TKU

~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate

Created:	2023-04-26
Last modified:	2024-12-25

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2 entries where TKU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	2
Bond Count	66
Aromatic Bond Count	6

2D diagram of TKU

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Chemical Component Summary
Name	~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate
Synonyms	Bis(2-ethylhexyl) phthalate; Diethylhexyl phthalate; 1-O-[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate
Systematic Name (OpenEye OEToolkits)	~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate
Formula	C₂₄ H₃₈ O₄
Molecular Weight	390.556
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCC[CH](CC)COC(=O)c1ccccc1C(=O)OC[CH](CC)CCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
Canonical SMILES	CACTVS	3.385	CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC
InChI	InChI	1.06	InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+
InChIKey	InChI	1.06	BJQHLKABXJIVAM-BGYRXZFFSA-N

Related Resource References

Resource Name	Reference
PubChem	7057919
ChEMBL	CHEMBL402794

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.