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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1743220
CHEMBL1743220
Compound Name MALEYLACETOACETATE
ChEMBL Synonyms Maleylacetoacetate
Max Phase 0
Trade Names
Molecular Formula C8H8O6

Additional synonyms for CHEMBL1743220 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(=O)CC(=O)\C=C/C(=O)O
Standard InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H ...
Download InChI
Standard InChI Key GACSIVHAIFQKTC-UPHRSURJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1743220

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
200.2 200.0321 -0.14 6 108.73 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.43 - -.96 -5.71 0 14 0.46

Structural Alerts

There are 9 structural alerts for CHEMBL1743220. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GACSIVHAIFQKTC-UPHRSURJSA-N
Wikipedia 4-Maleylacetoacetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1743220



ACToR 5698-52-2
ChEBI 47904
Human Metabolome Database HMDB02052
KEGG Ligand C01036
LipidMaps LMFA01170114
Metabolights MTBLC47904
Nikkaji J906.081B
PubChem 5280393
SureChEMBL SCHEMBL187863
ZINC ZINC000030320937

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