Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50991414

Structure

InChI Key SNCJRRZMGMKMBW-UHFFFAOYSA-N
Smiles O=C(C)CC(C=1OC(=CC1)C)C
InChI
InChI=1/C10H14O2/c1-7(6-8(2)11)10-5-4-9(3)12-10/h4-5,7H,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O2
Molecular Weight 166.1
AlogP 2.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 30.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 71097-53-5
NORMAN SUSDAT
PubChem 3018073