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Record Information
Version3.6
Creation Date2012-09-06 15:16:50 UTC
Update Date2016-02-11 01:29:23 UTC
HMDB IDHMDB14657
Secondary Accession NumbersNone
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 FormulaAl2H2O6Si
Average Molecular Weight180.0609
Monoisotopic Molecular Weight179.925141211
IUPAC Nameoxo[(oxoalumanyl)oxy]alumane silanedione hydrate
Traditional Namealuminium oxide silica hydrate
CAS Registry Number1340-69-8
SMILES
O.O=[Si]=O.O=[Al]O[Al]=O
InChI Identifier
InChI=1S/2Al.O2Si.H2O.3O/c;;1-3-2;;;;/h;;;1H2;;;
InChI KeyInChIKey=SVPXDRXYRYOSEX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as metalloid aluminates. These are inorganic compounds in which the largest oxoanion is aluminate, and in which the heaviest atom not in an oxoanion is a metalloid metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMetalloid oxoanionic compounds
Sub ClassMetalloid aluminates
Direct ParentMetalloid aluminates
Alternative Parents
Substituents
  • Aluminate
  • Metalloid aluminate
  • Inorganic oxide
  • Inorganic metalloid salt
  • Acyclic compound
Molecular FrameworkAcyclic compounds
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
logP2.47ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity4.24 m3·mol-1ChemAxon
Polarizability6.44 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00516
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00516
  • Not Applicable
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 LinkHMDB14657
Metagene LinkHMDB14657
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. [12353598 ]