Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N8G9NH6C28
EPA CompTox DTXSID10177959

Structure

InChI Key RAQLQVDNIKWBRL-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc2c(cc1)C(=O)OC2
InChI
InChI=1S/C11H10O4/c1-2-14-10(12)7-3-4-9-8(5-7)6-15-11(9)13/h3-5H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10O4
Molecular Weight 206.06
AlogP 1.53
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 23405-31-4
NORMAN SUSDAT
FDA SRS N8G9NH6C28
PubChem 90088
ChemSpider 81328.0