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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1548726
CHEMBL1548726
Compound Name
ChEMBL Synonyms 1-Hexene
Max Phase 0
Trade Names
Molecular Formula C6H12

Additional synonyms for CHEMBL1548726 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC=C
Standard InChI InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
Standard InChI Key LIKMAJRDDDTEIG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1548726

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
84.2 84.0939 2.36 3 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
- - 3.36 3.36 0 6 0.36

Structural Alerts

There are 5 structural alerts for CHEMBL1548726. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LIKMAJRDDDTEIG-UHFFFAOYSA-N
PubChem SID: 17389445

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1548726



ACToR 68526-99-8 153522-12-4 592-41-6 68526-52-3 68783-15-3
Brenda 175077
ChEBI 24579
ChemicalBook CB83353024 CB73354286 CB2706559 CB33353948 CB33354288
eMolecules 490237
EPA CompTox Dashboard DTXSID4025402
FDA SRS B38ZZ8C206
IBM Patent System 0D3562AC080A7F69C33D5AE763AFADB8 ADD04145617D8772A9807E3D2B969C70
Mcule MCULE-4750698031
MolPort MolPort-001-787-074
Nikkaji J6.761J
NMRShiftDB 10016426
PubChem 11597
PubChem: Thomson Pharma 15213208
SureChEMBL SCHEMBL2137
ZINC ZINC000001699506

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