Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30181270

Structure

InChI Key PJPCSHBTNKBEBS-UHFFFAOYSA-N
Smiles COC(=O)CSc1c(cc(cc1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C11H11NO6S/c1-17-10(13)6-19-9-4-3-7(12(15)16)5-8(9)11(14)18-2/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O6S1
Molecular Weight 285.03
AlogP 1.65
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 95.74
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 26759-51-3
NORMAN SUSDAT
PubChem 3015316
ChemSpider 2283480.0