Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 858YGI5PIT
EPA CompTox DTXSID7022704

Structure

InChI Key HQIRNZOQPUAHHV-UHFFFAOYSA-N
Smiles Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1
InChI
InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22Cl1N1O2
Molecular Weight 271.13
AlogP 2.78
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 41.49
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 14556-46-8
NORMAN SUSDAT
FDA SRS 858YGI5PIT
PubChem 2475
ChemSpider 2381.0