Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60965449

Structure

InChI Key APJQZXPTPACCNB-UHFFFAOYSA-N
Smiles O=C(OC1C=CC2C3C=CC(C3)C12)C(=C)C
InChI
InChI=1/C14H16O2/c1-8(2)14(15)16-12-6-5-11-9-3-4-10(7-9)13(11)12/h3-6,9-13H,1,7H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16O2
Molecular Weight 216.12
AlogP 2.48
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 51178-59-7
NORMAN SUSDAT
PubChem 21150942