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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2132938
CHEMBL2132938
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H8N2

Additional synonyms for CHEMBL2132938 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#CCCCCC#N
Standard InChI InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
Standard InChI Key BTGRAWJCKBQKAO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2132938

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
108.1 108.0687 1.59 3 47.58 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.22 -.22 0 8 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL2132938. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BTGRAWJCKBQKAO-UHFFFAOYSA-N
PubChem SID: 144209381 SID: 144210346 SID: 85272318

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2132938



ACToR 68411-90-5 111-69-3
Brenda 3324 69510
ChemicalBook CB6388968
eMolecules 475012
EPA CompTox Dashboard DTXSID3021936
FDA SRS SYT33B891I
IBM Patent System 2B4708994B771E809895C61B57443487
Mcule MCULE-6300737279
MolPort MolPort-001-783-993
Nikkaji J2.456B
NMRShiftDB 10017074
PubChem 8128
PubChem: Thomson Pharma 15321168
SureChEMBL SCHEMBL59340
ZINC ZINC000001683668

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