Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VJ1360YWR9
EPA CompTox DTXSID70197512

Structure

InChI Key GEUAWNMVARSYHO-UHFFFAOYSA-N
Smiles COc1c(O)c(C(=O)C)c(OC)c2c1occ2
InChI
InChI=1S/C12H12O5/c1-6(13)8-9(14)12(16-3)11-7(4-5-17-11)10(8)15-2/h4-5,14H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O5
Molecular Weight 236.07
AlogP 2.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 68.9
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 484-51-5
NORMAN SUSDAT
FDA SRS VJ1360YWR9
PubChem 68086
ChemSpider 61398.0