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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1608558
CHEMBL1608558
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C2H3NO

Additional synonyms for CHEMBL1608558 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN=C=O
Standard InChI InChI=1S/C2H3NO/c1-3-2-4/h1H3
Standard InChI Key HAMGRBXTJNITHG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1608558

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
57.1 57.0215 -0.05 0 29.43 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.06 1.06 0 4 0.28

Structural Alerts

There are 8 structural alerts for CHEMBL1608558. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HAMGRBXTJNITHG-UHFFFAOYSA-N
PubChem SID: 144208258 SID: 17388916

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1608558



ACToR 30108-95-3 624-83-9
Brenda 125080
ChEBI 59059
DrugBank DB12765
eMolecules 980108
EPA CompTox Dashboard DTXSID1023786
FDA SRS C588JJ4BV9
Guide to Pharmacology 6290
IBM Patent System 8A4CB95DF763D5A368CDFAE0B299EB93 C14D58925442882EA213EF14CBE5A535
Mcule MCULE-7764606582
MolPort MolPort-001-786-119
Nikkaji J1.680B
NMRShiftDB 10017075
PubChem 12228
PubChem: Thomson Pharma 14793619
SureChEMBL SCHEMBL2765
ZINC ZINC000008681666

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