Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R7LXB7YNM5
EPA CompTox DTXSID80192078

Structure

InChI Key IWLGXPWQZDOMSB-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Cl)ccc(c1)C(=O)Cl
InChI
InChI=1S/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl2N1O3
Molecular Weight 218.95
AlogP 2.63
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 38818-50-7
NORMAN SUSDAT
FDA SRS R7LXB7YNM5
PubChem 123477
ChemSpider 110073.0