Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2A2BR75B36
EPA CompTox DTXSID40863777

Structure

InChI Key OXZSUQJHKQOGOK-UHFFFAOYSA-N
Smiles O=C(OC1=CC(=CC=C1C)C(C)C)C
InChI
InChI=1/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 3.04
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 6380-28-5
NORMAN SUSDAT
FDA SRS 2A2BR75B36
PubChem 80792