Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40874767

Structure

InChI Key HLUCICHZHWJHLL-UHFFFAOYSA-N
Smiles O=C1C=C2C(C=C1O)=C3C=4C=CC(O)=C(O)C4OCC3(O)C2
InChI
InChI=1/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O6
Molecular Weight 300.06
AlogP 1.33
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Polar Surface Area 107.22
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 475-25-2
NORMAN SUSDAT