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58-89-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:130280 http://www.chembase.cn/molecule-130280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 4.3455415 
LogD (pH = 7.4) 4.3455415  Log P 4.3455415 
Molar Refractivity 54.081 cm3 Polarizability 22.464584 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
113-115 °C(lit.) expand Show data source
RTECS
GV4900000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
20/21-25-48/22-50/53-64 expand Show data source
Safety Statements
36/37-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312 + H332-H362-H373-H410 expand Show data source
H301-H312-H332-H362-H373-H410 expand Show data source
GHS Precautionary statements
P263-P273-P280-P301 + P310-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
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 expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Admin Routes
Topical expand Show data source
Half Life
18 hours expand Show data source
Metabolism
Hepatic cytochrome P-450 oxygenase system expand Show data source
Protein Bound
91% expand Show data source
Legal Status
Production and agricultural use is banned the 169 countries that parties to the Stockholm Convention, but pharmaceutical use is allowed until 2015. expand Show data source
Pregnancy Category
C expand Show data source
Gene Information
mouse ... Esr1(13982)rat ... Ar(24208) expand Show data source
Purity
97% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1000 mg expand Show data source
ampule of 250 mg expand Show data source
ampule of 500 mg expand Show data source
Empirical Formula (Hill Notation)
C6H6Cl6 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 233390 external link
Packaging
5, 100, 500 g in glass bottle
Sigma Aldrich - 45548 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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