Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072906

Structure

InChI Key USUVZXVXRBAIEE-UHFFFAOYSA-N
Smiles C=COCCOc1ccc(OCCOC=C)cc1
InChI
InChI=1S/C14H18O4/c1-3-15-9-11-17-13-5-7-14(8-6-13)18-12-10-16-4-2/h3-8H,1-2,9-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O4
Molecular Weight 250.12
AlogP 2.76
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 36.92
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84563-49-5
NORMAN SUSDAT
PubChem 3086189
ChemSpider 2342876.0