Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JD365X6J84
EPA CompTox DTXSID70232119

Structure

InChI Key CRBZVDLXAIFERF-UHFFFAOYSA-N
Smiles COc1cc(OC)c(C=O)c(OC)c1
InChI
InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)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 830-79-5
NORMAN SUSDAT
FDA SRS JD365X6J84
PubChem 70019
ChemSpider 63211.0