ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1794791
CHEMBL1794791
Compound Name OXALOACETATE
ChEMBL Synonyms Oxaloacetate
Max Phase 0
Trade Names
Molecular Formula C4H4O5

Additional synonyms for CHEMBL1794791 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(=O)C(=O)O
Standard InChI InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
Standard InChI Key KHPXUQMNIQBQEV-UHFFFAOYSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1794791

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
132.1 132.0059 -0.89 3 91.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.36 - -1.82 -6.57 0 9 0.38

Structural Alerts

There are 9 structural alerts for CHEMBL1794791. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KHPXUQMNIQBQEV-UHFFFAOYSA-N
PubChem SID: 144208413

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1794791



ACToR 328-42-7
BindingDB 23230
Brenda 32366 90136 57 2862 121816 29413 5102 128526 15805 2575 141277
ChEBI 30744
ChemicalBook CB0271682
eMolecules 485113
EPA CompTox Dashboard DTXSID8021646
FDA SRS 2F399MM81J
Guide to Pharmacology 5236
Human Metabolome Database HMDB0000223
IBM Patent System A176CBC7DE331FD9CDA592160699DF73
KEGG Ligand C00036
LipidMaps LMFA01170120
Mcule MCULE-6059222019
Metabolights MTBLC30744
MolPort MolPort-001-788-419
Nikkaji J5.675H
PubChem 970
PubChem: Thomson Pharma 15297251
SureChEMBL SCHEMBL8464
ZINC ZINC000001532521

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