Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00995684

Structure

InChI Key PNFCKPDFDXAHTA-UHFFFAOYSA-N
Smiles O=C(OC(CC=1C=CC=CC1)CC(C)C)C
InChI
InChI=1/C14H20O2/c1-11(2)9-14(16-12(3)15)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2
Molecular Weight 220.15
AlogP 3.21
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 74203-96-6
NORMAN SUSDAT
PubChem 16205306