Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3070626

Structure

InChI Key KMKSTIMFSHHDHY-UHFFFAOYSA-N
Smiles COC(=O)c1c2oc(=O)c3c(cccc3)c2c(C)cc1
InChI
InChI=1S/C16H12O4/c1-9-7-8-12(15(17)19-2)14-13(9)10-5-3-4-6-11(10)16(18)20-14/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O4
Molecular Weight 268.07
AlogP 3.04
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 56.51
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 67801-58-5
NORMAN SUSDAT
PubChem 105660
ChemSpider 95245.0