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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1563026
CHEMBL1563026
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3H4O

Additional synonyms for CHEMBL1563026 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC#C
Standard InChI InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
Standard InChI Key TVDSBUOJIPERQY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1563026

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 56.0262 -0.39 0 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.21 - -.39 -.39 0 4 0.37

Structural Alerts

There are 2 structural alerts for CHEMBL1563026. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TVDSBUOJIPERQY-UHFFFAOYSA-N
PubChem SID: 144208174 SID: 17389604

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1563026



ACToR 107-19-7
Brenda 13220 43198 61324 20875 91187
ChEBI 28905
eMolecules 531120
EPA CompTox Dashboard DTXSID5021883
FDA SRS E920VF499L
KEGG Ligand C05986
Mcule MCULE-3909200923
Metabolights MTBLC28905
MolPort MolPort-001-785-544
Nikkaji J13B
NMRShiftDB 10016645
PubChem 7859
PubChem: Thomson Pharma 14891376
Rhea 28905
SureChEMBL SCHEMBL9144
ZINC ZINC000000895974

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