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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16102
CHEMBL16102
Compound Name PENTANE
ChEMBL Synonyms N-Pentane | Pentane
Max Phase 0
Trade Names
Molecular Formula C5H12

Additional synonyms for CHEMBL16102 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC
Standard InChI InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
Standard InChI Key OFBQJSOFQDEBGM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16102

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
72.2 72.0939 2.65 2 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
- - 3.26 3.26 0 5 0.47

Structural Alerts

There are no structural alerts for CHEMBL16102

Compound Cross References

ChemSpider ChemSpider:OFBQJSOFQDEBGM-UHFFFAOYSA-N
PubChem SID: 144204636 SID: 144207446 SID: 17388845
Wikipedia Pentane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16102



ACToR 68476-55-1 64771-72-8 102056-77-9 70955-08-7 68333-81-3 109-66-0 68647-60-9 68475-60-5 68476-43-7
Brenda 96258 20454 138673
ChEBI 37830
eMolecules 483588
EPA CompTox Dashboard DTXSID2025846
FDA SRS 4FEX897A91
Human Metabolome Database HMDB0029603
LipidMaps LMFA11000583
Mcule MCULE-4643148765
Nikkaji J15I
NMRShiftDB 7986
PDBe LNK
PubChem 8003
PubChem: Thomson Pharma 15296888
SureChEMBL SCHEMBL1234
ZINC ZINC000001698513

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