(1R,2R,8R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-en-5-one

• ChemBase ID: 127250
• Molecular Formular: C9H6Cl6O3S
• Molecular Mass: 406.92514
• Monoisotopic Mass: 403.81688113
• SMILES: ClC1(Cl)[C@]2(Cl)C(=C(Cl)[C@@]1(Cl)[C@H]1COS(=O)OC[C@H]21)Cl
• Canonical SMILES: O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4-,7-,8+,19?/m0/s1
• InChIKey: RDYMFSUJUZBWLH-SVWSLYAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,8R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ^4-thiatricyclo[7.2.1.0^2,^8]dodec-10-en-5-one
• IUPAC Traditional name: endosulfan
• Synonyms: Benzoepin; Endocen; Parrysulfan; Phasen; Thiodan; Thionex; Endosulfan

Database IDs

• CAS Number: 115-29-7
• PubChem SID: 162221571
• PubChem CID: 12309462
• Chemspider ID: 21117730
• KEGG ID: C11090
• Unique Ingredient Identifier: QY5Y9R7G0E
• Wikipedia Title: Endosulfan

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.599126
• LogD (pH = 7.4): 2.599126
• Log P: 2.599126
• Molar Refractivity: 76.9761 cm^3
• Polarizability: 31.540304 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.33 mg/L in water
• Melting Point: 70 - 100°C
• Density: 1.745 g/cm3

Safety Information

• Risk Statements: R24/25 R36 R50/53
• Safety Statements: R
• Main Hazard: T, Xi, N
• NFPA704:
  

  1

  2

  0