Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2CTB6ZXH23
EPA CompTox DTXSID7068714

Structure

InChI Key SJGFVFYSANQLLE-UHFFFAOYSA-N
Smiles ClNC1CCCCC1
InChI
InChI=1S/C6H12ClN/c7-8-6-4-2-1-3-5-6/h6,8H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12Cl1N1
Molecular Weight 133.07
AlogP 2.06
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.03
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 52185-81-6
NORMAN SUSDAT
FDA SRS 2CTB6ZXH23
PubChem 104113
ChemSpider 93995.0