Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40178797

Structure

InChI Key LXHGALLQKKIMAZ-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(=O)c(O)c(C)o1
InChI
InChI=1S/C9H10O5/c1-3-13-9(12)7-4-6(10)8(11)5(2)14-7/h4,11H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O5
Molecular Weight 198.05
AlogP 0.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 76.74
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 24056-48-2
NORMAN SUSDAT
PubChem 90353
ChemSpider 81573.0