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ChEMBL Statistics
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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

Structural Alerts

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

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

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
ChEBI 28217
eMolecules 474886
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 ZINC00901212

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