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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL48802
CHEMBL48802
Compound Name SULFORAPHANE
ChEMBL Synonyms 4-(Methylsulfinyl)Butyl Isothiocyanate
Max Phase 0
Trade Names
Molecular Formula C6H11NOS2

Additional synonyms for CHEMBL48802 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[S+]([O-])CCCCN=C=S
Standard InChI InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
Standard InChI Key SUVMJBTUFCVSAD-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL48802

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
177.3 177.0282 1.16 5 80.73 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .41 .41 0 10 0.36

Structural Alerts

There are 17 structural alerts for CHEMBL48802. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SUVMJBTUFCVSAD-UHFFFAOYSA-N
Wikipedia Sulforaphane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL48802



ACToR 4478-93-7
Brenda 160663 6941
ChEBI 47807
eMolecules 1989112
EPA CompTox Dashboard DTXSID8036732
Guide to Pharmacology 6569
Human Metabolome Database HMDB0005792
IBM Patent System 8F12C8FBDED843A32B50EAAD06A58421
LINCS LSM-4919
Metabolights MTBLC47807
MolPort MolPort-003-850-350
Nikkaji J13.479A
PubChem 5350
PubChem: Drugs of the Future 125299306
PubChem: Thomson Pharma 15120565
SureChEMBL SCHEMBL105202

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