Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40945168

Structure

InChI Key ZFKZNKMNPKUCKM-UHFFFAOYSA-N
Smiles O=C(OC(C)(C)C1CC2C=CC1C2)C
InChI
InChI=1/C12H18O2/c1-8(13)14-12(2,3)11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 2.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 22497-09-2
NORMAN SUSDAT
PubChem 90792