BioLiP

PDB

BioLiP

PDB CCD ID:

TKU

Number of entries in BioLiP:

Chemical formula:

C24 H38 O4

InChI:

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:

BJQHLKABXJIVAM-BGYRXZFFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[CH](CC)COC(=O)c1ccccc1C(=O)OC[CH](CC)CCCC
OpenEye OEToolkits 2.0.7	CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).