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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1445555
CHEMBL1445555
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H6O

Additional synonyms for CHEMBL1445555 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1occc1
Standard InChI InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
Standard InChI Key VQKFNUFAXTZWDK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1445555

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
82.1 82.0419 1.59 0 13.14 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.79 1.79 1 6 0.46

Structural Alerts

There are no structural alerts for CHEMBL1445555

Compound Cross References

ChemSpider ChemSpider:VQKFNUFAXTZWDK-UHFFFAOYSA-N
PubChem SID: 144207401 SID: 17388918

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1445555



ACToR 534-22-5 27137-41-3
ChEBI 88912
ChemicalBook CB4360487
eMolecules 591960
EPA CompTox Dashboard DTXSID9025611
FDA SRS 51O3BGW3F2
Human Metabolome Database HMDB0013749
IBM Patent System F5E6634745546EB64A717A60998B7763
Mcule MCULE-3620289319
MolPort MolPort-019-317-114
Nikkaji J6.337A
NMRShiftDB 10008775
PubChem 10797
PubChem: Thomson Pharma 15194168
SureChEMBL SCHEMBL37253
ZINC ZINC000001666987

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