Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40201978

Structure

InChI Key PMWJZWDTSSMFEP-UHFFFAOYSA-N
Smiles CC1(C)CC(C)(C)c2c1cc(O)c(Cl)c2
InChI
InChI=1S/C13H17ClO/c1-12(2)7-13(3,4)9-6-11(15)10(14)5-8(9)12/h5-6,15H,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17Cl1O1
Molecular Weight 224.1
AlogP 4.0
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 53718-35-7
NORMAN SUSDAT
PubChem 104574
ChemSpider 94409.0