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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117210
CHEMBL117210
Compound Name
ChEMBL Synonyms 1-Butene | But-1-ene
Max Phase 0
Trade Names
Molecular Formula C4H8

Additional synonyms for CHEMBL117210 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC=C
Standard InChI InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
Standard InChI Key VXNZUUAINFGPBY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL117210

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
56.1 56.0626 1.81 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
- - 2.34 2.34 0 4 0.4

Structural Alerts

There are 3 structural alerts for CHEMBL117210. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VXNZUUAINFGPBY-UHFFFAOYSA-N
Wikipedia 1-Butene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117210



ACToR 95665-57-9 61788-35-0 106-98-9 9003-29-6 172345-47-0 25167-67-3
Brenda 8992 108749
ChEBI 48362
eMolecules 486827
EPA CompTox Dashboard DTXSID1026746
FDA SRS LY001N554L
IBM Patent System 736E9A3DCF0A5A3A7EDD2EAB74CF2230 F0DFFB77898AC18EA626DB63FC433A71
Mcule MCULE-8167907130
MolPort MolPort-019-903-518
Nikkaji J4.042H J1.899.010E
NMRShiftDB 20029660
PubChem 7844
PubChem: Thomson Pharma 15119582
SureChEMBL SCHEMBL10862
ZINC ZINC000096328298

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