Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1NMN2MY1CW
EPA CompTox DTXSID0041775

Structure

InChI Key XQNAUQUKWRBODG-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChI
InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl3N1O3
Molecular Weight 316.94
AlogP 5.35
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 52.37
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 1836-77-7
NORMAN SUSDAT
FDA SRS 1NMN2MY1CW
PubChem 15788
ChemSpider 15011.0