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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15625
CHEMBL15625
Compound Name NITROETHANE
ChEMBL Synonyms Nitroethane | Nitro-Ethane
Max Phase 0
Trade Names
Molecular Formula C2H5NO2

Additional synonyms for CHEMBL15625 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[N+](=O)[O-]
Standard InChI InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
Standard InChI Key MCSAJNNLRCFZED-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL15625

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
75.1 75.032 0.64 1 45.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.57 - .43 .4 0 5 0.34

Structural Alerts

There are 3 structural alerts for CHEMBL15625. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MCSAJNNLRCFZED-UHFFFAOYSA-N
PubChem SID: 144209415 SID: 144213140 SID: 17389789
Wikipedia Nitroethane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15625



ACToR 79-24-3
Brenda 137596 4420 44110 5373 1093
ChEBI 16268
eMolecules 480459
EPA CompTox Dashboard DTXSID8020969
FDA SRS 6KEL3ZAU0V
IBM Patent System 1C61BA885A9B42FD2EAFB40A40BEAF48 12AAD1F83C0CDBC0D7B50D44C3CFC294
KEGG Ligand C01837
Mcule MCULE-6603591614
NMRShiftDB 10017005
PDBe NIE
PubChem 6587
PubChem: Thomson Pharma 14747328
SureChEMBL SCHEMBL35035
ZINC ZINC000008637290

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