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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL359159
Compound Name ITACONATE
ChEMBL Synonyms Itaconate | 2-Methylenesuccinic Acid | 2-Methylene-Succinic 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)

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


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

Compound Cross References

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
BindinDB 50036216
ChEBI 30838
eMolecules 524521
FDA SRS Q4516562YH
Human Metabolome Database HMDB02092
IBM Patent System 20648CD9576F62BDBD8655AED94029CA 4D1B902678C596C8646595FB29EDB592
IBM Patents WO2004014961A1 US7199848 EP0889923B1 WO2002022309A1 WO2007054215A1 WO1996030204A1 US6750160 US6348539 US7585907 WO2009120211A1 US6090864 US20100083719 US20050123743 US20090233229 EP1574613B1 US6617387 US6380412 WO2010112155A2 US3956212 EP2119731A1 WO1999047095A1 US6417297 US6908976 US6303265 EP0995473B1 EP1235472A1 US20070213463 US20090048385 US6211290 US20040224096 US6833419 US20060052529 EP1317505A2 EP1362899B1 US6926958 US20060025502 US4719162 EP1866400A1 US20070213653 US20070117916 WO2009074365A1 US7781390 US4381365 EP0291198B1 EP1505443A2 US20070054041 US20010004655 EP1897926A1 US20090163365 US7445644 EP1236771B1 WO1991005574A1 EP2133396A1 US20100144925 US4778870 US20020059706 US6147136 WO2005071054A1 US20060004154 WO2000031016A1 EP2005952A1 US20070072957 US20090239050 EP1172699A1 EP0692527B1 WO2003097746A1 US6835785 WO2003078526A1 EP1229092A2 US4425472 EP0888441B1 EP0306471B1 WO2010101679A1 US20090281248 WO2010025894A2 US20060235158 US7217804 US20050170121 US6746808 WO2007145846A3 US7048988 EP1630609B1 EP1253171B1 US5916731 US20040180290 US7604338 US6620568 US20020193474 US7105688 US4020040 US20070256700 US4863987 US7132502 US20050136247 US5840792 EP0952493A1 US20090258990 EP0993502B1 US20070237903 US20050266038
KEGG Ligand C00490
Mcule MCULE-5221256796
MolPort MolPort-001-779-972
Nikkaji J38.149G
NMRShiftDB 10008744
PubChem 811
PubChem: Thomson Pharma 15237768

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