Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1B7DYF9G1Z
EPA CompTox DTXSID60178754

Structure

InChI Key WYSRTEVFLQJJDN-UHFFFAOYSA-N
Smiles [O-][n+]1ccccc1Cl
InChI
InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/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 2402-95-1
NORMAN SUSDAT
FDA SRS 1B7DYF9G1Z
PubChem 75465
ChemSpider 71103.0