ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3184952
CHEMBL3184952
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H10O

Additional synonyms for CHEMBL3184952 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCO)C
Standard InChI InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
Standard InChI Key ASUAYTHWZCLXAN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3184952

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
86.1 86.0732 0.94 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
- - 1.05 1.05 0 6 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL3184952. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ASUAYTHWZCLXAN-UHFFFAOYSA-N
PubChem SID: 144209432 SID: 144213730

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3184952



ACToR 135146-66-6 556-82-1
Brenda 44725 31514 168376 6120 39431 115562 214246
ChEBI 16019
eMolecules 484449
EPA CompTox Dashboard DTXSID2027206
FDA SRS 55MY0HM445
Human Metabolome Database HMDB0030124
IBM Patent System C0026687B8CCDFE78F00CAAC369FDF5A
KEGG Ligand C01390
LipidMaps LMFA05000106
Mcule MCULE-3984123588
MolPort MolPort-001-793-102
Nikkaji J11.528B
NMRShiftDB 10016657
PubChem 11173
PubChem: Thomson Pharma 15321052
Rhea 16019
SureChEMBL SCHEMBL115620
ZINC ZINC000000897129

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