Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7071448

Structure

InChI Key MLEABORKMIGILK-UHFFFAOYSA-N
Smiles Cc1cc(Cl)c(c(N)c1Cl)S(=O)(=O)O
InChI
InChI=1S/C7H7Cl2NO3S/c1-3-2-4(8)7(14(11,12)13)6(10)5(3)9/h2H,10H2,1H3,(H,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl2N1O3S1
Molecular Weight 254.95
AlogP 2.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.39
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68368-37-6
NORMAN SUSDAT
PubChem 110077
ChemSpider 98856.0