Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SVY2LTV7GJ
EPA CompTox DTXSID4064426

Structure

InChI Key ABEUJUYEUCCZQF-UHFFFAOYSA-N
Smiles COc1c(ccc(Cl)c1)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)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 6627-53-8
NORMAN SUSDAT
FDA SRS SVY2LTV7GJ
PubChem 81110
ChemSpider 73177.0