Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90887180

Structure

InChI Key BYGAPGDXGHDYGP-XBXARRHUSA-N
Smiles CCC/C=C/COC(=O)Cc1ccccc1
InChI
InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h4-10H,2-3,11-12H2,1H3/b8-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O2
Molecular Weight 218.13
AlogP 3.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68133-78-8
NORMAN SUSDAT
PubChem 5368236
ChemSpider 4519599.0