Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NC7AQ37SLT
EPA CompTox DTXSID10185357

Structure

InChI Key OELFHUHQZUESIQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Cl)ccc(c1)C(=O)c1cccs1
InChI
InChI=1S/C11H6ClNO3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H6Cl1N1O3S1
Molecular Weight 266.98
AlogP 3.54
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 31431-18-2
NORMAN SUSDAT
FDA SRS NC7AQ37SLT
PubChem 4206943
ChemSpider 2283683.0