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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1709582
CHEMBL1709582
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H14O4

Additional synonyms for CHEMBL1709582 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=C)C(=O)OCCOC(=O)C(=C)C
Standard InChI InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6 ...
Download InChI
Standard InChI Key STVZJERGLQHEKB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1709582

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
198.2 198.0892 1.23 5 52.6 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.93 1.93 0 14 0.38

Structural Alerts

There are 10 structural alerts for CHEMBL1709582. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:STVZJERGLQHEKB-UHFFFAOYSA-N
PubChem SID: 144209112 SID: 144213470 SID: 26757387 SID: 29216455

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1709582



ACToR 12738-39-5 25721-76-0 141104-76-9 108772-05-0 97-90-5
ChEBI 53436
eMolecules 475692
EPA CompTox Dashboard DTXSID1026615
FDA SRS 7BK5G69305
IBM Patent System EEB3FA1482E0B0BDAFA6BE5F0201265D
MolPort MolPort-003-925-348
Nikkaji J38.144F
PubChem 7355
PubChem: Thomson Pharma 14748654
SureChEMBL SCHEMBL15636
ZINC ZINC000001608917

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