Polyquaternium-10 (CHEM021154)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 02:59:52 UTC
Update Date2016-10-28 10:03:09 UTC
Accession NumberCHEM021154
Identification
Common NamePolyquaternium-10
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Cosmetic Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Polyquaternium 10MeSH
Polyquaternium-10MeSH
PQ10 CompoundMeSH
PQ-10 PolymerMeSH
Chemical FormulaC25H50ClNO16
Average Molecular Mass656.120 g/mol
Monoisotopic Mass655.282 g/mol
CAS Registry NumberNot Available
IUPAC Name[3-(2-{[(2R,3R,4S,5S,6R)-2,4-dihydroxy-5-{[(3R,4R,5R,6R)-3-hydroxy-4,5-bis(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(hydroxymethoxy)methyl]oxan-3-yl]oxy}ethoxy)-2-hydroxypropyl]trimethylazanium chloride
Traditional Name[3-(2-{[(2R,3R,4S,5S,6R)-2,4-dihydroxy-5-{[(3R,4R,5R,6R)-3-hydroxy-4,5-bis(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(hydroxymethoxy)methyl]oxan-3-yl]oxy}ethoxy)-2-hydroxypropyl]trimethylazanium chloride
SMILES[Cl-].[H]C(O)(COCCO[C@@]1([H])[C@]([H])(O)O[C@]([H])(COCO)[C@@]([H])(OC2([H])O[C@]([H])(CO)[C@@]([H])(OCCO)[C@]([H])(OCCO)[C@@]2([H])O)[C@]1([H])O)C[N+](C)(C)C
InChI IdentifierInChI=1S/C25H50NO16.ClH/c1-26(2,3)10-15(31)12-35-8-9-39-23-18(32)20(17(13-36-14-30)40-24(23)34)42-25-19(33)22(38-7-5-28)21(37-6-4-27)16(11-29)41-25;/h15-25,27-34H,4-14H2,1-3H3;1H/q+1;/p-1/t15?,16-,17-,18+,19-,20-,21-,22-,23-,24-,25?;/m1./s1
InChI KeyFQOVCYRTDMQFLY-QZUVRZIUSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Choline
  • Oxane
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Secondary alcohol
  • Hemiacetal
  • 1,2-aminoalcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Acetal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Organic zwitterion
  • Primary alcohol
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.12 g/LALOGPS
logP-3.7ALOGPS
logP-8.9ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)11.27ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area235.68 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity151.97 m³·mol⁻¹ChemAxon
Polarizability64.6 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fki-0109124000-b7d49f54c872a5c692d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-1329100000-0f68635208e50c5a77b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-2449110000-c83886a1ea669e576843Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-9282304000-59446e21d294280b2c5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0imr-9232202000-800674c19ca4d9e59868Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fu-9261100000-0d6ea79a5ee0202f9323Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID71307057
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available