Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30179778

Structure

InChI Key OLEFNFXYGGTROA-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(o1)C(=O)Cl
InChI
InChI=1S/C5H2ClNO4/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H2Cl1N1O4
Molecular Weight 174.97
AlogP 1.57
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 73.35
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 25084-14-4
NORMAN SUSDAT
PubChem 90711
ChemSpider 81899.0