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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL249809
CHEMBL249809
Compound Name
ChEMBL Synonyms 1-Nitrooxy-Butane
Max Phase 0
Trade Names
Molecular Formula C4H9NO3

Additional synonyms for CHEMBL249809 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCO[N+](=O)[O-]
Standard InChI InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3
Standard InChI Key QQHZPQUHCAKSOL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL249809

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
119.1 119.0582 3.38 4 55.05 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.5 2.5 0 8 0.32

Structural Alerts

There are 7 structural alerts for CHEMBL249809. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QQHZPQUHCAKSOL-UHFFFAOYSA-N
Wikipedia Butyl_nitrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL249809



ACToR 928-45-0
eMolecules 6220690
EPA CompTox Dashboard DTXSID70239143
FDA SRS 00YK6AM7PG
IBM Patent System F58257A60ECD08B6BE885691A797042D 3F5B8A4237BB2F189A8777999FE918ED
PubChem 13567
PubChem: Thomson Pharma 14867221
SureChEMBL SCHEMBL326035
ZINC ZINC000016054440

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