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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1085948
CHEMBL1085948
Compound Name ETHYL BROMO ACETATE
ChEMBL Synonyms Ethyl Bromo Acetate
Max Phase 0
Trade Names
Molecular Formula C4H7BrO2

Additional synonyms for CHEMBL1085948 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CBr
Standard InChI InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3
Standard InChI Key PQJJJMRNHATNKG-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1085948

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
167 165.9629 1.05 3 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.24 1.24 0 7 0.46

Structural Alerts

There are 16 structural alerts for CHEMBL1085948. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PQJJJMRNHATNKG-UHFFFAOYSA-N
PubChem SID: 144207350 SID: 17389891
Wikipedia Ethyl_bromoacetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1085948



ACToR 105-36-2
BindingDB 50318514
eMolecules 480115
EPA CompTox Dashboard DTXSID4020587
FDA SRS D20KFB313W
IBM Patent System 66208B40890E3ED468EDF31CE6F904AB
Mcule MCULE-1369687761
MolPort MolPort-000-155-170
Nikkaji J45.013H
NMRShiftDB 20096837
PubChem 7748
PubChem: Thomson Pharma 15114529
SureChEMBL SCHEMBL5658
ZINC ZINC01648257

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