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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449486
CHEMBL449486
Compound Name
ChEMBL Synonyms 2,2-Dichloroacetyl Chloride
Max Phase 0
Trade Names
Molecular Formula C2HCl3O

Additional synonyms for CHEMBL449486 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449486

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 1 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
- - 1.02 1.02 0 6 0.41

Structural Alerts

There are 16 structural alerts for CHEMBL449486. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FBCCMZVIWNDFMO-UHFFFAOYSA-N
PubChem SID: 144207976

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449486



ACToR 79-36-7
ChEBI 34688
eMolecules 500402
EPA CompTox Dashboard DTXSID6024965
FDA SRS 52O60099FY
IBM Patent System F72EA514AF6C6E5CB56B8C692CA63614
KEGG Ligand C14867
Mcule MCULE-2883143305
MolPort MolPort-001-768-939
Nikkaji J3.841E
NMRShiftDB 20053237
PubChem 6593
PubChem: Thomson Pharma 15437360
SureChEMBL SCHEMBL186056
ZINC ZINC000004261781

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