Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SW3F74AS3M
EPA CompTox DTXSID60232885

Structure

InChI Key DHDYWKZMHZPMFZ-UHFFFAOYSA-N
Smiles OC(=O)c1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1
InChI
InChI=1S/C15H7ClO4/c16-12-6-10-9(5-11(12)15(19)20)13(17)7-3-1-2-4-8(7)14(10)18/h1-6H,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H7Cl1O4
Molecular Weight 286.0
AlogP 2.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 71.44
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 84-32-2
NORMAN SUSDAT
FDA SRS SW3F74AS3M
PubChem 66529
ChemSpider 59900.0