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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL335900
CHEMBL335900
Compound Name NONANE
ChEMBL Synonyms N-Nonane | Nonane
Max Phase 0
Trade Names
Molecular Formula C9H20

Additional synonyms for CHEMBL335900 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCC
Standard InChI InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
Standard InChI Key BKIMMITUMNQMOS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL335900

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
128.3 128.1565 4.48 6 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
- - 5.29 5.29 0 9 0.46

Structural Alerts

There are 6 structural alerts for CHEMBL335900. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BKIMMITUMNQMOS-UHFFFAOYSA-N
PubChem SID: 144208677 SID: 144213465 SID: 17388847
Wikipedia Nonane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL335900



ACToR 111-84-2 61193-19-9
Brenda 138674 191530
ChEBI 32892
eMolecules 495696
EPA CompTox Dashboard DTXSID9025796
FDA SRS T9W3VH6G10
Human Metabolome Database HMDB0029595
IBM Patent System 1808E66DE955CE8FE1AC8E591A3827B5
LipidMaps LMFA11000579
Mcule MCULE-1865327912
Metabolights MTBLC32892
MolPort MolPort-003-929-477
Nikkaji J34.957G
NMRShiftDB 10006098
PDBe DD9
PubChem 8141
PubChem: Thomson Pharma 15218962
SureChEMBL SCHEMBL23798
ZINC ZINC000001698517

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