Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NPF2MDR3G2
EPA CompTox DTXSID7064314

Structure

InChI Key QCSZITHNACKGTF-UHFFFAOYSA-N
Smiles COc1cccc2c1C(=O)c1c(cccc1OC)C2=O
InChI
InChI=1S/C16H12O4/c1-19-11-7-3-5-9-13(11)16(18)14-10(15(9)17)6-4-8-12(14)20-2/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O4
Molecular Weight 268.07
AlogP 2.48
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 6407-55-2
NORMAN SUSDAT
FDA SRS NPF2MDR3G2
PubChem 80827
ChemSpider 72979.0