F52

2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid

Created:	2018-06-01
Last modified:	2018-07-11

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2 entries where F52 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of F52

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Chemical Component Summary
Name	2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
Formula	C₈ H₅ Cl₃ O₃
Molecular Weight	255.482
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)c(Cl)cc1Cl
SMILES	OpenEye OEToolkits	2.0.6	c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)c(Cl)cc1Cl
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O
InChI	InChI	1.03	InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
InChIKey	InChI	1.03	SMYMJHWAQXWPDB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1480
ChEMBL	CHEMBL194458
ChEBI	CHEBI:27903
CCDC/CSD	KUCDAN, XAPWOA, XAPWUG, BARTAP

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.