Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QFP1LSC7TK
EPA CompTox DTXSID0062058

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O5
Molecular Weight 226.08
AlogP 1.5
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 53.99
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1916-07-0
NORMAN SUSDAT
FDA SRS QFP1LSC7TK
PubChem 15956
ChemSpider 15161.0