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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL95681
CHEMBL95681
Compound Name BUTYROLACTONE
ChEMBL Synonyms Gama-Butyrolactone
Max Phase 0
Trade Names
Molecular Formula C4H6O2

Additional synonyms for CHEMBL95681 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCCO1
Standard InChI InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
Standard InChI Key YEJRWHAVMIAJKC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL95681

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 86.0368 0.28 0 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.63 -.63 0 6 0.4

Structural Alerts

There are 1 structural alerts for CHEMBL95681. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YEJRWHAVMIAJKC-UHFFFAOYSA-N
PubChem SID: 144207688 SID: 144210508
Wikipedia Gamma-Butyrolactone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL95681



ACToR 187997-16-6 96-48-0
Brenda 42931 166584 4011 29830 188860
ChEBI 42639
DrugBank DB04699
eMolecules 488360
EPA CompTox Dashboard DTXSID6020224
FDA SRS OL659KIY4X
Guide to Pharmacology 5462
Human Metabolome Database HMDB0000549
IBM Patent System 74D85FDA947CF517E5982DB1E9F815BF FED8B808D79810B385D5DC7D1F0BB366
KEGG Ligand C01770
LipidMaps LMFA07040004
Mcule MCULE-6795890265
Metabolights MTBLC42639
Nikkaji J3.971C
NMRShiftDB 10008823
PDBe GBL
PubChem 7302
PubChem: Thomson Pharma 15237740
SureChEMBL SCHEMBL13481
ZINC ZINC000004658567

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