Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00921342

Structure

InChI Key YNZYUHPFNYBBFF-UHFFFAOYSA-N
Smiles COC(=O)C(C)c1ccc(CC(C)C)cc1
InChI
InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2
Molecular Weight 220.15
AlogP 3.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 61566-34-5
NORMAN SUSDAT
PubChem 109101
ChemSpider 98108.0