Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 655WKG5F95
EPA CompTox DTXSID4068292

Structure

InChI Key VLYBFLKIZIACQH-UHFFFAOYSA-N
Smiles COC(=O)c1c(C)oc(=O)cc1C
InChI
InChI=1S/C9H10O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4
Molecular Weight 182.06
AlogP 1.04
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 56.51
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 41264-06-6
NORMAN SUSDAT
FDA SRS 655WKG5F95
PubChem 170485
ChemSpider 149056.0