Metabolite Propofol

Name

Propofol

Description

Not Available

Structure

Similar Structures

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

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01t9-4900000000-9238ef924bbbfe181bdc
Mass Spectrum (Electron Ionization)	MS	splash10-03di-2900000000-52d81dde2dccf378a450
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00p3-5900000000-e3008f7936e6fcb4adf4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-04f09f9f4a3445558294
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-2c71e9f6e685d8c70f07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-c0e80503d12f3dfff04c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-9700000000-ef93fecf64d272efa702
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9500000000-a634b354ccb9caec6720
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00p3-5900000000-e3008f7936e6fcb4adf4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-04f09f9f4a3445558294
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-2c71e9f6e685d8c70f07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-c0e80503d12f3dfff04c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-9700000000-ef93fecf64d272efa702
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9500000000-a634b354ccb9caec6720
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	149.0734608	predicted	DarkChem Lite v0.1.0
[M-H]-	138.5598058	predicted	DarkChem Lite v0.1.0
[M-H]-	148.7001608	predicted	DarkChem Lite v0.1.0
[M-H]-	144.76744	predicted	DeepCCS 1.0 (2019)
[M-H]-	149.0734608	predicted	DarkChem Lite v0.1.0
[M-H]-	138.5598058	predicted	DarkChem Lite v0.1.0
[M-H]-	148.7001608	predicted	DarkChem Lite v0.1.0
[M-H]-	144.76744	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.8474608	predicted	DarkChem Lite v0.1.0
[M+H]+	144.6142271	predicted	DarkChem Lite v0.1.0
[M+H]+	149.0566608	predicted	DarkChem Lite v0.1.0
[M+H]+	147.26515	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.8474608	predicted	DarkChem Lite v0.1.0
[M+H]+	144.6142271	predicted	DarkChem Lite v0.1.0
[M+H]+	149.0566608	predicted	DarkChem Lite v0.1.0
[M+H]+	147.26515	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.1342608	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.9871662	predicted	DarkChem Lite v0.1.0
[M+Na]+	148.6840608	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.7483	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.1342608	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.9871662	predicted	DarkChem Lite v0.1.0
[M+Na]+	148.6840608	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.7483	predicted	DeepCCS 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

Metabolite Propofol

Structure for Propofol

Collision Cross Sections (CCS)