Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 394Q7R913H
EPA CompTox DTXSID2059647

Structure

InChI Key XEGBVDXTOVJCSJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChI
InChI=1S/C12H7Cl2NO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(14)7-11(12)15(16)17/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 135-12-6
NORMAN SUSDAT
FDA SRS 394Q7R913H
PubChem 8659
ChemSpider 8337.0