.0