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Record Information
Version4.0
Creation Date2012-09-06 15:16:50 UTC
Update Date2017-09-22 02:17:55 UTC
HMDB IDHMDB0014657
Secondary Accession Numbers
  • HMDB14657
Metabolite Identification
Common NameBentoquatam
DescriptionBentoquatam is a topical medication intended to act as a shield against exposure to the irritating substance urushiol, found in plants such as poison ivy or poison oak. Bentoquatam contains bentonite, a clay, and is only effective as long as the film is visible on the skin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaAl2H8O6Si
Average Molecular Weight186.106
Monoisotopic Molecular Weight185.9720915
IUPAC Namesilanedione dialumane tetrahydrate
Traditional Namesilica dialumane tetrahydrate
CAS Registry Number1340-69-8
SMILES
O.O.O.O.[Al].[Al].O=[Si]=O
InChI Identifier
InChI=1S/2Al.O2Si.4H2O/c;;1-3-2;;;;/h;;;4*1H2
InChI KeyWSBDPOPHGKLNEP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as post-transition metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a post-transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassPost-transition metal organides
Sub ClassPost-transition metal oxides
Direct ParentPost-transition metal oxides
Alternative Parents
Substituents
  • Post-transition metal oxide
  • Inorganic oxide
  • Inorganic salt
  • Inorganic metalloid salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug
Biofunction
  • Skin protectant, barrier (topical)
Application
  • Pharmaceutical
Cellular locations
  • Membrane (predicted from logP)
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.66ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.89 m3·mol-1ChemAxon
Polarizability3.28 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB00516 details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB00516 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00516
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID451302
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBentoquatam
NuGOwiki LinkHMDB0014657
METLIN IDNot Available
PubChem Compound517273
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Scott MJ, Heumann MA, DeBruyckere DM, Brundage TW, Kohn MA: The feasibility of using skin protectant products and education to prevent poison oak. Wilderness Environ Med. 2002 Fall;13(3):206-8. [PubMed:12353598 ]