Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MQH46LEX98
EPA CompTox DTXSID40189181

Structure

InChI Key DUEGOHNPUBPUIV-UHFFFAOYSA-N
Smiles Cc1c(ccc(c1)C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/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 35675-46-8
NORMAN SUSDAT
FDA SRS MQH46LEX98
PubChem 3015795
ChemSpider 2283861.0