Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WXG8D4R582
EPA CompTox DTXSID20214405

Structure

InChI Key VTCDZPUMZAZMSB-UHFFFAOYSA-N
Smiles COc1cc(O)cc(OC)c1OC
InChI
InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O4
Molecular Weight 184.07
AlogP 1.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 47.92
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 642-71-7
NORMAN SUSDAT
FDA SRS WXG8D4R582
PubChem 69505
ChemSpider 62711.0