Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8LT7VF8E4T
EPA CompTox DTXSID70177076

Structure

InChI Key AXWRVQCZOCJLFC-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Oc2c(Cl)cccc2)ccc(Cl)c1
InChI
InChI=1S/C12H7Cl2NO3/c13-8-5-6-12(10(7-8)15(16)17)18-11-4-2-1-3-9(11)14/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Cl2N1O3
Molecular Weight 282.98
AlogP 4.69
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 52.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 22544-02-1
NORMAN SUSDAT
FDA SRS 8LT7VF8E4T
PubChem 89750
ChemSpider 81008.0