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- ChemComp-CLX: TRI-CHLORO-ACETALDEHYDE -

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Basic information

EntryDatabase: PDB chemical components / ID: CLX
NameName: tri-chloro-acetaldehyde

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Chemical information

Composition
Formula: C2HCl3O / Number of atoms: 7 / Formula weight: 147.388 / Formal charge: 0
Others

4yas

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CLX / Model coordinates PDB-ID: 4YAS
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04ClC(Cl)(Cl)C=O
CACTVS 3.341ClC(Cl)(Cl)C=O
OpenEye OEToolkits 1.5.0C(=O)C(Cl)(Cl)Cl

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SMILES CANONICAL

CACTVS 3.341ClC(Cl)(Cl)C=O
OpenEye OEToolkits 1.5.0C(=O)C(Cl)(Cl)Cl

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InChI

InChI 1.03InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H

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InChIKey

InChI 1.03HFFLGKNGCAIQMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04trichloroacetaldehyde
OpenEye OEToolkits 1.5.02,2,2-trichloroethanal

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PDB entries

Showing all 1 items

PDB-4yas:
HYDROXYNITRILE LYASE COMPLEXED WITH CHLORALHYDRATE

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