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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45211
CHEMBL45211
Compound Name ACETONITRILE
ChEMBL Synonyms Acetonitrile
Max Phase 0
Trade Names
Molecular Formula C2H3N

Additional synonyms for CHEMBL45211 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC#N
Standard InChI InChI=1S/C2H3N/c1-2-3/h1H3
Standard InChI Key WEVYAHXRMPXWCK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45211

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
41.1 41.0265 0.04 0 23.79 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.33 -.33 0 3 0.38

Structural Alerts

There are no structural alerts for CHEMBL45211

Compound Cross References

ChemSpider ChemSpider:WEVYAHXRMPXWCK-UHFFFAOYSA-N
PubChem SID: 144209679 SID: 17390066
Wikipedia Acetonitrile

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45211



ACToR 75-05-8 54841-72-4 26809-02-9
Brenda 981 164509 113193 48782
ChEBI 38472
eMolecules 474536
EPA CompTox Dashboard DTXSID7020009
FDA SRS Z072SB282N
Human Metabolome Database HMDB0061869
IBM Patent System A1203FB7272A05D7A6B7406B745C1F6C
Mcule MCULE-8803543318
Nikkaji J2.371.304G J1.438I
NMRShiftDB 10017065
PDBe CCN
PubChem 6342
PubChem: Thomson Pharma 15296842
SureChEMBL SCHEMBL77

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