Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00866805

Structure

InChI Key SWOPLXXJAVYFPY-UHFFFAOYSA-N
Smiles O1CC=C(C)CC1C=2C=CC=CC2
InChI
InChI=1/C12H14O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O
Molecular Weight 174.1
AlogP 3.09
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 60335-71-9
NORMAN SUSDAT
PubChem 108443