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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1620428
CHEMBL1620428
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H18N2O7

Additional synonyms for CHEMBL1620428 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
Standard InChI InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7- ...
Download InChI
Standard InChI Key URDCARMUOSMFFI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1620428

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
278.3 278.1114 -2.16 11 138.61 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.21 10.86 -1 -5.49 0 19 0.33

Structural Alerts

There are 4 structural alerts for CHEMBL1620428. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:URDCARMUOSMFFI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1620428



ACToR 150-39-0 125317-19-3
eMolecules 519119
EPA CompTox Dashboard DTXSID1059737
FDA SRS R79J91U341
IBM Patent System 1A6DEE3ECC0E950C7D0C12B0B4C3B3BD
Mcule MCULE-8467987023
MolPort MolPort-003-936-287
Nikkaji J23.203C
PubChem 8773
PubChem: Thomson Pharma 14972727
SureChEMBL SCHEMBL143335
ZINC ZINC000019366122

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