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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:12:09 UTC
Update Date2021-09-26 23:12:31 UTC
HMDB IDHMDB0256665
Secondary Accession NumbersNone
Metabolite Identification
Common NamePolidocanol
DescriptionPolidocanol belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). Based on a literature review a significant number of articles have been published on Polidocanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Polidocanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Polidocanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
DODECYL nona ethylene glycol etherChEBI
Nonaethylene glycol monododecyl etherChEBI
Nonaethylene glycol monolauryl etherChEBI
Dodecyl nonaoxyethylene etherMeSH
Dodecylnonaoxyethylene glycol monoetherMeSH
Chemical FormulaC30H62O10
Average Molecular Weight582.8073
Monoisotopic Molecular Weight582.434298204
IUPAC Name3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol
Traditional Namepolidocanol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI Identifier
InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3
InChI KeyONJQDTZCDSESIW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentPolyethylene glycols
Alternative Parents
Substituents
  • Polyethylene glycol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06811
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID570993
KEGG Compound IDC13493
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPolidocanol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID46859
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1308981
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]