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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL17440
CHEMBL17440
Compound Name
ChEMBL Synonyms Dodecane-1,12-Diol
Max Phase 0
Trade Names
Molecular Formula C12H26O2

Additional synonyms for CHEMBL17440 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCCCCCCCCCCCO
Standard InChI InChI=1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H, ...
Download InChI
Standard InChI Key GHLKSLMMWAKNBM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL17440

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
202.3 202.1933 2.87 11 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.01 3.01 0 14 0.51

Structural Alerts

There are 8 structural alerts for CHEMBL17440. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GHLKSLMMWAKNBM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL17440



ACToR 5675-51-4
ChemicalBook CB2703088
eMolecules 508218
EPA CompTox Dashboard DTXSID1074919
IBM Patent System 938836BA2F79C72E7317F762C32D742D
Mcule MCULE-7189041510
MolPort MolPort-002-499-660
Nikkaji J123.971F
PubChem 79758
PubChem: Thomson Pharma 15121014
SureChEMBL SCHEMBL36137
ZINC ZINC000001574339

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