Metabolite Propofol
- Name
- Propofol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 178.2707
Monoisotopic: 178.135765198 - Chemical Formula
- C12H18O
- InChI Key
- OLBCVFGFOZPWHH-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
- IUPAC Name
- 2,6-bis(propan-2-yl)phenol
- SMILES
- CC(C)C1=CC=CC(C(C)C)=C1O
- Reactions
- Fospropofol Propofol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.0734608 predictedDarkChem Lite v0.1.0 [M-H]- 138.5598058 predictedDarkChem Lite v0.1.0 [M-H]- 148.7001608 predictedDarkChem Lite v0.1.0 [M-H]- 144.76744 predictedDeepCCS 1.0 (2019) [M-H]- 149.0734608 predictedDarkChem Lite v0.1.0 [M-H]- 138.5598058 predictedDarkChem Lite v0.1.0 [M-H]- 148.7001608 predictedDarkChem Lite v0.1.0 [M-H]- 144.76744 predictedDeepCCS 1.0 (2019) [M+H]+ 148.8474608 predictedDarkChem Lite v0.1.0 [M+H]+ 144.6142271 predictedDarkChem Lite v0.1.0 [M+H]+ 149.0566608 predictedDarkChem Lite v0.1.0 [M+H]+ 147.26515 predictedDeepCCS 1.0 (2019) [M+H]+ 148.8474608 predictedDarkChem Lite v0.1.0 [M+H]+ 144.6142271 predictedDarkChem Lite v0.1.0 [M+H]+ 149.0566608 predictedDarkChem Lite v0.1.0 [M+H]+ 147.26515 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.1342608 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.9871662 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.6840608 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.7483 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.1342608 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.9871662 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.6840608 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.7483 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014956
- KEGG Compound
- C07523
- ChemSpider
- 4774
- BindingDB
- 50058046
- ChEBI
- 44915
- ChEMBL
- CHEMBL526
- ZINC
- ZINC000000968303
- PharmGKB
- PA451141
- PDBe Ligand
- PFL
- Wikipedia
- Propofol
- Predicted Properties
Property Value Source Water Solubility 0.158 mg/mL ALOGPS logP 3.81 ALOGPS logP 4.16 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 10.98 Chemaxon pKa (Strongest Basic) -5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 56.42 m3·mol-1 Chemaxon Polarizability 21.61 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon