Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071821

Structure

InChI Key RULGDFLFEUYACU-UHFFFAOYSA-N
Smiles CNS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1
InChI
InChI=1S/C8H8ClNO4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O4S1
Molecular Weight 248.99
AlogP 0.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 83.47
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68901-09-7
NORMAN SUSDAT
PubChem 111724
ChemSpider 100206.0