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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2260718
CHEMBL2260718
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16O3

Additional synonyms for CHEMBL2260718 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCOC(=O)c1ccccc1O
Standard InChI InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3 ...
Download InChI
Standard InChI Key PMGCQNGBLMMXEW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2260718

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
208.3 208.1099 2.6 4 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.15 - 4.41 4.33 1 15 0.77

Structural Alerts

There are 2 structural alerts for CHEMBL2260718. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PMGCQNGBLMMXEW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2260718



ACToR 34377-38-3 93435-21-3 87-20-7
ChemicalBook CB8733599
eMolecules 987953
EPA CompTox Dashboard DTXSID9041655
FDA SRS M25E4ZMR0N
Human Metabolome Database HMDB0040225
IBM Patent System E93D35DBD09D8058C9481EF5469E2607
Mcule MCULE-6578639049
MolPort MolPort-001-790-584
Nikkaji J4.275G
PubChem 6874
PubChem: Thomson Pharma 15121126
SureChEMBL SCHEMBL113328
ZINC ZINC000000394966

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