Chemical Components in the PDB

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CLX : Summary

Code

CLX

One-letter code

X

Molecule name

TRI-CHLORO-ACETALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 trichloroacetaldehyde
OpenEye OEToolkits 1.5.0 2,2,2-trichloroethanal

Formula

C2 H Cl3 O

Formal charge

0

Molecular weight

147.388 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H

IUPAC InChI key

HFFLGKNGCAIQMO-UHFFFAOYSA-N
CLX

wwPDB Information

Atom count

7 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned