Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30887321

Structure

InChI Key FJUUBJPVVOEJMG-UHFFFAOYSA-N
Smiles O=C(OC1=CC(C)CCC1C(C)C)C
InChI
InChI=1/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-9,11H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.15
AlogP 3.14
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 68298-49-7
NORMAN SUSDAT
PubChem 109280