Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QAX5Y35ZPW
EPA CompTox DTXSID9025740

Structure

InChI Key NXTNASSYJUXJDV-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(c1)C(=O)Cl
InChI
InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1O3
Molecular Weight 184.99
AlogP 1.97
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 121-90-4
NORMAN SUSDAT
FDA SRS QAX5Y35ZPW
PubChem 8495
ChemSpider 8181.0