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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL297569
CHEMBL297569
Compound Name BETA-ALANINE
ChEMBL Synonyms Beta-Alanine | 3-Amino-Propionic Acid
Max Phase 0
Trade Names
Molecular Formula C3H7NO2

Additional synonyms for CHEMBL297569 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCC(=O)O
Standard InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Standard InChI Key UCMIRNVEIXFBKS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL297569

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
89.1 89.0477 -3.4 2 63.32 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.65 10.24 -.88 -3.38 0 6 0.37

Structural Alerts

There are no structural alerts for CHEMBL297569

Compound Cross References

ChemSpider ChemSpider:UCMIRNVEIXFBKS-UHFFFAOYSA-N
PubChem SID: 11113405
Wikipedia Beta-Alanine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL297569



ACToR 107-95-9 28854-76-4
BindingDB 50000102
Brenda 203114 145296 182618 494 1199 16830 92730
ChEBI 57966 16958
DrugBank DB03107
eMolecules 476066
EPA CompTox Dashboard DTXSID0030823
FDA SRS 11P2JDE17B
Guide to Pharmacology 2365
Human Metabolome Database HMDB0000056
IBM Patent System 4BB88A3B75577C558846164562564185
KEGG Ligand C00099
Mcule MCULE-1344289084
Metabolights MTBLC57966 MTBLC16958
MolPort MolPort-001-641-009
Nikkaji J4.070C
NMRShiftDB 10016956
PDBe BAL
PubChem 4755801 239
PubChem: Thomson Pharma 15339064
Recon ala_B
SureChEMBL SCHEMBL21500
ZINC ZINC000004658555

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