XDH

4,4'-propane-2,2-diylbis(2,6-dichlorophenol)

Created:	2010-09-10
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where XDH is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

2D diagram of XDH

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
Systematic Name (OpenEye OEToolkits)	2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxy-phenyl)propan-2-yl]phenol
Formula	C₁₅ H₁₂ Cl₄ O₂
Molecular Weight	366.067
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1O)C(c2cc(Cl)c(O)c(Cl)c2)(C)C
SMILES	CACTVS	3.370	CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
Canonical SMILES	CACTVS	3.370	CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
InChI	InChI	1.03	InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
InChIKey	InChI	1.03	KYPYTERUKNKOLP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6619
ChEMBL	CHEMBL1738928
ChEBI	CHEBI:35004
CCDC/CSD	TIJVEN
COD	2012340

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.