Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8BK92QRM9Q
EPA CompTox DTXSID30182545

Structure

InChI Key SUFHOFZQYXKUCA-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC(=O)C)C(=O)C
InChI
InChI=1S/C12H14O5/c1-7(13)9-5-10(15-3)12(17-8(2)14)11(6-9)16-4/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O5
Molecular Weight 238.08
AlogP 1.83
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 61.83
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 28294-47-5
NORMAN SUSDAT
FDA SRS 8BK92QRM9Q
PubChem 3015410
ChemSpider 2283558.0