Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00170111

Structure

InChI Key XHDJYQWGFIBCEP-UHFFFAOYSA-N
Smiles Clc1cc2c(NC(=O)C2=O)cc1
InChI
InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Cl1N1O2
Molecular Weight 180.99
AlogP 1.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.17
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 17630-76-1
NORMAN SUSDAT
PubChem 87203
ChemSpider 78664.0