Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q9EZE98DK4
EPA CompTox DTXSID50175838

Structure

InChI Key YXUIOVUOFQKWDM-UHFFFAOYSA-N
Smiles COC(=O)c1cc(OC)cc(OC)c1
InChI
InChI=1S/C10H12O4/c1-12-8-4-7(10(11)14-3)5-9(6-8)13-2/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.07
AlogP 1.49
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 44.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2150-37-0
NORMAN SUSDAT
FDA SRS Q9EZE98DK4
PubChem 75074
ChemSpider 119976.0