Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80951804

Structure

InChI Key GIQCXAYKJYPPFK-UHFFFAOYSA-N
Smiles O=C(OC)C1C(=O)C=2C=CC=CC2S(=O)(=O)N1C
InChI
InChI=1/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11NO5S
Molecular Weight 269.04
AlogP 0.04
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 80.75
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 29209-30-1
NORMAN SUSDAT
PubChem 120152