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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2023-02-21 17:18:20 UTC

HMDB ID

HMDB0014956

Secondary Accession Numbers

HMDB14956

Metabolite Identification

Common Name

Propofol

Description

Propofol is an intravenous anaesthetic agent used for induction and maintenance of general anaesthesia. IV administration of propfol is used to induce unconsciousness after which anaesthesia may be maintained using a combination of medications. Recovery from propofol-induced anaesthesia is generally rapid and associated with less frequent side effects (e.g. drowsiness, nausea, vomiting) than with thiopental, methohexital, and etomidate. Propofol may be used prior to diagnostic procedures requiring anaesthesia, in the management of refractory status epilepticus, and for induction and/or maintenance of anaesthesia prior to and during surgeries.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014956
     RDKit          3D
Propofol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.4622    0.4307    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    1.0630    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    2.0815    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.0390    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.2439    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.2425    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.9468    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -0.6539   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -0.3328   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -1.5504   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.5902   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.3415   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.6015   -0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -0.4088    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.1305    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.2549    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.5890   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.0654    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    3.0799    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    1.8402    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -1.5035    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -3.2382    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.7111    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    0.2583   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -2.3555   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -1.9459   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.2298   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    1.6674   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    0.4060   -2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    0.4917   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    2.4321   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
M  END

HMDB0014956
     RDKit          3D
Propofol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.4622    0.4307    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    1.0630    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    2.0815    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.0390    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.2439    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.2425    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.9468    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -0.6539   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -0.3328   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -1.5504   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.5902   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.3415   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.6015   -0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -0.4088    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.1305    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.2549    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.5890   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.0654    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    3.0799    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    1.8402    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -1.5035    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -3.2382    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.7111    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    0.2583   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -2.3555   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -1.9459   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.2298   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    1.6674   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    0.4060   -2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    0.4917   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    2.4321   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 818                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  O   UNK     0       7.081   2.071   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.748   0.531   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   0.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.415  -0.239   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.748  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   0.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748  -1.779   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082  -0.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748   2.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -0.239   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   2.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081  -2.549   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    4    9   10                                                  
CONECT    3    5   11   12                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    1    4    5                                                  
CONECT    7    4   13                                                       
CONECT    8    5   13                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0014956
HETATM    1  C1  UNL     1      -3.462   0.431   0.930  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.124   1.063   0.579  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.838   2.081   1.666  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.092   0.039   0.434  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.329  -1.244   0.887  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.353  -2.242   0.768  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.860  -1.947   0.192  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.080  -0.654  -0.260  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.372  -0.333  -0.877  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.230  -1.550  -1.133  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.257   0.590  -2.063  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.124   0.341  -0.147  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.422   1.601  -0.618  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.704  -0.409   0.251  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.404   0.131   1.991  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.210   1.255   0.870  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.230   1.589  -0.416  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.778   2.065   1.992  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.097   3.080   1.214  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.467   1.840   2.533  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.280  -1.503   1.346  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.560  -3.238   1.133  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.634  -2.711   0.096  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.954   0.258  -0.099  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.640  -2.356  -1.633  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.575  -1.946  -0.170  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.094  -1.230  -1.735  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.412   1.667  -1.782  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.090   0.406  -2.808  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.285   0.492  -2.559  1.00  0.00           H  
HETATM   31  H18 UNL     1      -0.100   2.432  -0.582  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5    5   12
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9   12   12
CONECT    9   10   11   24
CONECT   10   25   26   27
CONECT   11   28   29   30
CONECT   12   13
CONECT   13   31
END

HMDB0014956
     RDKit          3D
Propofol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.4622    0.4307    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    1.0630    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    2.0815    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.0390    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.2439    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.2425    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.9468    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -0.6539   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -0.3328   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -1.5504   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.5902   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.3415   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.6015   -0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -0.4088    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.1305    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.2549    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.5890   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.0654    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    3.0799    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    1.8402    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -1.5035    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -3.2382    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.7111    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    0.2583   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -2.3555   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -1.9459   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.2298   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    1.6674   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    0.4060   -2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    0.4917   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    2.4321   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Bis(1-methylethyl)phenol	ChEBI
2,6-Diisopropylphenol	ChEBI
Diprivan	ChEBI
Disoprivan	ChEBI
Disoprofol	ChEBI
Propofolum	ChEBI
Rapinovet	ChEBI
Diisopropylphenol	HMDB
AstraZeneca brand OF propofol	HMDB
Propofol abbott	HMDB
Recofol	HMDB
2,6 Diisopropylphenol	HMDB
Juste brand OF propofol	HMDB
Pisa brand OF propofol	HMDB
Propofol-lipuro	HMDB
Schering brand OF propofol	HMDB
Alpha Brand OF propofol	HMDB
Fresofol	HMDB
Parnell brand OF propofol	HMDB
Propofol rovi	HMDB
Zeneca brand OF propofol	HMDB
Abbott brand OF propofol	HMDB
Aquafol	HMDB
Astra brand OF propofol	HMDB
Braun brand OF propofol	HMDB
Curamed brand OF propofol	HMDB
Fresenius brand OF propofol	HMDB
Fresenius kabi brand OF propofol	HMDB
Ivofol	HMDB
Propofol fresenius	HMDB
Propofol MCT	HMDB
Rovi brand OF propofol	HMDB

Chemical Formula

C₁₂H₁₈O

Average Molecular Weight

178.2707

Monoisotopic Molecular Weight

178.135765198

IUPAC Name

2,6-bis(propan-2-yl)phenol

Traditional Name

propofol

CAS Registry Number

2078-54-8

SMILES

CC(C)C1=CC=CC(C(C)C)=C1O

InChI Identifier

InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

InChI Key

OLBCVFGFOZPWHH-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Phenylpropane
Cumene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:44915 )
a small molecule (CPD-11437 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0014956)
Kidney (HMDB: HMDB0014956)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014956)
Membrane (HMDB: HMDB0014956)

