Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20991880

Structure

InChI Key KCHWJFVEFMTLFE-UHFFFAOYSA-N
Smiles N#CCC(=O)C=1C(Cl)=CC=CC1Cl
InChI
InChI=1/C9H5Cl2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5Cl2NO
Molecular Weight 212.97
AlogP 3.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.86
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 71463-50-8
NORMAN SUSDAT
PubChem 3018140