Metabolite 4-OH-propofol

Name
4-OH-propofol
Description
Not Available
Structure
Synonyms
Not Available
UNII
VA35VY5XPX
CAS number
Not Available
Weight
Average: 194.2701
Monoisotopic: 194.13067982
Chemical Formula
C12H18O2
InChI Key
UFWIJKBKROBWTG-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3
IUPAC Name
2,6-bis(propan-2-yl)benzene-1,4-diol
SMILES
CC(C)C1=CC(O)=CC(C(C)C)=C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002f-1900000000-0acaadf3b241ed7ab165
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-3c60142eae31dc09c129
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-98fdd05437e46e39399a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f81-1900000000-a6168f8f807f0a617526
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-218d47ebf0d746c56a1f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-8900000000-e5ce4200cc22b50f0b0d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-4900000000-d466158242f0d46eeadb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-153.3832995
predicted
DarkChem Lite v0.1.0
[M-H]-153.3902995
predicted
DarkChem Lite v0.1.0
[M-H]-153.3832995
predicted
DarkChem Lite v0.1.0
[M-H]-153.3902995
predicted
DarkChem Lite v0.1.0
[M-H]-148.11946
predicted
DeepCCS 1.0 (2019)
[M-H]-148.11946
predicted
DeepCCS 1.0 (2019)
[M+H]+153.4753995
predicted
DarkChem Lite v0.1.0
[M+H]+155.6415995
predicted
DarkChem Lite v0.1.0
[M+H]+153.4753995
predicted
DarkChem Lite v0.1.0
[M+H]+155.6415995
predicted
DarkChem Lite v0.1.0
[M+H]+150.47748
predicted
DeepCCS 1.0 (2019)
[M+H]+150.47748
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.7817995
predicted
DarkChem Lite v0.1.0
[M+Na]+153.6616995
predicted
DarkChem Lite v0.1.0
[M+Na]+153.7817995
predicted
DarkChem Lite v0.1.0
[M+Na]+153.6616995
predicted
DarkChem Lite v0.1.0
[M+Na]+158.31122
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.31122
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.992 mg/mLALOGPS
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 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity58.4 m3·mol-1Chemaxon
Polarizability22.55 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon