Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P2E4YZ9H2Y
EPA CompTox DTXSID4061888

Structure

InChI Key WPHUUIODWRNJLO-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(cccc1)S(=O)(=O)Cl
InChI
InChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1N1O4S1
Molecular Weight 220.95
AlogP 1.52
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 77.28
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1694-92-4
NORMAN SUSDAT
FDA SRS P2E4YZ9H2Y
PubChem 15540
ChemSpider 14784.0