Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JKK0AO0V6M
EPA CompTox DTXSID3042186

Structure

InChI Key CLVOYFRAZKMSPF-UHFFFAOYSA-N
Smiles CCCCN(CCCC)[S](=O)(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C14H22ClNO2S/c1-3-5-11-16(12-6-4-2)19(17,18)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22Cl1N1O2S1
Molecular Weight 303.11
AlogP 3.93
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 37.38
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 127-59-3
NORMAN SUSDAT
FDA SRS JKK0AO0V6M