Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PB71YVH5F2
EPA CompTox DTXSID1057747

Structure

InChI Key IZQGELJKDARDMZ-UHFFFAOYSA-N
Smiles Cc1c(C(=O)Cl)c(no1)c1c(Cl)cccc1Cl
InChI
InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H6Cl3N1O2
Molecular Weight 288.95
AlogP 4.34
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.1
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 4462-55-9
NORMAN SUSDAT
FDA SRS PB71YVH5F2
PubChem 78212
ChemSpider 70588.0