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ChEMBL Statistics
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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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:XXMIOPMDWAUFGU-UHFFFAOYSA-N
Wikipedia 1,6-Hexanediol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL458616



ACToR 140434-69-1 629-11-8
ChEBI 43078
DrugBank DB02210
eMolecules 490866
FDA SRS ZIA319275I
IBM Patent System 77D05ACA5C321AB785A4C1A45897EB42
MolPort MolPort-001-012-388
Nikkaji J6.886A
NMRShiftDB 20097248
PDBe HEZ
PubChem 12374
PubChem: Thomson Pharma 15170579
SureChEMBL SCHEMBL15343
ZINC ZINC01555566

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