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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451226
CHEMBL451226
Compound Name
ChEMBL Synonyms 3-Nitropropionate Sodium | 3-Nitroporpionic Acid | 3-Nitropropionate | 3-Nitropropionic Acid
Max Phase 0
Trade Names
Molecular Formula C3H5NO4

Additional synonyms for CHEMBL451226 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC[N+](=O)[O-]
Standard InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
Standard InChI Key WBLZUCOIBUDNBV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL451226

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
119.1 119.0219 -0.26 3 80.44 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.66 - -.31 -3.69 0 8 0.41

Structural Alerts

There are 6 structural alerts for CHEMBL451226. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WBLZUCOIBUDNBV-UHFFFAOYSA-N
PubChem SID: 11111544 SID: 124880899 SID: 144209658 SID: 144213324 SID: 26747591 SID: 47193673 SID: 50106684 SID: 90341292

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451226



ACToR 504-88-1
Atlas 3-nitropropionic acid
BindingDB 82201
Brenda 2128 22068 91523 9043 135298 12354
ChEBI 16348
eMolecules 529916
EPA CompTox Dashboard DTXSID1020982
FDA SRS QY4L0FOX0D
Human Metabolome Database HMDB0034259
IBM Patent System D3D0B468C709E8FB612F78427B39831F A2AB4465FC4A8AA5AE5F24DAE5D0E5C5
KEGG Ligand C05669
LINCS LSM-6632
Metabolights MTBLC16348
MolPort MolPort-003-665-655
PDBe 3NP
PubChem 1678
PubChem: Thomson Pharma 14747551
SureChEMBL SCHEMBL70072
ZINC ZINC000000895862

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