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
- Propofol 4-OH-propofol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.3832995 predictedDarkChem Lite v0.1.0 [M-H]- 153.3902995 predictedDarkChem Lite v0.1.0 [M-H]- 153.3832995 predictedDarkChem Lite v0.1.0 [M-H]- 153.3902995 predictedDarkChem Lite v0.1.0 [M-H]- 148.11946 predictedDeepCCS 1.0 (2019) [M-H]- 148.11946 predictedDeepCCS 1.0 (2019) [M+H]+ 153.4753995 predictedDarkChem Lite v0.1.0 [M+H]+ 155.6415995 predictedDarkChem Lite v0.1.0 [M+H]+ 153.4753995 predictedDarkChem Lite v0.1.0 [M+H]+ 155.6415995 predictedDarkChem Lite v0.1.0 [M+H]+ 150.47748 predictedDeepCCS 1.0 (2019) [M+H]+ 150.47748 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.7817995 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.6616995 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.7817995 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.6616995 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.31122 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.31122 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.992 mg/mL ALOGPS logP 2.99 ALOGPS logP 3.86 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 10.09 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 58.4 m3·mol-1 Chemaxon Polarizability 22.55 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon