(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

• ChemBase ID: 127001
• Molecular Formular: C12H8Cl6O
• Molecular Mass: 380.90932
• Monoisotopic Mass: 377.87063096
• SMILES: ClC1(Cl)[C@]2(Cl)C(=C(Cl)[C@@]1(Cl)[C@H]1[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@H]21)Cl
• Canonical SMILES: ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2O1)(Cl)Cl)Cl
• InChI: InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-
• InChIKey: DFBKLUNHFCTMDC-PICURKEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1^3,^6.0^2,^7.0^9,^1^1]tridec-4-ene
• IUPAC Traditional name: dieldrin
• Synonyms: Dieldrin; Dieldrin

Database IDs

• CAS Number: 60-57-1
• PubChem SID: 162221324
• PubChem CID: 969491
• CHEBI ID: 34696
• CHEMBL: 481118
• Chemspider ID: 10292746
• KEGG ID: C13718
• Wikipedia Title: Dieldrin

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9471772
• LogD (pH = 7.4): 3.9471772
• Log P: 3.9471772
• Molar Refractivity: 78.0071 cm^3
• Polarizability: 31.065493 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176–177 °C
• Boiling Point: 385 °C
• Density: 1.75 g/cm3