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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118459
CHEMBL118459
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H8O

Additional synonyms for CHEMBL118459 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C\CO
Standard InChI InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+
Standard InChI Key WCASXYBKJHWFMY-NSCUHMNNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118459

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
72.1 72.0575 0.66 1 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
- - .64 .64 0 5 0.45

Structural Alerts

There are 1 structural alerts for CHEMBL118459. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WCASXYBKJHWFMY-NSCUHMNNSA-N
Wikipedia Crotyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118459



ACToR 6117-91-5 504-61-0 4088-60-2
Brenda 34648
eMolecules 494349
FDA SRS L585TY5908
IBM Patent System 2166B9A96DD45931AD945D83BD4CBF9A
MolPort MolPort-001-759-965
Nikkaji J2.040.004H J1.570I J1.841D
NMRShiftDB 10015858
PDBe 9A7
PubChem 637922
PubChem: Thomson Pharma 15339054
SureChEMBL SCHEMBL2095
ZINC ZINC000001758744

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