6WT

1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene

Created:	2016-07-11
Last modified:	2017-02-15

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1 entries where 6WT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	12

2D diagram of 6WT

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Chemical Component Summary
Name	1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene
Systematic Name (OpenEye OEToolkits)	1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene
Formula	C₁₄ H₉ Cl₅
Molecular Weight	354.486
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
SMILES	OpenEye OEToolkits	2.0.5	c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl
Canonical SMILES	CACTVS	3.385	Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
Canonical SMILES	OpenEye OEToolkits	2.0.5	c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl
InChI	InChI	1.03	InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
InChIKey	InChI	1.03	YVGGHNCTFXOJCH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB13424
Name	Clofenotane
Groups	experimental
Synonyms	DDT Dichlorodiphenyltrichloroethane Clofenotane
Categories	Antiparasitic Products, Insecticides and Repellents Chlorine Containing Products Ectoparasiticides, Incl. Scabicides Ectoparasiticides, Incl. Scabicides, Insecticides and Repellents Hydrocarbons, Chlorinated Hydrocarbons, Halogenated
ATC-Code	P03AB51 P03AB01
CAS number	50-29-3

Related Resource References

Resource Name	Reference
PubChem	3036
ChEMBL	CHEMBL416898
ChEBI	CHEBI:16130
CCDC/CSD	CPTCET12, VEJRIO, CPTCET11, CPTCET10

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.