Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070627

Structure

InChI Key YNIKZBLWNYWZRB-UHFFFAOYSA-N
Smiles COC(=O)c1ccc2c(c1)c(=O)oc1c2cccc1C(=O)OC
InChI
InChI=1S/C17H12O6/c1-21-15(18)9-6-7-10-11-4-3-5-12(16(19)22-2)14(11)23-17(20)13(10)8-9/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12O6
Molecular Weight 312.06
AlogP 2.52
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 82.81
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 67801-59-6
NORMAN SUSDAT
PubChem 105661
ChemSpider 95246.0