Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 33306K781F
EPA CompTox DTXSID3041617

Structure

InChI Key MCOQHIWZJUDQIC-UHFFFAOYSA-N
Smiles ClCC#CCOC(=O)Nc1cccc(Cl)c1
InChI
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Cl2N1O2
Molecular Weight 257.0
AlogP 3.14
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 41.82
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 101-27-9
NORMAN SUSDAT
FDA SRS 33306K781F
PubChem 7551
ChemSpider 7270.0