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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2137534
CHEMBL2137534
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H16ClN

Additional synonyms for CHEMBL2137534 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].C[N+]1(C)CCCCC1
Standard InChI InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1; ...
Download InChI
Standard InChI Key VHOVSQVSAAQANU-UHFFFAOYSA-M

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2137534

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
114.2 114.1277 1.25 0 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.47 -2.47 0 8 0.42

Structural Alerts

There are 1 structural alerts for CHEMBL2137534. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VHOVSQVSAAQANU-UHFFFAOYSA-M
PubChem SID: 144211090 SID: 26757874

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2137534



ACToR 24307-26-4
ChEBI 81772
ChemicalBook CB7364921
eMolecules 2723615
EPA CompTox Dashboard DTXSID1024170
FDA SRS X0S7YUN0EP
KEGG Ligand C18475
MolPort MolPort-006-109-634
PubChem 62781
PubChem: Thomson Pharma 14747875
SureChEMBL SCHEMBL144558

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