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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL401410
CHEMBL401410
Compound Name
ChEMBL Synonyms 2-Nitrooxy-Propane
Max Phase 0
Trade Names
Molecular Formula C3H7NO3

Additional synonyms for CHEMBL401410 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)O[N+](=O)[O-]
Standard InChI InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3
Standard InChI Key GAPFWGOSHOCNBM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL401410

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
105.1 105.0426 2.78 2 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
- - 1.84 1.84 0 7 0.4

Structural Alerts

There are 5 structural alerts for CHEMBL401410. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GAPFWGOSHOCNBM-UHFFFAOYSA-N
Wikipedia Isopropyl_nitrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL401410



ACToR 1712-64-7
eMolecules 491081
EPA CompTox Dashboard DTXSID5061908
IBM Patent System F5273A07D9EBAFB1C065E656A7D248D5
MolPort MolPort-000-141-042
NMRShiftDB 20208509
PubChem 15575
PubChem: Thomson Pharma 15218769
SureChEMBL SCHEMBL145757
ZINC ZINC000001569571

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