ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

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

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

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
BindinDB 50318514
eMolecules 480115
FDA SRS D20KFB313W
IBM Patent System 66208B40890E3ED468EDF31CE6F904AB
IBM Patents US6288091 US4183951 US4202978 WO2008091580A2 EP0526877A2 US4855084 US20050096364 WO1998000401A1 US6482773 US4136200 EP1458784B1 US20030225130 US20100152156 US5486513 US20090209476 US6121325 EP2094662A1 WO2008006044A2 EP0054417A1 EP1888595A2 US6946491 US5691364 EP0919233B1 EP1132383B1 US20020042511 EP0540690A1 US4410521 US20060100425 US20100004228 US5684034 US7544707 US7348438 US4740455 US5948784 US7230019 US7772352 US5300523 EP1025088B1 EP1471056A1 EP2078711A1 US20030171418 US6262068 US20050124605 US6174901 WO2010034500A1 EP1214314A2 US6444672 WO2001019818A1 US5714488 US20060229298 US4520028 WO2002050048A1 US6720425 WO2007016525A2 US6583155 US20060035956 US20070244132 US6969766 EP2225229A1 EP1697333A1 US20030139409 US4297484 EP1049700A1 EP0971901A1 EP0662959A1 EP0153709B1 EP0855398B1 EP1345918B1 EP1797073B1 US6329502 EP2247586A1 US20090042877 US4386210 US20050033052 US5696070 US20060062728 US7038075 EP0544488B1 US7241789 US20040236111 US5268374 EP0026622A2 WO2007068754A1 US5972965 US7622491 US20030158177 WO1994019330A1 US4301300 WO2008051533A2 US5863688 US20080051434 WO2008064474A1 US5728701 US20070004675 EP0498290B1 EP2024364A1 WO2004076412A2 EP0850229A1 EP2149576A1 US5273975
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
spacer