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ChEMBL Statistics
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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

Structural Alerts

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

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

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
eMolecules 494349
FDA SRS L585TY5908
IBM Patent System 2166B9A96DD45931AD945D83BD4CBF9A
MolPort MolPort-006-117-511 MolPort-001-759-965
Nikkaji J2.040.004H J1.570I J1.841D
NMRShiftDB 10015858
PubChem 637922
PubChem: Thomson Pharma 15339054
SureChEMBL SCHEMBL2095
ZINC ZINC01758744

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