Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067466

Structure

InChI Key AGNWOVTXIOJMKI-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C
InChI
InChI=1S/C22H26N4O8S/c1-15-13-18(25(9-11-33-16(2)27)10-12-34-17(3)28)5-7-20(15)23-24-21-8-6-19(26(29)30)14-22(21)35(4,31)32/h5-8,13-14H,9-12H2,1-4H3/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N4O8S1
Molecular Weight 506.15
AlogP 3.65
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 11.0
Polar Surface Area 157.84
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 29426-52-6
NORMAN SUSDAT
PubChem 122374
ChemSpider 109111.0