Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 845J3299E1
EPA CompTox DTXSID80208946

Structure

InChI Key AHKDJQYHVWSRLT-UHFFFAOYSA-N
Smiles Oc1c(O)c(O)c2C(=O)c3c(cccc3)C(=O)c2c1
InChI
InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8O5
Molecular Weight 256.04
AlogP 1.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 94.83
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 602-64-2
NORMAN SUSDAT
FDA SRS 845J3299E1
PubChem 11768
ChemSpider 11275.0