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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

Structural Alerts

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

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

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
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 ZINC01693576

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