Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2KH283Q0Z5
EPA CompTox DTXSID8057772

Structure

InChI Key QFGMXJOBTNZHEL-UHFFFAOYSA-N
Smiles OC(=O)Cc1cc2c(OCc3c(cccc3)C2=O)cc1
InChI
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O4
Molecular Weight 268.07
AlogP 2.44
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 55453-87-7
NORMAN SUSDAT
FDA SRS 2KH283Q0Z5
PubChem 41448
ChemSpider 37817.0