Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10166702

Structure

InChI Key JJJSFAGPWHEUBT-UHFFFAOYSA-N
Smiles COC(=O)Cc1cc(OC)c(O)cc1
InChI
InChI=1S/C10H12O4/c1-13-9-5-7(3-4-8(9)11)6-10(12)14-2/h3-5,11H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.07
AlogP 1.12
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 15964-80-4
NORMAN SUSDAT
PubChem 85214
ChemSpider 76849.0