Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90188482

Structure

InChI Key QKEINBRESMAQCQ-UHFFFAOYSA-N
Smiles CC(C)Oc1c(Cl)cc(CC#N)cc1
InChI
InChI=1S/C11H12ClNO/c1-8(2)14-11-4-3-9(5-6-13)7-10(11)12/h3-4,7-8H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12Cl1N1O1
Molecular Weight 209.06
AlogP 3.19
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 33.02
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 34926-25-5
NORMAN SUSDAT
PubChem 3015726
ChemSpider 2283805.0