Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7071105

Structure

InChI Key MSZSVSAHVAQWOK-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(cc(s1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H21N5O8S/c1-12-10-15(22(6-8-31-13(2)25)7-9-32-14(3)26)4-5-16(12)20-21-19-17(23(27)28)11-18(33-19)24(29)30/h4-5,10-11H,6-9H2,1-3H3/b21-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21N5O8S1
Molecular Weight 479.11
AlogP 4.22
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 11.0
Polar Surface Area 166.84
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 68110-29-2
NORMAN SUSDAT
PubChem 106619
ChemSpider 95960.0