Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3UJ5FB5WT5
EPA CompTox DTXSID80145600

Structure

InChI Key HISHUMDTGXICEZ-UHFFFAOYSA-N
Smiles COc1cc(c(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O3
Molecular Weight 187.0
AlogP 2.26
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 52.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 10298-80-3
NORMAN SUSDAT
FDA SRS 3UJ5FB5WT5
PubChem 25140
ChemSpider 23485.0