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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1085947
CHEMBL1085947
Compound Name BROMO ACETONE
ChEMBL Synonyms Bromo Acetone
Max Phase 0
Trade Names
Molecular Formula C3H5BrO

Additional synonyms for CHEMBL1085947 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)CBr
Standard InChI InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
Standard InChI Key VQFAIAKCILWQPZ-UHFFFAOYSA-N

Structural Alerts

There are 17 structural alerts for CHEMBL1085947. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1085947

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
137 135.9524 0.57 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
- - .62 .62 0 5 0.48

Compound Cross References

ChemSpider ChemSpider:VQFAIAKCILWQPZ-UHFFFAOYSA-N
Wikipedia Bromoacetone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1085947



ACToR 598-31-2
BindinDB 50318513
ChEBI 51845
eMolecules 969540
FDA SRS 3O8L0EWR5Q
Guide to Pharmacology 6293
IBM Patent System 0DBC3F6BB3EE164692054FC250BEA45A
MolPort MolPort-001-779-899
Nikkaji J3.305G
NMRShiftDB 10016763
PubChem 11715
PubChem: Thomson Pharma 15120006
SureChEMBL SCHEMBL56383
ZINC ZINC02034519

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