Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50948281

Structure

InChI Key JXFFIJCCFUQFQC-UHFFFAOYSA-N
Smiles O=C(C=1C=CC=CC1)C(=O)C2=CC=CC(=C2)C(=O)C(=O)C=3C=CC=CC3
InChI
InChI=1/C22H14O4/c23-19(15-8-3-1-4-9-15)21(25)17-12-7-13-18(14-17)22(26)20(24)16-10-5-2-6-11-16/h1-14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H14O4
Molecular Weight 342.09
AlogP 3.82
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 68.28
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 25424-26-4
NORMAN SUSDAT
PubChem 100828