Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7MM8H48CF7
EPA CompTox DTXSID90170064

Structure

InChI Key AQCYSHAXKXQEFZ-UHFFFAOYSA-N
Smiles Cc1cc(Cl)cc(c1O)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O3
Molecular Weight 187.0
AlogP 2.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1760-71-0
NORMAN SUSDAT
FDA SRS 7MM8H48CF7
PubChem 74478
ChemSpider 67064.0