Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WP9P28GYV2
EPA CompTox DTXSID70174803

Structure

InChI Key XIYABENEBOSULF-UHFFFAOYSA-N
Smiles NC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H4ClN3O5/c8-6-4(10(13)14)1-3(7(9)12)2-5(6)11(15)16/h1-2H,(H2,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N3O5
Molecular Weight 244.98
AlogP 2.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 130.36
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 20731-63-9
NORMAN SUSDAT
FDA SRS WP9P28GYV2
PubChem 88673
ChemSpider 80010.0