Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8073390

Structure

InChI Key SSOVHFPWMPUQOS-UHFFFAOYSA-N
Smiles O=S(=O)(OCC#N)c1ccccc1
InChI
InChI=1S/C8H7NO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O3S1
Molecular Weight 197.01
AlogP 0.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 67.16
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 10531-13-2
NORMAN SUSDAT
PubChem 82705
ChemSpider 74635.0