Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 67HZ41U710
EPA CompTox DTXSID40148490

Structure

InChI Key XOPOEBVTQYAOSV-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1cc(O)c(O)c(O)c1
InChI
InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O5
Molecular Weight 226.08
AlogP 1.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 86.99
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1083-41-6
NORMAN SUSDAT
FDA SRS 67HZ41U710
PubChem 14128
ChemSpider 13505.0