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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL498878
CHEMBL498878
Compound Name (CHLOROMETHYL)BENZENE
ChEMBL Synonyms Benzyl Chloride | Benzylchloride
Max Phase 0
Trade Names
Molecular Formula C7H7Cl

Additional synonyms for CHEMBL498878 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClCc1ccccc1
Standard InChI InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
Standard InChI Key KCXMKQUNVWSEMD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL498878

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
126.6 126.0236 2.43 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
- - 2.58 2.58 1 8 0.51

Structural Alerts

There are 7 structural alerts for CHEMBL498878. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KCXMKQUNVWSEMD-UHFFFAOYSA-N
PubChem SID: 144207464
Wikipedia Benzyl_chloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL498878



ACToR 100-44-7 25168-05-2 100910-92-7
ChEBI 615597
eMolecules 480717
EPA CompTox Dashboard DTXSID0020153
FDA SRS 83H19HW7K6
Human Metabolome Database HMDB0059882
IBM Patent System 05068E50A5D1DEED0C9B05429AEE8028 27A9F60A89A9F2540CEE57A3A6CCACE0
KEGG Ligand C19167
Mcule MCULE-5056501597
MolPort MolPort-000-871-728
Nikkaji J4.007J
NMRShiftDB 10005869
PDBe 9CL
PubChem 7503
PubChem: Thomson Pharma 15146577
SureChEMBL SCHEMBL7413
ZINC ZINC000001586371

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