3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene

• ChemBase ID: 165509
• Molecular Formular: C17H8Cl12
• Molecular Mass: 637.68142
• Monoisotopic Mass: 631.68883242
• SMILES: C1(=C(C2(C3C(C1(C2(Cl)Cl)Cl)C1C2C(C3C1)C1(C(=C(C2(Cl)C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C17H8Cl12/c18-8-10(20)14(24)6-3-1-2(4(6)12(8,22)16(14,26)27)5-7(3)15(25)11(21)9(19)13(5,23)17(15,28)29/h2-7H,1H2
• InChIKey: WSEXCYJMFQVEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.1^3,^6.1^1^0,^1^3.0^2,^7.0^9,^1^4]heptadeca-4,11-diene
• IUPAC Traditional name: 3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.1^3,^6.1^1^0,^1^3.0^2,^7.0^9,^1^4]heptadeca-4,11-diene
• Synonyms: 1,2,3,4,5,6,7,8,12,12,13,13-Dodecachloro-1,4,4a,5,8,8a,9,9a,10,10a-decahydro-1,4:5,8:9,10-trimethanoanthracene; Dechlorane 603

Database IDs

• CAS Number: 13560-92-4
• PubChem SID: 162259642
• PubChem CID: 13595583

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.849221
• LogD (pH = 7.4): 7.849221
• Log P: 7.849221
• Molar Refractivity: 126.9804 cm^3
• Polarizability: 50.04397 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - D226205

A chlorinated polycyclic compound as antioxidant having prolonged thermal stability. Dechloranes and Mirex were accumulated in juvenile Atlantic salmon from the water and food.

REFERENCES

• Thielen, D.R.,et al.: J. Chromatog. Sci., 25, 12 (1987)