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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL346997
CHEMBL346997
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H9Cl

Additional synonyms for CHEMBL346997 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)Cl
Standard InChI InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3
Standard InChI Key NBRKLOOSMBRFMH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL346997

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
92.6 92.0393 1.78 0 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
- - 2.39 2.39 0 5 0.4

Structural Alerts

There are 3 structural alerts for CHEMBL346997. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NBRKLOOSMBRFMH-UHFFFAOYSA-N
PubChem SID: 144207390
Wikipedia Tert-Butyl_chloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL346997



ACToR 507-20-0 61788-76-9
eMolecules 476997
EPA CompTox Dashboard DTXSID2023937
FDA SRS JN2YO95TZ0
IBM Patent System 6AAFE2643AE1E84CABAD3E43052A8C57
Mcule MCULE-3289240398
MolPort MolPort-000-872-067
Nikkaji J2.614J
NMRShiftDB 10005933
PubChem 10486
PubChem: Thomson Pharma 14967485
SureChEMBL SCHEMBL7490
ZINC ZINC000001693576

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