Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q9C9PFG66G
EPA CompTox DTXSID3068330

Structure

InChI Key WUDOEWHXJCBYJH-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(cc1O)S(=O)(=O)N
InChI
InChI=1S/C6H7ClN2O3S/c7-3-1-4(8)5(10)2-6(3)13(9,11)12/h1-2,10H,8H2,(H2,9,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Cl1N2O3S1
Molecular Weight 221.99
AlogP 0.28
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 106.41
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 41606-65-9
NORMAN SUSDAT
FDA SRS Q9C9PFG66G
PubChem 170541
ChemSpider 149103.0