(1R,2S,3r,4R,5S,6r)-1,2,3,4,5,6-hexachlorocyclohexane

• ChemBase ID: 130280
• Molecular Formular: C6H6Cl6
• Molecular Mass: 290.82984
• Monoisotopic Mass: 287.86006627
• SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
• Canonical SMILES: Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]([C@@H]([C@H]1Cl)Cl)Cl
• InChI: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+
• InChIKey: JLYXXMFPNIAWKQ-GNIYUCBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3r,4R,5S,6r)-1,2,3,4,5,6-hexachlorocyclohexane; (1R,2R,3S,4R,5r,6S)-1,2,3,4,5,6-hexachlorocyclohexane
• IUPAC Traditional name: HEXA; (1R,2R,3S,4R,5r,6S)-1,2,3,4,5,6-hexachlorocyclohexane
• Synonyms: Lindane; Lindane; γ-BHC; γ-BHC; 1α,2α,3β,4α,5α,6β-Hexachlorocyclohexane; Lindane; 林丹; γ-六六六; 1α,2α,3β,4α,5α,6β-六氯环己烷; 林丹

Database IDs

• CAS Number: 58-89-9
• EC Number: 200-401-2
• MDL Number: MFCD00135947
• Beilstein Number: 1907337
• PubChem SID: 24872567; 24899281; 24867924; 24869073; 162224559; 24853974
• PubChem CID: 727
• CHEBI ID: 32888
• ATC CODE: P03AB02; QS02QA01; QP53AB02
• CHEMBL: 15891
• Chemspider ID: 10481896
• DrugBank ID: DB00431
• KEGG ID: C07075
• Unique Ingredient Identifier: 59NEE7PCAB
• Wikipedia Title: Lindane
• Medline Plus: a682651

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.3455415
• LogD (pH = 7.4): 4.3455415
• Log P: 4.3455415
• Molar Refractivity: 54.081 cm^3
• Polarizability: 22.464584 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)

Safety Information

• RTECS: GV4900000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 20/21-25-48/22-50/53-64
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312 + H332-H362-H373-H410; H301-H312-H332-H362-H373-H410
• GHS Precautionary statements: P263-P273-P280-P301 + P310-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Pharmacology Properties

• Admin Routes: Topical
• Half Life: 18 hours
• Metabolism: Hepatic cytochrome P-450 oxygenase system
• Protein Bound: 91%
• Legal Status: Production and agricultural use is banned the 169 countries that parties to the Stockholm Convention, but pharmaceutical use is allowed until 2015.
• Pregnancy Category: C
• Gene Information: mouse ... Esr1(13982)rat ... Ar(24208)

Product Information

• Purity: 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg; ampule of 250 mg; ampule of 500 mg
• Empirical Formula (Hill Notation): C6H6Cl6

DETAILS

Sigma Aldrich - 233390

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 45548

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH