ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1085946
CHEMBL1085946
Compound Name BENZYL BROMIDE
ChEMBL Synonyms Benzyl Bromide
Max Phase 0
Trade Names
Molecular Formula C7H7Br

Additional synonyms for CHEMBL1085946 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES BrCc1ccccc1
Standard InChI InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
Standard InChI Key AGEZXYOZHKGVCM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1085946

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
171 169.9731 2.57 1 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.81 2.81 1 8 0.57

Structural Alerts

There are 9 structural alerts for CHEMBL1085946. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AGEZXYOZHKGVCM-UHFFFAOYSA-N
PubChem SID: 144207216 SID: 17389190
Wikipedia Benzyl_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1085946



ACToR 28807-97-8 100-39-0
BindingDB 50318512
Brenda 13150
ChEBI 59858
eMolecules 480693
EPA CompTox Dashboard DTXSID8024658
FDA SRS XR75BS721D
Guide to Pharmacology 6294
IBM Patent System D16587709D43D33BB1EE10A1E3046539 89164A8E9EB3A6FAFB79EAF8169C6229
Mcule MCULE-8131302203
MolPort MolPort-001-770-570
Nikkaji J3.230A
NMRShiftDB 10005817
PubChem 7498
PubChem: Thomson Pharma 15339700
SureChEMBL SCHEMBL1066
ZINC ZINC000001586370

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