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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116943
CHEMBL116943
Compound Name PENTYLENETETRAZOL
ChEMBL Synonyms PENTAMETHYLENETETRAZOL | Pentylenetetrazol | PENTETRAZOL | CARDIAZOL
Max Phase 0
Trade Names
Molecular Formula C6H10N4

Additional synonyms for CHEMBL116943 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CCc2nnnn2CC1
Standard InChI InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
Standard InChI Key CWRVKFFCRWGWCS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL116943

Molecule Features

CHEMBL116943 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 PENTYLENETETRAZOL
The Cochrane Collaboration PENTYLENETETRAZOL

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
138.2 138.0905 0.57 0 43.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.25 .14 .14 1 10 0.53

Structural Alerts

There are no structural alerts for CHEMBL116943

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R07 - OTHER RESPIRATORY SYSTEM PRODUCTS
R07A - OTHER RESPIRATORY SYSTEM PRODUCTS
R07AB - Respiratory stimulants
R07AB03 - pentetrazol

R - RESPIRATORY SYSTEM
R07 - OTHER RESPIRATORY SYSTEM PRODUCTS
R07A - OTHER RESPIRATORY SYSTEM PRODUCTS
R07AB - Respiratory stimulants
R07AB53 - pentetrazol, combinations

ChemSpider ChemSpider:CWRVKFFCRWGWCS-UHFFFAOYSA-N
PubChem SID: 11111647 SID: 11111648 SID: 124881152 SID: 26747621 SID: 50106807 SID: 90341004
Wikipedia Pentylenetetrazol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116943



ACToR 54-95-5
ChEBI 34910
DrugCentral 3428
eMolecules 593721
EPA CompTox Dashboard DTXSID7041091
FDA SRS WM5Z385K7T
IBM Patent System 6732D2D1AABA00379C89873F22D9B122
KEGG Ligand C13692
LINCS LSM-3287
Mcule MCULE-7519359961
MolPort MolPort-001-783-580
Nikkaji J22.644K
PubChem 5917
PubChem: Thomson Pharma 15321455
SureChEMBL SCHEMBL22674
ZINC ZINC000000001905

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