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

Structure

InChI Key ATNSJLDBJQDEBF-UHFFFAOYSA-N
Smiles CC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)C
InChI
InChI=1S/C15H18O5/c1-9(16)12(10(2)17)6-11-7-13(18-3)15(20-5)14(8-11)19-4/h6-8H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O5
Molecular Weight 278.12
AlogP 2.27
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 61.83
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 945558-97-4
NORMAN SUSDAT
PubChem 67772502
ChemSpider 35308432.0