Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 19:22:06 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242239

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-1-(9-Fluorenyl)ethyl chloroformate

Description

(+)-1-(9-Fluorenyl)ethyl chloroformate, also known as FLEC, 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 a significant number of articles have been published on (+)-1-(9-Fluorenyl)ethyl chloroformate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-1-(9-fluorenyl)ethyl chloroformate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-1-(9-Fluorenyl)ethyl chloroformate 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

HMDB0242239
     RDKit          3D
(+)-1-(9-Fluorenyl)ethyl chloroformate
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.5633   -1.5791   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.2834   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -0.1783    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.8539    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.6631    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.0946    3.5632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -0.1774   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    1.1315   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    2.4459   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    3.5285   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    3.3245    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    2.0275    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.9220   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.5233    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.2004    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -2.5729    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -3.2487   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -2.5561   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.1693   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -2.3950    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -1.8898   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.4812   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.5385   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.2355   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    2.5569   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    4.5319   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    4.1796    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    1.8513    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.6251    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -3.0954    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -4.3428   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -3.0961   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 13  8  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END


  Mrv1652308282121322D          

 19 21  0  0  0  0            999 V2000
    2.6484    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    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
    2.6014    1.0256    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
    3.9604    0.5840    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
    2.8985   -0.3721    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
    0.9694   -0.3721    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
   -0.0925    0.5840    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
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    3.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    3.9855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242239

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC(Cl)=O)C1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClO2/c1-10(19-16(17)18)15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-10,15H,1H3

> <INCHI_KEY>
SFRVOKMRHPQYGE-UHFFFAOYSA-N

> <FORMULA>
C16H13ClO2

> <MOLECULAR_WEIGHT>
272.73

> <EXACT_MASS>
272.0604074

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.133044212337076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(9H-fluoren-9-yl)ethyl chloroformate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.5317407586666665

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.567596514652855

> <JCHEM_PKA_STRONGEST_BASIC>
-7.981278240110276

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.55700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(9H-fluoren-9-yl)ethyl chloroformate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242239
     RDKit          3D
(+)-1-(9-Fluorenyl)ethyl chloroformate
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.5633   -1.5791   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.2834   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -0.1783    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.8539    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.6631    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.0946    3.5632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -0.1774   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    1.1315   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    2.4459   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    3.5285   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    3.3245    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    2.0275    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.9220   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.5233    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.2004    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -2.5729    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -3.2487   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -2.5561   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.1693   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -2.3950    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -1.8898   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.4812   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.5385   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.2355   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    2.5569   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    4.5319   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    4.1796    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    1.8513    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.6251    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -3.0954    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -4.3428   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -3.0961   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 13  8  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       4.944   5.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.610   4.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.856   1.914   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       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.276   5.130   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.276   6.670   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.943   7.440   0.000  0.00  0.00           O+0
HETATM   19 Cl   UNK     0       3.610   7.440   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3   10                                                  
CONECT   16    2   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0242239
HETATM    1  C1  UNL     1      -2.563  -1.579  -0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.903  -0.283  -0.220  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.757  -0.178   1.162  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.392   0.854   1.833  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.082   1.663   1.164  1.00  0.00           O  
HETATM    6 CL1  UNL     1      -2.287   1.095   3.563  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.587  -0.177  -0.959  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.053   1.132  -0.589  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.402   2.446  -0.738  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.348   3.529  -0.314  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.578   3.324   0.274  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.019   2.028   0.417  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.273   0.922  -0.007  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.485  -0.523   0.004  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.603  -1.200   0.490  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.656  -2.573   0.411  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.599  -3.249  -0.150  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.504  -2.556  -0.623  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.416  -1.169  -0.559  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.260  -2.395   0.094  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.287  -1.890  -1.616  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.679  -1.481  -0.620  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.558   0.538  -0.610  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.711  -0.235  -2.050  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.368   2.557  -1.201  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.072   4.532  -0.462  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.155   4.180   0.602  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.976   1.851   0.873  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.426  -0.625   0.929  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.525  -3.095   0.789  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.620  -4.343  -0.223  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.330  -3.096  -1.073  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    7   23
CONECT    3    4
CONECT    4    5    5    6
CONECT    7    8   19   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   29
CONECT   16   17   17   30
CONECT   17   18   31
CONECT   18   19   19   32
END

