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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231084
CHEMBL1231084
Compound Name CHLOROACETONE
ChEMBL Synonyms Chloromethylketone
Max Phase 0
Trade Names
Molecular Formula C3H5ClO

Additional synonyms for CHEMBL1231084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)CCl
Standard InChI InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
Standard InChI Key BULLHNJGPPOUOX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1231084

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
92.5 92.0029 0.81 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
- - -.28 -.28 0 5 0.44

Structural Alerts

There are 15 structural alerts for CHEMBL1231084. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BULLHNJGPPOUOX-UHFFFAOYSA-N
PubChem SID: 144207225 SID: 29217761

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231084



ACToR 78-95-5
Brenda 122936 10851
ChEBI 47220
eMolecules 478363
EPA CompTox Dashboard DTXSID0021547
FDA SRS 60ZTR74268
IBM Patent System 1F60A887EF0D138CEDDE04EA0B86A099
Mcule MCULE-2501365933
MolPort MolPort-000-871-814
Nikkaji J1.487G
NMRShiftDB 10016761
PDBe ATO
PubChem 6571
PubChem: Thomson Pharma 14747385
SureChEMBL SCHEMBL19827
ZINC ZINC000001661230

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