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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL27551
CHEMBL27551
Compound Name
ChEMBL Synonyms Trichloro-Acetaldehyde
Max Phase 0
Trade Names
Molecular Formula C2HCl3O

Additional synonyms for CHEMBL27551 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClC(Cl)(Cl)C=O
Standard InChI InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
Standard InChI Key HFFLGKNGCAIQMO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL27551

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
147.4 145.9093 1.56 0 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.61 1.61 0 6 0.38

Structural Alerts

There are 11 structural alerts for CHEMBL27551. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HFFLGKNGCAIQMO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL27551



ACToR 75-87-6
Brenda 118331 72309 124183
ChEBI 48814
ChemicalBook CB0437024
DrugBank DB02650
eMolecules 490265
EPA CompTox Dashboard DTXSID7024744
FDA SRS FLI06WS32H
IBM Patent System FC5C177EB2EAC90FAD4D3BC3D9824219
KEGG Ligand C14866
Metabolights MTBLC48814
MolPort MolPort-001-783-759
Nikkaji J1.469I
NMRShiftDB 10016749
PDBe CLX
PubChem 6407
PubChem: Thomson Pharma 15165150
SureChEMBL SCHEMBL75613
ZINC ZINC000003875479

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HFFLGKNGCAIQMO-UHFFFAOYSA-N spacer
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