3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

• ChemBase ID: 127252
• Molecular Formular: C12H8Cl6O
• Molecular Mass: 380.90932
• Monoisotopic Mass: 377.87063096
• SMILES: C1C2C3C(C1C1C2O1)C1(C(=C(C3(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(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
• InChIKey: DFBKLUNHFCTMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: endrin
• Synonyms: Endrin

Database IDs

• CAS Number: 72-20-8
• PubChem SID: 162221573
• PubChem CID: 3048
• Chemspider ID: 21782117
• KEGG ID: C18124
• Unique Ingredient Identifier: OB9NVE7YCL
• Wikipedia Title: Endrin

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: 200 °C (decomposes)