ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2251452
CHEMBL2251452
Compound Name CIS-3-HEXENOL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H12O

Additional synonyms for CHEMBL2251452 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C=C/CCO
Standard InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
Standard InChI Key UFLHIIWVXFIJGU-ARJAWSKDSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2251452

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
100.2 100.0888 1.33 3 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
- - 1.7 1.7 0 7 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL2251452. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UFLHIIWVXFIJGU-ARJAWSKDSA-N
PubChem SID: 144211328

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2251452



Brenda 133311 162433 23366 175293 37368 105720 15025
ChEBI 28857
eMolecules 517850
EPA CompTox Dashboard DTXSID6022137
FDA SRS V14F8G75P4
Human Metabolome Database HMDB0030003
KEGG Ligand C08492
LipidMaps LMFA05000059
Metabolights MTBLC28857
Nikkaji J6.411D
PubChem 5281167
PubChem: Thomson Pharma 15119691
Rhea 28857
SureChEMBL SCHEMBL112920
ZINC ZINC000004658605

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