Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8068418

Structure

InChI Key YPNBSXJSFUWYMV-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1c(cc(s1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H19N5O8S/c1-12(24)30-9-7-21(8-10-31-13(2)25)15-5-3-14(4-6-15)19-20-18-16(22(26)27)11-17(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3/b20-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N5O8S1
Molecular Weight 465.1
AlogP 3.91
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 11.0
Polar Surface Area 166.84
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 42783-06-2
NORMAN SUSDAT
PubChem 162527
ChemSpider 142699.0