Glycols, C5-6, 1,6-hexanediol manuf., distn. lights (CED0111473)

Record Information
Version1.0
Creation Date2016-05-19 03:23:14 UTC
Update Date2026-05-14 17:31:07 UTC
Accession NumberCHEM010500
Identification
Common NameGlycols, C5-6, 1,6-hexanediol manuf., distn. lights
ClassSmall Molecule
Description
Glycols, C5-6, 1,6-hexanediol manuf., distn. lights is an organic compound with the formula C6H14O2 and an average molecular weight of 118.17 g/mol. Glycols, C5-6, 1,6-hexanediol manuf., distn. lights belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. The compound is found in or released from 28 recorded sources. Within electrical and electronic equipment, it is associated with antennas, auxiliary devices, communication cables or conductors, cores yokes or armatures, and electric hearing aids, among 10 other items. Household cleaning and consumer products include bleaching agents, cigar cigarettes, perfumes within detergents and soaps, soap detergents, and soap dispensers, plus one additional source. In the category of food, food processing and cookware, it is linked to food contact materials, processing meats, and the fermentation processes for beer as well as the preparation of vinegar, wine, or sparkling wine. Building and construction sources include fencing and tents or canopies. Recorded exposure routes for this substance include oral, inhalation, and touch. There are six recorded protein targets for Glycols, C5-6, 1,6-hexanediol manuf., distn. lights. These include the glucocorticoid receptor (NR3C1), endolysin, the Holliday junction branch migration complex subunit RuvB (ruvB), and an inhibitor of GTPase HRas (HRAS), in addition to two other proteins.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,6-DihydroxyhexaneChEBI
1,6-HexanediolChEBI
6-Hydroxy-1-hexanolChEBI
alpha,Omega-hexanediolChEBI
Hexamethylene glycolChEBI
HexamethylenediolChEBI
a,Omega-hexanediolGenerator
Α,omega-hexanediolGenerator
HexamethyleneglycolMeSH
Chemical FormulaC6H14O2
Average Molecular Mass118.174 g/mol
Monoisotopic Mass118.099 g/mol
CAS Registry Number163961-26-0
IUPAC Namehexane-1,6-diol
Traditional Name1,6-hexanediol
SMILESOCCCCCCO
InChI IdentifierInChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI KeyXXMIOPMDWAUFGU-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility84.4 g/LALOGPS
logP0.59ALOGPS
logP0.26ChemAxon
logS-0.15ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity33.27 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-05mo-9000000000-8a0b0be0f4cae16c83b3Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000x-9000000000-2e6663efe3969a9014d8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05ql-9100000000-9ca31662eb16c4ce813dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-2900000000-ec193d11914ff2201c59Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uyi-6900000000-9bbdce5bbc43fd41a6f3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aou-9000000000-5b66fe9c5138cdb13d51Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-3900000000-63d17623023e93388b23Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9800000000-06a465cc81e321928222Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00ke-9000000000-f7c6776412bcd8051fc2Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3790.0Log mg/kg[2100:6700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
496FencingBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)1.32344
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)109.534
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)2793.0
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)4791.07
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)28.4928
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)5646.56
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)5042.76
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)6733.18
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4759.94
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7726.77
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)5364.98
Click to view 3D structureDeoxyhypusine synthaseQ9GSW0Plasmodium falciparumPredicted (SEA)56.5964
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)918.232
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)66.4054
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)7120.09
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)4.9045
Click to view 3D structureDeoxyhypusine synthaseQ6AY53Rattus norvegicusPredicted (SEA)30.1276
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)6772.96
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7721.63
Lysosomal acid glucosylceramidase structureClick to view 3D structureLysosomal acid glucosylceramidaseP04062HumansPredicted (SEA)1951.6
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)34.1758
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)259.238
Click to view 3D structureNon-lysosomal glucosylceramidaseQ9HCG7HumansPredicted (SEA)361.687
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)7199.03
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplasticQ9XFS9Arabidopsis thalianaPredicted (SEA)10.1204
Concentrations
Not Available
External Links
DrugBank IDDB02210
HMDB IDHMDB0164618
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,6-Hexanediol
Chemspider IDNot Available
ChEBI ID43078
PubChem Compound ID12374
Kegg Compound IDNot Available
YMDB IDYMDB01709
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14904077
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21805184