Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F4ZCW2E9FU
EPA CompTox DTXSID7073985

Structure

InChI Key NMHJIYQWKWHDSX-UHFFFAOYSA-N
Smiles NC(=O)c1c(Cl)ccc(Cl)c1
InChI
InChI=1S/C7H5Cl2NO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2N1O1
Molecular Weight 188.97
AlogP 2.88
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 44.08
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5980-26-7
NORMAN SUSDAT
FDA SRS F4ZCW2E9FU
PubChem 22290
ChemSpider 20923.0