Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KE2UJU7MJJ
EPA CompTox DTXSID8066761

Structure

InChI Key PWYNJONRUFAOFG-UHFFFAOYSA-N
Smiles COc1c(cc(cc1)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO5S/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O5S1
Molecular Weight 250.97
AlogP 1.53
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 86.51
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 22117-79-9
NORMAN SUSDAT
FDA SRS KE2UJU7MJJ
PubChem 89600
ChemSpider 80869.0