Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10983572

Structure

InChI Key QCHYMSYGCBJIQS-UHFFFAOYSA-N
Smiles OC=1C=C(C2=C(C1)C(C)(C)CC2)C
InChI
InChI=1/C12H16O/c1-8-6-9(13)7-11-10(8)4-5-12(11,2)3/h6-7,13H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O
Molecular Weight 176.12
AlogP 2.92
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 65021-27-4
NORMAN SUSDAT
PubChem 3017552