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ChEMBL Statistics
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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

Structural Alerts

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

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1085946



ACToR 28807-97-8 100-39-0
BindingDB 50318512
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 ZINC01586370

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