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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

Structural Alerts

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

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

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
FDA SRS 00YK6AM7PG
IBM Patent System F58257A60ECD08B6BE885691A797042D 3F5B8A4237BB2F189A8777999FE918ED
IBM Patents US5773024 US20040231722 EP0840570A2 US6039557 US4304614 US20100311780 EP1979445A1 US6551576 US20080299177 EP1588699B1 US4196026 US20080294089 US20040204608 US6514298 US20100076043 WO1997000638A2 EP0840570B1 EP0788348B1 US20060277819 US20080312581 US20080243049 WO2007082825A1 US20050176997 US7807716 WO2004089420A1 US20080245652 US4242099 US7265241 EP0788348A1 EP1588699A2 WO2008157422A1 EP1132454A1 US7414150 US20080319375 US20080311045 US20060009657 US20050176998 US20010005957 WO1996008234A1 US6146657 EP0755996A1 US5656211
PubChem 13567
PubChem: Thomson Pharma 14867221
SureChEMBL SCHEMBL326035
ZINC ZINC16054440

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