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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116960
CHEMBL116960
Compound Name
ChEMBL Synonyms Propa-1,2-Diene
Max Phase 0
Trade Names
Molecular Formula C3H4

Additional synonyms for CHEMBL116960 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=C=C
Standard InChI InChI=1S/C3H4/c1-3-2/h1-2H2
Standard InChI Key IYABWNGZIDDRAK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116960

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
40.1 40.0313 1.24 0 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
- - 1.45 1.45 0 3 0.36

Structural Alerts

There are 4 structural alerts for CHEMBL116960. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IYABWNGZIDDRAK-UHFFFAOYSA-N
Wikipedia Propadiene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116960



ACToR 60731-10-4 12075-35-3 463-49-0
ChEBI 37601
eMolecules 476197
EPA CompTox Dashboard DTXSID1029178
FDA SRS 4AV0LZ8QKB
IBM Patent System E69AD8BD284D8A0C12C2AB03D56BF4A3 6EE37D3E85D4A39E73163A5CC9641FC2 80B54F663F8AB5D04CF318D115C7AA30 2B77F04AB98E81F412E0C9F8254C712D
MolPort MolPort-000-150-898
Nikkaji J3.636F
NMRShiftDB 10015904
PubChem 10037
PubChem: Thomson Pharma 15296840
SureChEMBL SCHEMBL37417

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