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Summary Geometry Related PDB entries

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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
Formula:	C24 H38 O4
Formal charge:	0
Formula weight:	390.556 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC
SMILES	CACTVS	3.385	CCCC[CH](CC)COC(=O)c1ccccc1C(=O)OC[CH](CC)CCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC

248335

PDB entries from 2026-01-28

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