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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 Benzylchloride | Benzyl Chloride
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

Structural Alerts

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

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

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
FDA SRS 83H19HW7K6
Human Metabolome Database HMDB59882
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 ZINC01586371

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