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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL60851
CHEMBL60851
Compound Name BROMOACETIC ACID
ChEMBL Synonyms Bromo-Acetic Acid | Bromoacetic Acid | 2-Bromoacetic Acid
Max Phase 0
Trade Names
Molecular Formula C2H3BrO2

Additional synonyms for CHEMBL60851 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CBr
Standard InChI InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
Standard InChI Key KDPAWGWELVVRCH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL60851

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
139 137.9316 0.47 1 37.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.73 - .51 -3.19 0 5 0.54

Structural Alerts

There are 14 structural alerts for CHEMBL60851. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KDPAWGWELVVRCH-UHFFFAOYSA-N
PubChem SID: 144207855 SID: 17389676
Wikipedia Bromoacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL60851



ACToR 79-08-3 418768-49-7
BindingDB 50119693
Brenda 49219 15669 206965 206964
ChemicalBook CB7486096
DrugBank DB02198
eMolecules 476131
EPA CompTox Dashboard DTXSID7021495
FDA SRS 2B3HS32431
IBM Patent System A0834375B0CB1C3E55E32DB7C199261E
LipidMaps LMFA01090074
Mcule MCULE-1503716137
MolPort MolPort-001-769-533
Nikkaji J1.492C
NMRShiftDB 10024484
PDBe BXA
PubChem 6227
PubChem: Thomson Pharma 15297316
SureChEMBL SCHEMBL23032
ZINC ZINC000003860231

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