HMDB0242239
     RDKit          3D
(+)-1-(9-Fluorenyl)ethyl chloroformate
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.5633   -1.5791   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.2834   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -0.1783    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.8539    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.6631    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.0946    3.5632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -0.1774   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    1.1315   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    2.4459   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    3.5285   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    3.3245    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    2.0275    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.9220   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.5233    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.2004    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -2.5729    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -3.2487   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -2.5561   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.1693   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -2.3950    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -1.8898   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.4812   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.5385   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.2355   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    2.5569   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    4.5319   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    4.1796    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    1.8513    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.6251    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -3.0954    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -4.3428   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -3.0961   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 13  8  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-1-(9-Fluorenyl)ethyl chloroformic acid	Generator
1-(9-Fluorenyl)ethyl chloroformate	HMDB
FLEC	HMDB

Chemical Formula

C₁₆H₁₃ClO₂

Average Molecular Weight

272.73

Monoisotopic Molecular Weight

272.0604074

IUPAC Name

1-(9H-fluoren-9-yl)ethyl chloroformate

Traditional Name

1-(9H-fluoren-9-yl)ethyl chloroformate

CAS Registry Number

Not Available

SMILES

CC(OC(Cl)=O)C1C2=CC=CC=C2C2=CC=CC=C12

InChI Identifier

InChI=1S/C16H13ClO2/c1-10(19-16(17)18)15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-10,15H,1H3

InChI Key

SFRVOKMRHPQYGE-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
Carbonic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

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	4.4	ALOGPS
logP	4.53	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	17.57	ChemAxon
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.56 m³·mol⁻¹	ChemAxon
Polarizability	28.13 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M-2H]-	183.065	30932474
DeepCCS	[M+Na]+	158.63	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.3	32859911
AllCCS	[M-H]-	161.6	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	160.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.7269 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2329.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	491.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	261.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	509.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	673.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1466.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1335.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	428.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	366.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	30.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-1-(9-Fluorenyl)ethyl chloroformate	CC(OC(Cl)=O)C1C2=CC=CC=C2C2=CC=CC=C12	3153.6	Standard polar	33892256
(+)-1-(9-Fluorenyl)ethyl chloroformate	CC(OC(Cl)=O)C1C2=CC=CC=C2C2=CC=CC=C12	1707.5	Standard non polar	33892256
(+)-1-(9-Fluorenyl)ethyl chloroformate	CC(OC(Cl)=O)C1C2=CC=CC=C2C2=CC=CC=C12	2022.2	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 - (+)-1-(9-Fluorenyl)ethyl chloroformate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4920000000-b7c919356dae39d0a8d3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-1-(9-Fluorenyl)ethyl chloroformate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (+)-1-(9-Fluorenyl)ethyl chloroformate 10V, Positive-QTOF	splash10-00dl-0890000000-cd97b0495546ec0007ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1-(9-Fluorenyl)ethyl chloroformate 20V, Positive-QTOF	splash10-00dl-0790000000-39de334ce156e3437bce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1-(9-Fluorenyl)ethyl chloroformate 40V, Positive-QTOF	splash10-00kf-0900000000-65a77bbc01dd57c3e8d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1-(9-Fluorenyl)ethyl chloroformate 10V, Negative-QTOF	splash10-00di-0090000000-2133547f2ade8bd465a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1-(9-Fluorenyl)ethyl chloroformate 20V, Negative-QTOF	splash10-001i-9000000000-cd55dd27d5d621d838d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1-(9-Fluorenyl)ethyl chloroformate 40V, Negative-QTOF	splash10-0159-6900000000-e1197bbf1d491d1c9b7c	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

103001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115102

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 (+)-1-(9-Fluorenyl)ethyl chloroformate (HMDB0242239)

MOL for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

3D MOL for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

3D SDF for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

3D-SDF for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

PDB for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

3D PDB for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

SMILES for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

INCHI for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

Structure for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

3D Structure for HMDB0242239 ((+)-1-(9-Fluorenyl)ethyl chloroformate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra