Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C5DTQ2CL5H
EPA CompTox DTXSID70195396

Structure

InChI Key PKUFNWPSFCOSLU-UHFFFAOYSA-N
Smiles Clc1cc(=O)[nH]c(=O)[nH]1
InChI
InChI=1S/C4H3ClN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Cl1N2O2
Molecular Weight 145.99
AlogP 0.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 66.24
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4270-27-3
NORMAN SUSDAT
FDA SRS C5DTQ2CL5H
PubChem 73272
ChemSpider 13909.0