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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:04:15 UTC

Update Date

2021-09-26 23:01:20 UTC

HMDB ID

HMDB0250098

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlorflurenol-methyl

Description

Chlorflurenol-methyl, also known as methyl morphactin, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review very few articles have been published on Chlorflurenol-methyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorflurenol-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorflurenol-methyl is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0250098
     RDKit          3D
Chlorflurenol-methyl
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.1543   -1.2878   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -0.9971    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.5783   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.4283   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -0.3089    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.5522    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -1.1139    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.5005   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -2.9729   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -2.1449   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.8025   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.2963   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.0873   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.2843   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.4913    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.4655    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    5.0162    0.7535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    2.3175    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.0817    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.9426    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2809   -0.7592   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -2.3893   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.2476    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -3.1131    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -4.0451   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -2.5716   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.1295   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    2.2570   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    4.4044   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.2811    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  5  1  0
 12  7  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
M  END

  Mrv1572004191602142D          

 19 21  0  0  0  0            999 V2000
    2.3240    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    2.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250098

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(O)C2=CC=CC=C2C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3

> <INCHI_KEY>
LINPVWIEWJTEEJ-UHFFFAOYSA-N

> <FORMULA>
C15H11ClO3

> <MOLECULAR_WEIGHT>
274.7

> <EXACT_MASS>
274.0396719

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.559446330543157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-chloro-9-hydroxy-9H-fluorene-9-carboxylate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.9814653663333335

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.100823087027685

> <JCHEM_PKA_STRONGEST_BASIC>
-4.50429998173409

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
72.1342

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorflurecol methyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250098
     RDKit          3D
Chlorflurenol-methyl
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.1543   -1.2878   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -0.9971    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.5783   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.4283   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -0.3089    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.5522    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -1.1139    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.5005   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -2.9729   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -2.1449   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.8025   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.2963   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.0873   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.2843   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.4913    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.4655    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    5.0162    0.7535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    2.3175    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.0817    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.9426    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2809   -0.7592   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -2.3893   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.2476    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -3.1131    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -4.0451   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -2.5716   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.1295   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    2.2570   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    4.4044   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.2811    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  5  1  0
 12  7  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       4.338   6.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.366   4.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -1.679   1.410   0.000  0.00  0.00          Cl+0
HETATM   17  O   UNK     0       5.906   4.177   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.854   4.161   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.582   5.487   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   12                                                       
CONECT    6    7    9                                                       
CONECT    7    6   11                                                       
CONECT    8    9   13                                                       
CONECT    9    6    8   16                                                  
CONECT   10    4   11   12                                                  
CONECT   11    7   10   13                                                  
CONECT   12    5   10   15                                                  
CONECT   13    8   11   15                                                  
CONECT   14   15   17   19                                                  
CONECT   15   12   13   14   18                                             
CONECT   16    9                                                            
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19    1   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0250098
HETATM    1  C1  UNL     1       4.154  -1.288  -0.241  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.906  -0.997   0.379  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.791  -0.578  -0.283  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.832  -0.428  -1.522  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.552  -0.309   0.480  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.762  -0.552   1.862  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.583  -1.114   0.086  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.800  -2.500  -0.036  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.022  -2.973  -0.446  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.075  -2.145  -0.752  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.875  -0.803  -0.637  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.633  -0.296  -0.219  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.197   1.087  -0.027  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.907   2.284  -0.208  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.313   3.491   0.028  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.001   3.466   0.447  1.00  0.00           C  
HETATM   17 CL1  UNL     1       0.770   5.016   0.754  1.00  0.00          CL  
HETATM   18  C14 UNL     1       0.696   2.317   0.627  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.104   1.082   0.390  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.937  -0.943   0.495  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.281  -0.759  -1.203  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.317  -2.389  -0.325  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.156   0.248   2.295  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.047  -3.113   0.212  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.131  -4.045  -0.522  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.005  -2.572  -1.066  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.679  -0.130  -0.868  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.934   2.257  -0.539  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.879   4.404  -0.119  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.729   2.281   0.957  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   19
CONECT    6   23
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   18
CONECT   18   19   19   30
END

