Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60239834

Structure

InChI Key FTHYZVZUNYOUGQ-UHFFFAOYSA-N
Smiles CC1(C)CC(C)(C)c2c(Cl)c(O)c(Cl)cc12
InChI
InChI=1S/C13H16Cl2O/c1-12(2)6-13(3,4)9-7(12)5-8(14)11(16)10(9)15/h5,16H,6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16Cl2O1
Molecular Weight 258.06
AlogP 4.66
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 93892-32-1
NORMAN SUSDAT
PubChem 3022769
ChemSpider 2289186.0