Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4750596FET
EPA CompTox DTXSID40205991

Structure

InChI Key VCYRBORHWHUNIK-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc2Nc3ccc(cc3S(=O)c2c1)[N+](=O)[O-]
InChI
InChI=1S/C12H7N3O5S/c16-14(17)7-1-3-9-11(5-7)21(20)12-6-8(15(18)19)2-4-10(12)13-9/h1-6,13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7N3O5S1
Molecular Weight 305.01
AlogP 2.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 115.38
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 574-81-2
NORMAN SUSDAT
FDA SRS 4750596FET
PubChem 3420028
ChemSpider 2663697.0