Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AH0CU8672K
EPA CompTox DTXSID5026205

Structure

InChI Key HHLCSFGOTLUREE-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1
InChI
InChI=1S/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H2Cl3N1O2
Molecular Weight 224.92
AlogP 3.56
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 20098-48-0
NORMAN SUSDAT
FDA SRS AH0CU8672K
PubChem 88365
ChemSpider 79719.0