4-Hydroxypropofol (CHEM022042)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:18:24 UTC
Update Date2016-11-09 01:17:25 UTC
Accession NumberCHEM022042
Identification
Common Name4-Hydroxypropofol
ClassSmall Molecule
DescriptionA hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,6-Bis(1-methylethyl)-1,4-benzenediolChEBI
2,6-Bis(propan-2-yl)benzene-1,4-diolChEBI
2,6-Diisopropyl-1,4-benzenediolChEBI
2,6-Diisopropylbenzene-1,4-diolChEBI
2,6-DiisopropylhydroquinoneChEBI
Chemical FormulaC12H18O2
Average Molecular Mass194.270 g/mol
Monoisotopic Mass194.131 g/mol
CAS Registry NumberNot Available
IUPAC Name2,6-bis(propan-2-yl)benzene-1,4-diol
Traditional Name2,6-diisopropylbenzene-1,4-diol
SMILESCC(C)C1=CC(O)=CC(C(C)C)=C1O
InChI IdentifierInChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3
InChI KeyUFWIJKBKROBWTG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.99 g/LALOGPS
logP2.99ALOGPS
logP3.86ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.09ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.4 m³·mol⁻¹ChemAxon
Polarizability22.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-1900000000-0acaadf3b241ed7ab165Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-7098000000-2de0b0eab913992877deSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-3efadb5ddb8ced1137efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-1900000000-5abbefcd14f558b75f04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9400000000-e4832174f4e77dcadacaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e37d4f27ca4fb72868edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-0fbef986586ffbfec459Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0hgo-6900000000-5301908ab3abb37833c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8ba12c31a110cd8aedcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-1900000000-cfd90a4374b9ddf571a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9400000000-2a20d873e35a972f1cf8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-c3ede4c1eb6b090e0d1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-f88b4e8ab5993cd5b262Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9400000000-2ad7782232350425ea6bSpectrum
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 IDHMDB0014018
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 ID2282600
ChEBI ID145211
PubChem Compound ID3014064
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10534314
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10923860
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11135730
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=15268977
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=17620218
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22006347
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23527701
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25710017
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=30352244