Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8065329

Structure

InChI Key DOSDTCPDBPRFHQ-UHFFFAOYSA-N
Smiles COC(=O)c1cc(cc(O)c1)C(=O)OC
InChI
InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/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 13036-02-7
NORMAN SUSDAT
PubChem 83065
ChemSpider 74937.0