Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JI094VG3JB
EPA CompTox DTXSID6051356

Structure

InChI Key VFQHMVHBTUURKJ-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc2OCC(=O)COc2c1
InChI
InChI=1S/C13H16O3/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(14)7-15-11/h4-6H,7-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O3
Molecular Weight 220.11
AlogP 2.32
Hydrogen Bond Acceptor 3.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 195251-91-3
NORMAN SUSDAT
FDA SRS JI094VG3JB
PubChem 16723825
ChemSpider 11352521.0