Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40952337

Structure

InChI Key IWZIHRDNGZLBRJ-UHFFFAOYSA-N
Smiles O=C(OCC)C(OC1=CC=C(C=C1)C(=O)C)(C)C
InChI
InChI=1/C14H18O4/c1-5-17-13(16)14(3,4)18-12-8-6-11(7-9-12)10(2)15/h6-9H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O4
Molecular Weight 250.12
AlogP 2.61
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 29884-24-0
NORMAN SUSDAT
PubChem 12346108