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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106398
CHEMBL2106398
Compound Name ISOBUTANE
ChEMBL Synonyms ISOBUTANE
Max Phase 0
Trade Names
Molecular Formula C4H10

Additional synonyms for CHEMBL2106398 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C
Standard InChI InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
Standard InChI Key NNPPMTNAJDCUHE-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106398

Molecule Features

CHEMBL2106398 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 ISOBUTANE
The Cochrane Collaboration ISOBUTANE

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
58.1 58.0783 1.66 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
- - 2.59 2.59 0 4 0.4

Structural Alerts

There are no structural alerts for CHEMBL2106398

Compound Cross References

ChemSpider ChemSpider:NNPPMTNAJDCUHE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106398



ACToR 75-28-5 100494-20-0
Brenda 109067 91118
ChEBI 30363
ChemicalBook CB4310831
eMolecules 495579
EPA CompTox Dashboard DTXSID1026401
FDA SRS BXR49TP611
Mcule MCULE-6616676274
MolPort MolPort-001-785-789
Nikkaji J4.159I
PubChem 6360
PubChem: Thomson Pharma 15146256
SureChEMBL SCHEMBL768
ZINC ZINC000008214586

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