Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5069465

Structure

InChI Key XATSRGCAHHALNI-UHFFFAOYSA-N
Smiles CCn1/c(=C/c2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])/ccc2c1cccc2
InChI
InChI=1S/C18H15N3O4/c1-2-19-15(9-7-13-5-3-4-6-17(13)19)11-14-8-10-16(20(22)23)12-18(14)21(24)25/h3-12H,2H2,1H3/b15-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15N3O4
Molecular Weight 337.11
AlogP 4.4
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 89.52
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 61354-93-6
NORMAN SUSDAT
PubChem 108549
ChemSpider 97604.0