Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4066678

Structure

InChI Key JSMHXVURHYHQGT-UHFFFAOYSA-N
Smiles Cc1ccc(COC(=O)c2ccc(C)cc2)cc1
InChI
InChI=1S/C16H16O2/c1-12-3-7-14(8-4-12)11-18-16(17)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O2
Molecular Weight 240.12
AlogP 3.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 21086-87-3
NORMAN SUSDAT
PubChem 88787
ChemSpider 80117.0