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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL359159
CHEMBL359159
Compound Name ITACONATE
ChEMBL Synonyms Itaconate | 2-Methylene-Succinic Acid | 2-Methylenesuccinic Acid
Max Phase 0
Trade Names
Molecular Formula C5H6O4

Additional synonyms for CHEMBL359159 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(=C)C(=O)O
Standard InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
Standard InChI Key LVHBHZANLOWSRM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL359159

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
130.1 130.0266 0.12 3 74.59 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.86 - -.08 -4.81 0 9 0.53

Structural Alerts

There are 6 structural alerts for CHEMBL359159. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LVHBHZANLOWSRM-UHFFFAOYSA-N
PubChem SID: 144208497 SID: 144213388
Wikipedia Itaconic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL359159



ACToR 25119-64-6 97-65-4
BindingDB 50036216
Brenda 6555 144426 15803 30183 1978 138593
ChEBI 30838
eMolecules 524521
EPA CompTox Dashboard DTXSID2026608
FDA SRS Q4516562YH
Human Metabolome Database HMDB0002092
IBM Patent System 20648CD9576F62BDBD8655AED94029CA 4D1B902678C596C8646595FB29EDB592
KEGG Ligand C00490
LipidMaps LMFA01170063
Mcule MCULE-5221256796
Metabolights MTBLC30838
MolPort MolPort-001-779-972
Nikkaji J38.149G
NMRShiftDB 10008744
PDBe ITN
PubChem 811 118343040
PubChem: Thomson Pharma 15237768
SureChEMBL SCHEMBL21523 SCHEMBL17048957
ZINC ZINC000000895261

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