Source

Exogenous

Exogenous (HMDB: HMDB0014956)

Endogenous

Endogenous (HMDB: HMDB0014956)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Anticonvulsant (HMDB: HMDB0014956)
Sedative (HMDB: HMDB0014956)

Antiemetic (HMDB: HMDB0014956)
Intravenous anaesthetic (HMDB: HMDB0014956)

Biological role

Free radical scavenger (HMDB: HMDB0014956)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	18 °C	Not Available
Boiling Point	254.00 to 256.00 °C. @ 764.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.16 g/L	Not Available
LogP	4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.828	31661259
DarkChem	[M-H]-	138.052	31661259
DeepCCS	[M+H]+	147.265	30932474
DeepCCS	[M-H]-	144.767	30932474
DeepCCS	[M-2H]-	180.211	30932474
DeepCCS	[M+Na]+	155.748	30932474
AllCCS	[M+H]+	137.9	32859911
AllCCS	[M+H-H2O]+	133.6	32859911
AllCCS	[M+NH4]+	141.8	32859911
AllCCS	[M+Na]+	143.0	32859911
AllCCS	[M-H]-	143.6	32859911
AllCCS	[M+Na-2H]-	144.7	32859911
AllCCS	[M+HCOO]-	145.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propofol	CC(C)C1=CC=CC(C(C)C)=C1O	1933.7	Standard polar	33892256
Propofol	CC(C)C1=CC=CC(C(C)C)=C1O	1335.7	Standard non polar	33892256
Propofol	CC(C)C1=CC=CC(C(C)C)=C1O	1360.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propofol,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[Si](C)(C)C	1440.3	Semi standard non polar	33892256
Propofol,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1O[Si](C)(C)C(C)(C)C	1655.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-4900000000-9238ef924bbbfe181bdc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol GC-MS (1 TMS) - 70eV, Positive	splash10-0079-8590000000-6ada855df5d0fd97f0b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propofol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-2900000000-52d81dde2dccf378a450	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propofol Orbitrap 9V, negative-QTOF	splash10-004i-0900000000-bf525942be4ead264ece	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propofol n/a 12V, negative-QTOF	splash10-03di-0900000000-3ab0d6afaf938a81d3dd	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propofol n/a 12V, negative-QTOF	splash10-001i-0900000000-9e57c7a18ce111c12c63	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 10V, Positive-QTOF	splash10-004i-0900000000-40f0918750264d7e34e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 20V, Positive-QTOF	splash10-004i-3900000000-fa9d883374aeb7d58af5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 40V, Positive-QTOF	splash10-01ox-9500000000-08cc06244cce31efd090	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 10V, Negative-QTOF	splash10-004i-0900000000-d85c9325119ea81302f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 20V, Negative-QTOF	splash10-004i-0900000000-d81a7f98827c18689c1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 40V, Negative-QTOF	splash10-004i-1900000000-40cc01d9032f866dffc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 10V, Positive-QTOF	splash10-004i-3900000000-e19ef26e49a6f11e7a9c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 20V, Positive-QTOF	splash10-004i-1900000000-41fb115d031fb4201636	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 40V, Positive-QTOF	splash10-002f-9300000000-b212a8d5755ad08fa845	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 10V, Negative-QTOF	splash10-004i-0900000000-1c420c1b8167732abdd0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 20V, Negative-QTOF	splash10-004i-0900000000-585908487fc3aed582c4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propofol 40V, Negative-QTOF	splash10-02ta-8900000000-f5810de472ff4197dc17	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00818	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00818	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00818

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4774

KEGG Compound ID

C07523

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propofol

METLIN ID

Not Available

PubChem Compound

4943

PDB ID

Not Available

ChEBI ID

44915

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1040071

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Vasile B, Rasulo F, Candiani A, Latronico N: The pathophysiology of propofol infusion syndrome: a simple name for a complex syndrome. Intensive Care Med. 2003 Sep;29(9):1417-25. Epub 2003 Aug 6. [PubMed:12904852 ]
Hong JY, Kang YS, Kil HK: Anaesthesia for day case excisional breast biopsy: propofol-remifentanil compared with sevoflurane-nitrous oxide. Eur J Anaesthesiol. 2008 Jun;25(6):460-7. doi: 10.1017/S026502150800375X. Epub 2008 Feb 26. [PubMed:18298873 ]
Ke JJ, Zhan J, Feng XB, Wu Y, Rao Y, Wang YL: A comparison of the effect of total intravenous anaesthesia with propofol and remifentanil and inhalational anaesthesia with isoflurane on the release of pro- and anti-inflammatory cytokines in patients undergoing open cholecystectomy. Anaesth Intensive Care. 2008 Jan;36(1):74-8. [PubMed:18326136 ]
Takahashi O, Hiraga K: 4-tert-butyl-2,6-diisopropylphenol: Another phenol inducing hemorrhage in rats. Toxicol Lett. 1980 Feb;5(2):147-50. [PubMed:7466839 ]

Showing metabocard for Propofol (HMDB0014956)

MOL for HMDB0014956 (Propofol)

3D MOL for HMDB0014956 (Propofol)

3D SDF for HMDB0014956 (Propofol)

3D-SDF for HMDB0014956 (Propofol)

PDB for HMDB0014956 (Propofol)

3D PDB for HMDB0014956 (Propofol)

SMILES for HMDB0014956 (Propofol)

INCHI for HMDB0014956 (Propofol)

Structure for HMDB0014956 (Propofol)

3D Structure for HMDB0014956 (Propofol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra