Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WL86YD76N6
EPA CompTox DTXSID4058948

Structure

InChI Key OPHQOIGEOHXOGX-UHFFFAOYSA-N
Smiles COc1cc(C=O)cc(OC)c1OC
InChI
InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.07
AlogP 1.52
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 44.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 86-81-7
NORMAN SUSDAT
FDA SRS WL86YD76N6
PubChem 6858
ChemSpider 6597.0