Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 50T4JF2H1K
EPA CompTox DTXSID3058872

Structure

InChI Key TUZZWPYZPHNFJY-UHFFFAOYSA-N
Smiles Oc1ccc(Cl)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C14H7ClO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7Cl1O3
Molecular Weight 258.01
AlogP 2.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 54.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 82-42-8
NORMAN SUSDAT
FDA SRS 50T4JF2H1K
PubChem 66510
ChemSpider 59881.0