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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL134702
CHEMBL134702
Compound Name BUTANE
ChEMBL Synonyms E943a | BUTANE
Max Phase 1
Trade Names
Molecular Formula C4H10

Additional synonyms for CHEMBL134702 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC
Standard InChI InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
Standard InChI Key IJDNQMDRQITEOD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL134702

Molecule Features

CHEMBL134702 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA0ClinicalTrials

Clinical Data

ClinicalTrials.gov BUTANE
The Cochrane Collaboration BUTANE

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
58.1 58.0783 2.2 1 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
- - 2.75 2.75 0 4 0.43

Structural Alerts

There are no structural alerts for CHEMBL134702

Compound Cross References

ChemSpider ChemSpider:IJDNQMDRQITEOD-UHFFFAOYSA-N
Wikipedia Butane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL134702



ACToR 68514-31-8 68476-42-6 68475-59-2 106-97-8
Brenda 15670 13739
ChEBI 37808
eMolecules 486805
EPA CompTox Dashboard DTXSID7024665
FDA SRS 6LV4FOR43R
Nikkaji J4.041J
NMRShiftDB 21288
PDBe NBU
PubChem 7843
PubChem: Thomson Pharma 15264702
Rhea 37808
SureChEMBL SCHEMBL3593
ZINC ZINC000008214510

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