Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9RBB2G1GQB
EPA CompTox DTXSID6075431

Structure

InChI Key WPWWKBNOXTZDQJ-UHFFFAOYSA-N
Smiles Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
InChI
InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8O4
Molecular Weight 240.04
AlogP 1.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 74.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 518-83-2
NORMAN SUSDAT
FDA SRS 9RBB2G1GQB
PubChem 196978
ChemSpider 170598.0