CLX

TRI-CHLORO-ACETALDEHYDE

Created:	1999-07-08
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where CLX is covalently linked to polymer or other heterogen groups

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	7
Chiral Atom Count	0
Bond Count	6
Aromatic Bond Count	0

2D diagram of CLX

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	TRI-CHLORO-ACETALDEHYDE
Systematic Name (OpenEye OEToolkits)	2,2,2-trichloroethanal
Formula	C₂ H Cl₃ O
Molecular Weight	147.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	ClC(Cl)(Cl)C=O
SMILES	CACTVS	3.341	ClC(Cl)(Cl)C=O
SMILES	OpenEye OEToolkits	1.5.0	C(=O)C(Cl)(Cl)Cl
Canonical SMILES	CACTVS	3.341	ClC(Cl)(Cl)C=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(=O)C(Cl)(Cl)Cl
InChI	InChI	1.03	InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
InChIKey	InChI	1.03	HFFLGKNGCAIQMO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02650
Name	Trichloroacetaldehyde
Groups	experimental
Synonyms	Anhydrous chloral Trichloroacetaldehyde Tri-chloro-acetaldehyde Chloral 2,2,2-trichloroacetaldehyde Trichloroethanal Trichloroacetaldehyd
Categories	Alcohols Ethylene Glycols Glycols
CAS number	75-87-6

Related Resource References

Resource Name	Reference
PubChem	6407
ChEMBL	CHEMBL27551
ChEBI	CHEBI:48814

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.