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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454517
CHEMBL454517
Compound Name 2-NONANOL
ChEMBL Synonyms 2-Nonanol
Max Phase 0
Trade Names
Molecular Formula C9H20O

Additional synonyms for CHEMBL454517 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC(C)O
Standard InChI InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3
Standard InChI Key NGDNVOAEIVQRFH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454517

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
144.3 144.1514 2.73 6 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.23 3.23 0 10 0.57

Structural Alerts

There are 5 structural alerts for CHEMBL454517. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NGDNVOAEIVQRFH-UHFFFAOYSA-N
Wikipedia 2-Nonanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454517



ACToR 628-99-9
Brenda 32047
ChEBI 78304
eMolecules 529988
EPA CompTox Dashboard DTXSID60862323
Human Metabolome Database HMDB0033916
IBM Patent System 6695F497AF172EC15A189458EBF23D93
LipidMaps LMFA05000619
Mcule MCULE-5218382339
Metabolights MTBLC78304
MolPort MolPort-001-759-249
Nikkaji J96.506E
PubChem 12367
PubChem: Thomson Pharma 15297377
SureChEMBL SCHEMBL162308

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