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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL151649
CHEMBL151649
Compound Name PHENETHYLISOTHIOCYANATE
ChEMBL Synonyms Phenethylisothiocyanate | Phenethyl Isothiocyanate | Phenylethyl Isothiocyanate
Max Phase 0
Trade Names
Molecular Formula C9H9NS

Additional synonyms for CHEMBL151649 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES S=C=NCCc1ccccc1
Standard InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
Standard InChI Key IZJDOKYDEWTZSO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL151649

Metabolites for CHEMBL151649

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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
163.2 163.0456 2.92 3 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
- - 3.47 3.47 1 11 0.51

Structural Alerts

There are 9 structural alerts for CHEMBL151649. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IZJDOKYDEWTZSO-UHFFFAOYSA-N
PubChem SID: 124400 SID: 144207298
Wikipedia Phenethyl_isothiocyanate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL151649



ACToR 2257-09-2
BindingDB 50240850
Brenda 6962 160618 18724 78350
ChEBI 351346
DrugBank DB12695
eMolecules 492210
EPA CompTox Dashboard DTXSID5021120
FDA SRS 6U7TFK75KV
Human Metabolome Database HMDB0038445
IBM Patent System 7221FF640C2591507709794B5EB90B04
LINCS LSM-4926
Mcule MCULE-7681211375
Metabolights MTBLC351346
MolPort MolPort-000-146-876
Nikkaji J41.504I
NMRShiftDB 20209719
PubChem 16741
PubChem: Thomson Pharma 15321771
SureChEMBL SCHEMBL156960
ZINC ZINC000002022074

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