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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104293
CHEMBL2104293
Compound Name HEXYLENE GLYCOL
ChEMBL Synonyms HEXYLENE GLYCOL
Max Phase 0
Trade Names
Molecular Formula C6H14O2

Additional synonyms for CHEMBL2104293 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)CC(C)(C)O
Standard InChI InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
Standard InChI Key SVTBMSDMJJWYQN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104293

Molecule Features

CHEMBL2104293 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov HEXYLENE GLYCOL
The Cochrane Collaboration HEXYLENE GLYCOL

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
118.2 118.0994 0.53 2 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
- - .03 .03 0 8 0.55

Structural Alerts

There are no structural alerts for CHEMBL2104293

Compound Cross References

ChemSpider ChemSpider:SVTBMSDMJJWYQN-UHFFFAOYSA-N
PubChem SID: 144209173 SID: 144213135

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104293



ACToR 95327-32-5 99210-90-9 107-41-5
Brenda 169898 31739
ChEBI 62995
ChemicalBook CB5353705
eMolecules 478749
EPA CompTox Dashboard DTXSID5021885
IBM Patent System D45852981CACD6ACE424DB109FEE0B5C
Mcule MCULE-5281049691
MolPort MolPort-003-925-933
Nikkaji J3.614E
NMRShiftDB 20050117
PubChem 7870
PubChem: Thomson Pharma 15218863
SureChEMBL SCHEMBL19379

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