Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BU4WU6CS2B
EPA CompTox DTXSID70202094

Structure

InChI Key NBTVRDMLLMEWOF-UHFFFAOYSA-N
Smiles CCCCN(CCCl)c1ccccc1
InChI
InChI=1S/C12H18ClN/c1-2-3-10-14(11-9-13)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18Cl1N1
Molecular Weight 211.11
AlogP 3.53
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 3.24
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 53817-39-3
NORMAN SUSDAT
FDA SRS BU4WU6CS2B
PubChem 104615
ChemSpider 94448.0