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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2268549
CHEMBL2268549
Compound Name NERYL ACETATE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H20O2

Additional synonyms for CHEMBL2268549 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC\C(=C/COC(=O)C)\C)C
Standard InChI InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5, ...
Download InChI
Standard InChI Key HIGQPQRQIQDZMP-FLIBITNWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2268549

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
196.3 196.1463 3.24 5 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
- - 3.9 3.9 0 14 0.5

Structural Alerts

There are 4 structural alerts for CHEMBL2268549. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HIGQPQRQIQDZMP-FLIBITNWSA-N
PubChem SID: 144212291

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2268549



BindingDB 50036947
Brenda 135204
ChEBI 141210
eMolecules 484789
EPA CompTox Dashboard DTXSID2047068
FDA SRS OF82IJU18H
Human Metabolome Database HMDB0035157
LipidMaps LMFA07010194
Metabolights MTBLC141210
MolPort MolPort-001-769-752
Nikkaji J102.179F
PubChem 1549025
PubChem: Thomson Pharma 14843388
SureChEMBL SCHEMBL236190
ZINC ZINC000004528568

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