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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL445612
CHEMBL445612
Compound Name ACRYLONITRILE
ChEMBL Synonyms Acrylonitrile
Max Phase 0
Trade Names
Molecular Formula C3H3N

Additional synonyms for CHEMBL445612 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=CC#N
Standard InChI InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
Standard InChI Key NLHHRLWOUZZQLW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL445612

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
53.1 53.0265 0.74 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
- - .17 .17 0 4 0.37

Structural Alerts

There are 4 structural alerts for CHEMBL445612. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NLHHRLWOUZZQLW-UHFFFAOYSA-N
PubChem SID: 144209274 SID: 144213268 SID: 17390062
Wikipedia Acrylonitrile

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL445612



ACToR 107-13-1 25014-41-9
Brenda 1749
ChEBI 28217
eMolecules 474886
EPA CompTox Dashboard DTXSID5020029
FDA SRS MP1U0D42PE
IBM Patent System 9D3A3E9D336C0C905D9CCFB46F19980D
KEGG Ligand C01998
Mcule MCULE-8176403366
MolPort MolPort-001-787-951
Nikkaji J4.055J J1.971.960J
NMRShiftDB 10015855
PDBe 6AC
PubChem 7855
PubChem: Thomson Pharma 14747282
SureChEMBL SCHEMBL14899 SCHEMBL16594932
ZINC ZINC000000901212

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