Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20239875

Structure

InChI Key KZOVKESZCFEXNY-UHFFFAOYSA-N
Smiles CC1(C)CCc2c(O)ccc(Cl)c12
InChI
InChI=1S/C11H13ClO/c1-11(2)6-5-7-9(13)4-3-8(12)10(7)11/h3-4,13H,5-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1O1
Molecular Weight 196.07
AlogP 3.27
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 93904-65-5
NORMAN SUSDAT
PubChem 3022861
ChemSpider 2289254.0