Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9PGC28AD3Q
EPA CompTox DTXSID00194019

Structure

InChI Key SEZPICVFXSJZBS-UHFFFAOYSA-N
Smiles CCOC(=O)CC(=O)COc1ccccc1
InChI
InChI=1S/C12H14O4/c1-2-15-12(14)8-10(13)9-16-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O4
Molecular Weight 222.09
AlogP 1.59
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 41051-18-7
NORMAN SUSDAT
FDA SRS 9PGC28AD3Q
PubChem 3016246
ChemSpider 2284225.0