Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40963549

Structure

InChI Key DCQSJWISXFTJAP-UHFFFAOYSA-N
Smiles O=C(OCCC(C=1C=CC=CC1)C)C
InChI
InChI=1/C12H16O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.74
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 46319-71-5
NORMAN SUSDAT
PubChem 3016455