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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461164
CHEMBL461164
Compound Name
ChEMBL Synonyms 2,2'-Azanediyldiacetic Acid
Max Phase 0
Trade Names
Molecular Formula C4H7NO4

Additional synonyms for CHEMBL461164 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CNCC(=O)O
Standard InChI InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
Standard InChI Key NBZBKCUXIYYUSX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461164

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
133.1 133.0375 -3.96 4 86.63 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.87 9.3 1.84 -1.68 0 9 0.36

Structural Alerts

There are 2 structural alerts for CHEMBL461164. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NBZBKCUXIYYUSX-UHFFFAOYSA-N
PubChem SID: 144209941
Wikipedia Iminodiacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461164



ACToR 142-73-4 98751-17-8
Brenda 20309 93682 9185 145477
ChEBI 24786
eMolecules 489341
EPA CompTox Dashboard DTXSID2027098
FDA SRS XQM2L81M8Z
Human Metabolome Database HMDB0011753
IBM Patent System 1995447D47681EAA2FAB199C345160BF
Mcule MCULE-4131542591
MolPort MolPort-001-788-446
Nikkaji J386G
NMRShiftDB 20097594
PubChem 8897
PubChem: Thomson Pharma 14992011
SureChEMBL SCHEMBL27023
ZINC ZINC000001769275

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