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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

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

Structural Alerts

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

Compound Cross References

ChemSpider ChemSpider:VQFAIAKCILWQPZ-UHFFFAOYSA-N
Wikipedia Bromoacetone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1085947



ACToR 598-31-2
BindingDB 50318513
ChEBI 51845
eMolecules 969540
EPA CompTox Dashboard DTXSID6060507
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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