Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70198665

Structure

InChI Key QIVCVJYFQJQEBP-UHFFFAOYSA-N
Smiles Cc1cc(N)cc(c1C)S(=O)(=O)O
InChI
InChI=1S/C8H11NO3S/c1-5-3-7(9)4-8(6(5)2)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O3S1
Molecular Weight 201.05
AlogP 1.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.39
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 50619-00-6
NORMAN SUSDAT
PubChem 3684835
ChemSpider 2917255.0