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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 2.93 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
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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