Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80239876

Structure

InChI Key CVXVMAKCTVIFGM-UHFFFAOYSA-N
Smiles COc1c2CCC(C)(C)c2c(O)cc1
InChI
InChI=1S/C12H16O2/c1-12(2)7-6-8-10(14-3)5-4-9(13)11(8)12/h4-5,13H,6-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 93904-66-6
NORMAN SUSDAT
PubChem 3022862
ChemSpider 2289255.0