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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 1.42 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 68956-54-7 68514-37-4 68441-48-5 25339-57-5 106-99-0
Brenda 166352
ChEBI 39478
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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