Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20192077

Structure

InChI Key WAYVZRALCRKXTF-UHFFFAOYSA-N
Smiles Cc1cc(C(=O)Cl)c(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO3/c1-5-2-3-7(10(12)13)6(4-5)8(9)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O3
Molecular Weight 199.0
AlogP 2.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 38818-49-4
NORMAN SUSDAT
PubChem 3016013
ChemSpider 2284033.0