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

Structure

InChI Key AWLIVPBWHCIJTK-UHFFFAOYSA-L
Smiles Cl[Zr](Cl)(C1=CCC=C1)C2=CCC=C2
InChI
InChI=1/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1-2,5H,3H2;2*1H;/q;;;;+2/p-2/rC10H10Cl2Zr/c11-13(12,9-5-1-2-6-9)10-7-3-4-8-10/h1,3,5-8H,2,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Cl2Zr
Molecular Weight 289.92
AlogP 4.14
Number of Rotational Bond 2.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1291-32-3
NORMAN SUSDAT