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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL458616
CHEMBL458616
Compound Name 1,6-HEXANEDIOL
ChEMBL Synonyms 1,6-Hexanediol
Max Phase 0
Trade Names
Molecular Formula C6H14O2

Additional synonyms for CHEMBL458616 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCCCCCO
Standard InChI InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
Standard InChI Key XXMIOPMDWAUFGU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL458616

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
118.2 118.0994 0.66 5 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
- - -.05 -.05 0 8 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL458616. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XXMIOPMDWAUFGU-UHFFFAOYSA-N
PubChem SID: 144207648
Wikipedia 1,6-Hexanediol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL458616



ACToR 140434-69-1 629-11-8
Brenda 29252 49110
ChEBI 43078
DrugBank DB02210
eMolecules 490866
EPA CompTox Dashboard DTXSID1027265
FDA SRS ZIA319275I
IBM Patent System 77D05ACA5C321AB785A4C1A45897EB42
Mcule MCULE-8817570517
MolPort MolPort-001-012-388
Nikkaji J6.886A
NMRShiftDB 20097248
PDBe HEZ
PubChem 12374
PubChem: Thomson Pharma 15170579
SureChEMBL SCHEMBL15343
ZINC ZINC000001555566

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