NAV

1,2-Hexanediol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
1,2-Hexanediol
DrugBank Accession Number
DB14108
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 118.176
Monoisotopic: 118.099379691
Chemical Formula
C6H14O2
Synonyms
  • 1,2-Dihydroxyhexane
  • 5,6-Dihydroxyhexane
  • DL-1,2-Hexanediol
  • DL-Hexane-1,2-diol
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Over the Counter Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
Dr.G AQUASIS WATER VITAL SLEEPING MASKCream1 g/100mLTopicalGOWOONSESANG COSMETICS CO., LTD.2015-07-052017-09-30US flag
Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
Varecell Intensive Liposome Serum1,2-Hexanediol (3 g/100mL) + Centella asiatica (0.1 g/100mL) + Tremella fuciformis whole (0.2 g/100mL)LiquidTopicalD&S Cosmedique Co.Ltd2021-09-02Not applicableUS flag
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
Dr.G AQUASIS WATER VITAL SLEEPING MASK1,2-Hexanediol (1 g/100mL)CreamTopicalGOWOONSESANG COSMETICS CO., LTD.2015-07-052017-09-30US flag
Varecell Intensive Liposome Serum1,2-Hexanediol (3 g/100mL) + Centella asiatica (0.1 g/100mL) + Tremella fuciformis whole (0.2 g/100mL)LiquidTopicalD&S Cosmedique Co.Ltd2021-09-02Not applicableUS flag

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Fatty alcohols
Alternative Parents
Secondary alcohols / 1,2-diols / Primary alcohols / Hydrocarbon derivatives
Substituents
1,2-diol / Alcohol / Aliphatic acyclic compound / Fatty alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
TR046Y3K1G
CAS number
6920-22-5
InChI Key
FHKSXSQHXQEMOK-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3
IUPAC Name
hexane-1,2-diol
SMILES
CCCCC(O)CO

References

General References
Not Available
ChemSpider
85137
RxNav
1362584

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
CreamTopical1 g/100mL
LiquidTopical
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility178.0 mg/mLALOGPS
logP0.41ALOGPS
logP0.62Chemaxon
logS0.18ALOGPS
pKa (Strongest Acidic)14.27Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity32.7 m3·mol-1Chemaxon
Polarizability14.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-9100000000-b87c2033fdfe3e303752
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-9800000000-923c6354b7112397358c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-9000000000-75aa91c63008ea707cfc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-ce89ab26beecef11585d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-c34d605365a396b8ec44
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4a82dfa9f8ba20db4484
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.6355
predicted
DeepCCS 1.0 (2019)
[M+H]+132.0537
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.41997
predicted
DeepCCS 1.0 (2019)

Drug created at June 21, 2018 16:54 / Updated at June 12, 2020 16:53