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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL537970
CHEMBL537970
Compound Name BUTADIENE
ChEMBL Synonyms Buta-1,3-diene | 1,3-Butadiene
Max Phase 0
Trade Names
Molecular Formula C4H6

Additional synonyms for CHEMBL537970 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=CC=C
Standard InChI InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
Standard InChI Key KAKZBPTYRLMSJV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL537970

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
54.1 54.047 1.36 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
- - 1.93 1.93 0 4 0.4

Structural Alerts

There are 4 structural alerts for CHEMBL537970. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KAKZBPTYRLMSJV-UHFFFAOYSA-N
Wikipedia 1,3-Butadiene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL537970



ACToR 68514-37-4 68956-54-7 25339-57-5 68441-48-5 106-99-0
Brenda 166352
ChEBI 39478
ChemicalBook CB2733269
eMolecules 485905
EPA CompTox Dashboard DTXSID3020203
FDA SRS JSD5FGP5VD
Human Metabolome Database HMDB0041792
IBM Patent System 1551CF1BF07A61E48249AAC5A90AC0A9 9EBF9989C0011D14894F16B2F34B4D3A 107DE05DE31D82B78D1BFC4BE9A9023C 92A2C81B956E94E4FE7731EE3AE6DC8D
KEGG Ligand C16450
Mcule MCULE-4134157329
MolPort MolPort-001-770-631
Nikkaji J4.043F J3.623.750C J1.242.414K
NMRShiftDB 10016435
PubChem 7845
PubChem: Thomson Pharma 14747284
SureChEMBL SCHEMBL250
ZINC ZINC000071775431

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