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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452683
CHEMBL452683
Compound Name NEROL
ChEMBL Synonyms Nerol
Max Phase 0
Trade Names
Molecular Formula C10H18O

Additional synonyms for CHEMBL452683 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC\C(=C/CO)\C)C
Standard InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1 ...
Download InChI
Standard InChI Key GLZPCOQZEFWAFX-YFHOEESVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL452683

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
154.3 154.1358 2.67 4 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
- - 2.94 2.94 0 11 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL452683. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GLZPCOQZEFWAFX-YFHOEESVSA-N
PubChem SID: 144209227 SID: 144210860 SID: 26757534
Wikipedia Nerol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452683



ACToR 106-25-2 624-15-7 106-24-1
BindingDB 50036946
Brenda 2280 168340 84017
ChEBI 29452
eMolecules 493348
EPA CompTox Dashboard DTXSID3026728
FDA SRS 38G5P53250
Human Metabolome Database HMDB0005812
KEGG Ligand C09871
LipidMaps LMPR0102010010
Metabolights MTBLC29452
MolPort MolPort-003-928-873
Nikkaji J3.241G
NMRShiftDB 10018379
PubChem 643820
PubChem: Thomson Pharma 15291627
SureChEMBL SCHEMBL19825
ZINC ZINC000012405252

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