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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL246378
CHEMBL246378
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H12O2

Additional synonyms for CHEMBL246378 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C\C=C\C(=O)OCC=C
Standard InChI InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5 ...
Download InChI
Standard InChI Key CVNZYQJBZIJLCL-TWTPFVCWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL246378

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
152.2 152.0837 1.85 4 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
- - 2.27 2.27 0 11 0.27

Structural Alerts

There are 13 structural alerts for CHEMBL246378. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CVNZYQJBZIJLCL-TWTPFVCWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL246378



ACToR 71617-07-7 30895-79-5 7493-75-6
EPA CompTox Dashboard DTXSID90884391
FDA SRS 437U27070O
Human Metabolome Database HMDB0036227
LipidMaps LMFA07010740
Nikkaji J60.755J J1.198.438J
PubChem 6435833
PubChem: Thomson Pharma 16851565
SureChEMBL SCHEMBL1123521
ZINC ZINC000001850799

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