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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL135416
CHEMBL135416
Compound Name PROPANE
ChEMBL Synonyms E944 | PROPANE
Max Phase 0
Trade Names
Molecular Formula C3H8

Additional synonyms for CHEMBL135416 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC
Standard InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
Standard InChI Key ATUOYWHBWRKTHZ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL135416

Molecule Features

CHEMBL135416 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 PROPANE
The Cochrane Collaboration PROPANE

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
44.1 44.0626 1.42 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.24 2.24 0 3 0.39

Structural Alerts

There are no structural alerts for CHEMBL135416

Compound Cross References

ChemSpider ChemSpider:ATUOYWHBWRKTHZ-UHFFFAOYSA-N
Wikipedia Propane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL135416



ACToR 68476-49-3 68606-26-8 68527-16-2 68476-40-4 68475-58-1 74-98-6 68920-07-0
Brenda 107585 7275
ChEBI 32879
ChemicalBook CB2194886
eMolecules 495596
EPA CompTox Dashboard DTXSID5026386
FDA SRS T75W9911L6
Human Metabolome Database HMDB0031630
Mcule MCULE-7179517367
Nikkaji J2.385J J1.530.844C
NMRShiftDB 21284
PDBe TME
PubChem 6334
PubChem: Thomson Pharma 15218585
Rhea 32879
SureChEMBL SCHEMBL1021

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