HMDB0250098
     RDKit          3D
Chlorflurenol-methyl
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.1543   -1.2878   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -0.9971    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.5783   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.4283   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -0.3089    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.5522    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -1.1139    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.5005   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -2.9729   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -2.1449   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.8025   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.2963   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.0873   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.2843   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.4913    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.4655    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    5.0162    0.7535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    2.3175    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.0817    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.9426    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2809   -0.7592   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -2.3893   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.2476    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -3.1131    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -4.0451   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -2.5716   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.1295   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    2.2570   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    4.4044   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.2811    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  5  1  0
 12  7  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chloro-9-hydroxyfluorene-9-carboxylic acid methyl ester	MeSH
Chloroflurenol-methyl	MeSH
Methyl morphactin	MeSH

Chemical Formula

C₁₅H₁₁ClO₃

Average Molecular Weight

274.7

Monoisotopic Molecular Weight

274.0396719

IUPAC Name

methyl 2-chloro-9-hydroxy-9H-fluorene-9-carboxylate

Traditional Name

chlorflurecol methyl

CAS Registry Number

Not Available

SMILES

COC(=O)C1(O)C2=CC=CC=C2C2=C1C=C(Cl)C=C2

InChI Identifier

InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3

InChI Key

LINPVWIEWJTEEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Aryl chloride
Aryl halide
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.22	ALOGPS
logP	2.98	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.1	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.13 m³·mol⁻¹	ChemAxon
Polarizability	27.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.654	30932474
DeepCCS	[M-H]-	158.258	30932474
DeepCCS	[M-2H]-	191.142	30932474
DeepCCS	[M+Na]+	166.683	30932474
AllCCS	[M+H]+	158.6	32859911
AllCCS	[M+H-H2O]+	154.8	32859911
AllCCS	[M+NH4]+	162.0	32859911
AllCCS	[M+Na]+	163.0	32859911
AllCCS	[M-H]-	159.9	32859911
AllCCS	[M+Na-2H]-	159.3	32859911
AllCCS	[M+HCOO]-	158.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorflurenol-methyl	COC(=O)C1(O)C2=CC=CC=C2C2=C1C=C(Cl)C=C2	3203.0	Standard polar	33892256
Chlorflurenol-methyl	COC(=O)C1(O)C2=CC=CC=C2C2=C1C=C(Cl)C=C2	1788.2	Standard non polar	33892256
Chlorflurenol-methyl	COC(=O)C1(O)C2=CC=CC=C2C2=C1C=C(Cl)C=C2	2127.3	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 - Chlorflurenol-methyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0090000000-c653c5862e008e39423d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorflurenol-methyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorflurenol-methyl GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorflurenol-methyl GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 10V, Positive-QTOF	splash10-004i-0090000000-271dda278af584b352ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 20V, Positive-QTOF	splash10-00or-0090000000-a834b91858e996859bca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 40V, Positive-QTOF	splash10-014i-1190000000-583fcda84716b49ecd26	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 10V, Negative-QTOF	splash10-00di-0090000000-cfca8b0d6f96f027370b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 20V, Negative-QTOF	splash10-00di-0090000000-7be73c53803de38243e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 40V, Negative-QTOF	splash10-03di-0190000000-117ccb225cf60c5772c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 10V, Positive-QTOF	splash10-004l-0090000000-9da71fffc42f37886cf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 20V, Positive-QTOF	splash10-004l-0090000000-42666d233b886dec0642	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 40V, Positive-QTOF	splash10-00kr-0980000000-3e7d0be9509d41145a38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 10V, Negative-QTOF	splash10-00xr-0090000000-30323eb2d9b4e409516e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 20V, Negative-QTOF	splash10-02t9-2290000000-c44b7e11c40ab2338e20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorflurenol-methyl 40V, Negative-QTOF	splash10-0019-5900000000-049b1f88a1ab53638668	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17334

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Chlorflurenol-methyl (HMDB0250098)

MOL for HMDB0250098 (Chlorflurenol-methyl)

3D MOL for HMDB0250098 (Chlorflurenol-methyl)

3D SDF for HMDB0250098 (Chlorflurenol-methyl)

3D-SDF for HMDB0250098 (Chlorflurenol-methyl)

PDB for HMDB0250098 (Chlorflurenol-methyl)

3D PDB for HMDB0250098 (Chlorflurenol-methyl)

SMILES for HMDB0250098 (Chlorflurenol-methyl)

INCHI for HMDB0250098 (Chlorflurenol-methyl)

Structure for HMDB0250098 (Chlorflurenol-methyl)

3D Structure for HMDB0250098 (Chlorflurenol-methyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra