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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL102953
CHEMBL102953
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H7BrO

Additional synonyms for CHEMBL102953 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES BrCC(=O)c1ccccc1
Standard InChI InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Standard InChI Key LIGACIXOYTUXAW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL102953

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
199.1 197.968 2.26 2 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
- - 2.19 2.19 1 10 0.53

Structural Alerts

There are 15 structural alerts for CHEMBL102953. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LIGACIXOYTUXAW-UHFFFAOYSA-N
PubChem SID: 144210139
Wikipedia Phenacyl_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL102953



ACToR 70-11-1
BindingDB 7875
Brenda 218162 107036 123540 109412
ChEBI 51846
eMolecules 479087
EPA CompTox Dashboard DTXSID2049426
FDA SRS 754Y0U325I
IBM Patent System 5ACB511C569E66589A80D1540D610F36
Mcule MCULE-7283563738
Metabolights MTBLC51846
MolPort MolPort-000-871-759
Nikkaji J4.874G
NMRShiftDB 20096924
PubChem 6259
PubChem: Thomson Pharma 15219987
SureChEMBL SCHEMBL19331717 SCHEMBL7621
ZINC ZINC000000331704

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