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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL160966
CHEMBL160966
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H9Cl

Additional synonyms for CHEMBL160966 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCl
Standard InChI InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3
Standard InChI Key QTBFPMKWQKYFLR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL160966

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 2.04 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
- - 2.49 2.49 0 5 0.43

Structural Alerts

There are 7 structural alerts for CHEMBL160966. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QTBFPMKWQKYFLR-UHFFFAOYSA-N
Wikipedia Isobutyl_chloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL160966



ACToR 513-36-0
Brenda 90496
eMolecules 485766
EPA CompTox Dashboard DTXSID4060153
FDA SRS 95E08D17M7
IBM Patent System D04C6BAF6E064CBE828DEB4932CD1B92
Mcule MCULE-6524976746
MolPort MolPort-001-783-741
Nikkaji J2.619K
NMRShiftDB 10928
PubChem 10554
PubChem: Thomson Pharma 16471809
SureChEMBL SCHEMBL23367
ZINC ZINC000002036754

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