Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2073647

Structure

InChI Key VJQINSVXSJNRLA-UHFFFAOYSA-N
Smiles COC(=O)c1sccc1S(=O)(=O)N=C=O
InChI
InChI=1S/C7H5NO5S2/c1-13-7(10)6-5(2-3-14-6)15(11,12)8-4-9/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O5S2
Molecular Weight 246.96
AlogP 0.56
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 89.87
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 79277-18-2
NORMAN SUSDAT
PubChem 157296
ChemSpider 138434.0