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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1161700
CHEMBL1161700
Compound Name CYANATE
ChEMBL Synonyms Cyanate Ion | Sodium Cyanate
Max Phase 0
Trade Names
Molecular Formula CHNO

Additional synonyms for CHEMBL1161700 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC#N
Standard InChI InChI=1S/CHNO/c2-1-3/h3H
Standard InChI Key XLJMAIOERFSOGZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1161700

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
43 43.0058 -0.16 0 44.02 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.83 - -.19 -3.65 0 3 0.38

Structural Alerts

There are 2 structural alerts for CHEMBL1161700. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLJMAIOERFSOGZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1161700



ACToR 420-05-3
BindingDB 50147624
ChEBI 28024
EPA CompTox Dashboard DTXSID3074812
FDA SRS 460E3FHT8O
Human Metabolome Database HMDB0002078
IBM Patent System 6A3709288A8E6B9BFB1F8D62B6A04C1B
KEGG Ligand C01417
Metabolights MTBLC28024
Nikkaji J3.280H
PDBe 0NM
PubChem 540
PubChem: Thomson Pharma 15194107
SureChEMBL SCHEMBL19680

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