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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1321977
CHEMBL1321977
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C2H8NO3P

Additional synonyms for CHEMBL1321977 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCP(=O)(O)O
Standard InChI InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
Standard InChI Key QQVDJLLNRSOCEL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1321977

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
125.1 125.0242 -0.88 2 83.55 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.7 10.33 -1.72 -4.73 0 7 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL1321977. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QQVDJLLNRSOCEL-UHFFFAOYSA-N
PubChem SID: 422699 SID: 4253774 SID: 50109129

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1321977



ACToR 2041-14-7
Brenda 12267 43761 15482 7092 62543 76067
ChEBI 15573 57418
eMolecules 493330
EPA CompTox Dashboard DTXSID10174362
FDA SRS AH00YJQ334
Human Metabolome Database HMDB0011747
IBM Patent System B7B3156058924BC2C6F70DBABCBBBCE3
KEGG Ligand C03557
Mcule MCULE-7710471805
Metabolights MTBLC57418 MTBLC15573
MolPort MolPort-003-928-868
Nikkaji J13.761H
NMRShiftDB 20209186
PDBe P7I
PubChem 339 5245507
PubChem: Thomson Pharma 14891486
Rhea 57418
SureChEMBL SCHEMBL80285
ZINC ZINC000055157330

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