Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F3196UEB9Q
EPA CompTox DTXSID0041513

Structure

InChI Key DPJVRASYWYOFSJ-UHFFFAOYSA-N
Smiles [O-][n+]1ccc(Cl)cc1
InChI
InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl1N1O1
Molecular Weight 129.0
AlogP 0.97
Hydrogen Bond Acceptor 1.0
Polar Surface Area 26.94
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1121-76-2
NORMAN SUSDAT
FDA SRS F3196UEB9Q
PubChem 70724
ChemSpider 2400.0