Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6US6NQJ3TQ
EPA CompTox DTXSID20193009

Structure

InChI Key KPDRDAXDDZAPHS-UHFFFAOYSA-N
Smiles COC(=O)c1c(OC)ccc(c1)C(=O)C
InChI
InChI=1S/C11H12O4/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O4
Molecular Weight 208.07
AlogP 1.68
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 39971-36-3
NORMAN SUSDAT
FDA SRS 6US6NQJ3TQ
PubChem 606426
ChemSpider 527130.0