ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1867161
CHEMBL1867161
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3H5NO2

Additional synonyms for CHEMBL1867161 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NCCO1
Standard InChI InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
Standard InChI Key IZXIZTKNFFYFOF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1867161

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
87.1 87.032 -0.27 0 38.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.78 - -1.88 -1.88 0 6 0.44

Structural Alerts

There are no structural alerts for CHEMBL1867161

Compound Cross References

ChemSpider ChemSpider:IZXIZTKNFFYFOF-UHFFFAOYSA-N
PubChem SID: 57260826

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1867161



ACToR 497-25-6 51667-26-6
Brenda 43177
ChEBI 1237
eMolecules 530264
EPA CompTox Dashboard DTXSID2074326
FDA SRS Z4D49W92PP
IBM Patent System 140B0F87033D39A435DF92313F7F1913
KEGG Ligand C06695
Mcule MCULE-3934923008
Metabolights MTBLC1237
MolPort MolPort-003-938-925
Nikkaji J36.850D
NMRShiftDB 10009042
PubChem 73949
PubChem: Thomson Pharma 15146321
SureChEMBL SCHEMBL4198
ZINC ZINC000004658602

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