ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL233248
CHEMBL233248
Compound Name ALLYL ISOTHIOCYANATE
ChEMBL Synonyms ALLYL ISOTHIOCYANATE | MUSTARD OIL
Max Phase 0
Trade Names
Molecular Formula C4H5NS

Additional synonyms for CHEMBL233248 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=CCN=C=S
Standard InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Standard InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL233248

Molecule Features

CHEMBL233248 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ALLYL ISOTHIOCYANATE
The Cochrane Collaboration ALLYL ISOTHIOCYANATE

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
99.2 99.0143 1.63 2 44.45 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.51 2.51 0 6 0.3

Structural Alerts

There are 13 structural alerts for CHEMBL233248. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZOJBYZNEUISWFT-UHFFFAOYSA-N
PubChem SID: 144204716 SID: 144209447 SID: 144213207 SID: 17390054
Wikipedia Allyl_isothiocyanate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL233248



ACToR 8007-40-7 107231-30-1 57-06-7
BindingDB 50203072
Brenda 199232 144963 11489 27136 160620
ChEBI 73224
eMolecules 476268
EPA CompTox Dashboard DTXSID3020047
FDA SRS BN34FX42G3
Guide to Pharmacology 2420
Human Metabolome Database HMDB0005843
IBM Patent System 1616AE41E2673C13DD85E62358D3CBAF
KEGG Ligand C19317
Mcule MCULE-3404572895
Metabolights MTBLC73224
MolPort MolPort-001-769-093
Nikkaji J1.165G
NMRShiftDB 10009085
PubChem 5971
PubChem: Thomson Pharma 14891411
SureChEMBL SCHEMBL41581
ZINC ZINC000001687017

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