Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HD24FY2J31

Structure

InChI Key RPCKKUFLSMORHB-UHFFFAOYSA-N
Smiles COc1cc(cc(Cl)n1)C(Cl)(Cl)Cl
InChI
InChI=1S/C7H5Cl4NO/c1-13-6-3-4(7(9,10)11)2-5(8)12-6/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl4N1O1
Molecular Weight 258.91
AlogP 3.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 22.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7159-34-4
NORMAN SUSDAT
FDA SRS HD24FY2J31