1,2,3,4,5,5,6,7,9,10,10-undecachloropentacyclo[5.3.0.02,6.03,9.04,8]decane

• ChemBase ID: 176692
• Molecular Formular: C10HCl11
• Molecular Mass: 511.09794
• Monoisotopic Mass: 505.66520451
• SMILES: C12(C3(C4(C1(C(C1(C4(C(C21)(C3(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H
• InChIKey: KFDNXHKRTQRVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,5,6,7,9,10,10-undecachloropentacyclo[5.3.0.0^2,^6.0^3,^9.0^4,^8]decane
• IUPAC Traditional name: photomirex
• Synonyms: 1,1a,2,2,3,3a,4,5,5,5a,5b-Undecachlorooctahydro-1,3,4-metheno-1H-cyclobuta[cd]pentalene; 8-Hydromirex; 8-Monohydromirex; Photomirex (~90%)

Database IDs

• CAS Number: 39801-14-4
• PubChem SID: 164232602
• PubChem CID: 91632

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.03886
• LogD (pH = 7.4): 7.03886
• Log P: 7.03886
• Molar Refractivity: 88.0131 cm^3
• Polarizability: 36.73459 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P376500

A toxic metabolite of Mirex (M364970). A photodegradaton product of the insecticide Mirex, is an environmental contaminant that has been identified in Great Lakes fish, soil, and human adipose tissue.

REFERENCES

• Hendrickson, C., et al.: J. Agric. Food Chem., 24, 241 (1976)
• Mehendale, H., et al.: Drug Metab. Dispos., 7, 28 (1976)
• Curtis, L., et al.: Toxicol. Appl. Pharmacol., 61, 429 (1976)