Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R8KP9I1QJ9
EPA CompTox DTXSID20177006

Structure

InChI Key JJXVDRYFBGDXOU-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(O)cc1C(=O)OC
InChI
InChI=1S/C10H10O5/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10O5
Molecular Weight 210.05
AlogP 0.97
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 72.83
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 22479-95-4
NORMAN SUSDAT
FDA SRS R8KP9I1QJ9
PubChem 89726
ChemSpider 80985.0