Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 548PQG844S
EPA CompTox DTXSID4063822

Structure

InChI Key CLMQUEQFVUMDPC-UHFFFAOYSA-N
Smiles Nc1c(cc(Cl)cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1N3O4
Molecular Weight 216.99
AlogP 1.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 112.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5388-62-5
NORMAN SUSDAT
FDA SRS 548PQG844S
PubChem 21484
ChemSpider 20191.0