Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N78AH78WRV
EPA CompTox DTXSID60168751

Structure

InChI Key VKWCOHVAHQOJGU-UHFFFAOYSA-N
Smiles Clc1c(Cl)c(=O)n(nc1)c1ccccc1
InChI
InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6Cl2N2O1
Molecular Weight 239.99
AlogP 2.54
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 34.89
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1698-53-9
NORMAN SUSDAT
FDA SRS N78AH78WRV
PubChem 72813
ChemSpider 61736.0