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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL134537
CHEMBL134537
Compound Name DECANE
ChEMBL Synonyms N-Decane | Decane
Max Phase 0
Trade Names
Molecular Formula C10H22

Additional synonyms for CHEMBL134537 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCC
Standard InChI InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
Standard InChI Key DIOQZVSQGTUSAI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL134537

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
142.3 142.1722 4.93 7 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
- - 5.8 5.8 0 10 0.44

Structural Alerts

There are 8 structural alerts for CHEMBL134537. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DIOQZVSQGTUSAI-UHFFFAOYSA-N
PubChem SID: 144209079 SID: 144210654
Wikipedia Decane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL134537



ACToR 93924-07-3 73138-29-1 124-18-5 129813-66-7 63335-87-5
Brenda 21581 138675
ChEBI 41808
eMolecules 496496
EPA CompTox Dashboard DTXSID6024913
FDA SRS NK85062OIY
Human Metabolome Database HMDB0031450
IBM Patent System 697E1D226DE80567001D859FB2F6F312
LipidMaps LMFA11000568
Mcule MCULE-6071426098
MolPort MolPort-001-783-724
Nikkaji J2.505D
NMRShiftDB 20028914
PDBe D10
PubChem 15600
PubChem: Thomson Pharma 15297355
SureChEMBL SCHEMBL20870
ZINC ZINC000001648227

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