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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:35:47 UTC

Update Date

2021-09-26 22:57:22 UTC

HMDB ID

HMDB0247593

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Fluorenylmethyl carbazate

Description

9-Fluorenylmethyl carbazate, also known as fmoc-hydrazine, 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 9-Fluorenylmethyl carbazate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-fluorenylmethyl carbazate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Fluorenylmethyl carbazate 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

HMDB0247593
     RDKit          3D
9-Fluorenylmethyl carbazate
 33 35  0  0  0  0  0  0  0  0999 V2000
    5.4853    1.8444   -0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.9225   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    0.7762   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -0.2882   -0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.7480    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.4004    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.1490    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.4126    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -2.7067    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -3.7366    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -3.4081    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -2.1300   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.1033    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.3035   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    1.0349   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    2.3655   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    2.9607   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    2.2136   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.8804    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    1.7323   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.0298   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    2.8253    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -1.2809    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.6224   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    0.1256    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -2.9244    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -4.7508    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -4.2044    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -1.9133   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5780   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    2.9948   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    3.9996   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    2.6957    0.2765 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
  6  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
  2 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END


  Mrv1652309112102362D          

 19 21  0  0  0  0            999 V2000
   -3.7175   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -4.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -1.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -1.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
  4 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247593

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9,16H2,(H,17,18)

> <INCHI_KEY>
YGCGPEUVGHDMLO-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.289

> <EXACT_MASS>
254.105527699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90071573438304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(9H-fluoren-9-yl)methoxy]carbohydrazide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.4784177823333335

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.51076598335533

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.077366169984526

> <JCHEM_PKA_STRONGEST_BASIC>
2.706497710234126

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
73.58600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9H-fluoren-9-ylmethoxycarbohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247593
     RDKit          3D
9-Fluorenylmethyl carbazate
 33 35  0  0  0  0  0  0  0  0999 V2000
    5.4853    1.8444   -0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.9225   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    0.7762   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -0.2882   -0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.7480    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.4004    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.1490    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.4126    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -2.7067    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -3.7366    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -3.4081    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -2.1300   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.1033    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.3035   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    1.0349   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    2.3655   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    2.9607   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    2.2136   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.8804    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    1.7323   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.0298   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    2.8253    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -1.2809    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.6224   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    0.1256    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -2.9244    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -4.7508    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -4.2044    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -1.9133   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5780   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    2.9948   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    3.9996   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    2.6957    0.2765 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
  6  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
  2 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.939  -0.689   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.970  -1.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.494  -3.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.988  -3.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.957  -2.474   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.433  -1.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.550  -3.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.711  -4.632   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.681  -5.777   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.157  -7.241   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.663  -7.561   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.694  -6.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.218  -4.952   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.217  -2.331   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.883  -3.101   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.451  -2.331   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.451  -0.791   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.784  -3.101   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       3.118  -2.331   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8    4                                                  
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0247593
HETATM    1  N1  UNL     1       5.485   1.844  -0.778  1.00  0.00           N  
HETATM    2  N2  UNL     1       4.205   1.922  -0.232  1.00  0.00           N  
HETATM    3  C1  UNL     1       3.366   0.776  -0.270  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.786  -0.288  -0.793  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.087   0.748   0.240  1.00  0.00           O  
HETATM    6  C2  UNL     1       1.261  -0.400   0.196  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.086  -0.149   0.827  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.859  -1.413   0.723  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.657  -2.707   1.161  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.543  -3.737   0.936  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.692  -3.408   0.224  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.905  -2.130  -0.216  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.013  -1.103   0.013  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.013   0.303  -0.343  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.971   1.035  -1.054  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.726   2.366  -1.256  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.585   2.961  -0.782  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.662   2.214  -0.087  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.864   0.880   0.140  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.471   1.732  -1.816  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.033   1.030  -0.386  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.922   2.825   0.181  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.700  -1.281   0.666  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.078  -0.622  -0.878  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.027   0.126   1.901  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.244  -2.924   1.710  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.388  -4.751   1.278  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.391  -4.204   0.042  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.815  -1.913  -0.770  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.874   0.578  -1.433  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.425   2.995  -1.798  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.420   4.000  -0.954  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.224   2.696   0.277  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   22
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   23   24
CONECT    7    8   19   25
CONECT    8    9    9   13
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18   32
CONECT   18   19   19   33
END

HMDB0247593
     RDKit          3D
9-Fluorenylmethyl carbazate
 33 35  0  0  0  0  0  0  0  0999 V2000
    5.4853    1.8444   -0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.9225   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    0.7762   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -0.2882   -0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.7480    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.4004    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.1490    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.4126    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -2.7067    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -3.7366    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -3.4081    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -2.1300   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.1033    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.3035   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    1.0349   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    2.3655   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    2.9607   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    2.2136   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.8804    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    1.7323   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.0298   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    2.8253    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -1.2809    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.6224   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    0.1256    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -2.9244    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -4.7508    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -4.2044    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -1.9133   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.5780   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    2.9948   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    3.9996   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    2.6957    0.2765 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
  6  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
  2 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Fluorenylmethyl carbazic acid	Generator
9-Fluorenylmethyl chloroformate hydrazine	HMDB
Fmoc-hydrazine	HMDB

Chemical Formula

C₁₅H₁₄N₂O₂

Average Molecular Weight

254.289

Monoisotopic Molecular Weight

254.105527699

IUPAC Name

[(9H-fluoren-9-yl)methoxy]carbohydrazide

Traditional Name

9H-fluoren-9-ylmethoxycarbohydrazide

CAS Registry Number

Not Available

SMILES

NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12

InChI Identifier

InChI=1S/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9,16H2,(H,17,18)

InChI Key

YGCGPEUVGHDMLO-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
Hydrazinecarboxylic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	2.61	ALOGPS
logP	2.48	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.59 m³·mol⁻¹	ChemAxon
Polarizability	26.9 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-2H]-	179.494	30932474
DeepCCS	[M+Na]+	154.844	30932474
AllCCS	[M+H]+	158.2	32859911
AllCCS	[M+H-H2O]+	154.5	32859911
AllCCS	[M+NH4]+	161.7	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	161.9	32859911
AllCCS	[M+Na-2H]-	161.3	32859911
AllCCS	[M+HCOO]-	160.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Fluorenylmethyl carbazate	NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12	3537.9	Standard polar	33892256
9-Fluorenylmethyl carbazate	NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12	2115.8	Standard non polar	33892256
9-Fluorenylmethyl carbazate	NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12	2356.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Fluorenylmethyl carbazate,1TMS,isomer #1	C[Si](C)(C)NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	2455.5	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,1TMS,isomer #1	C[Si](C)(C)NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	2316.9	Standard non polar	33892256
9-Fluorenylmethyl carbazate,1TMS,isomer #1	C[Si](C)(C)NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	3394.1	Standard polar	33892256
9-Fluorenylmethyl carbazate,1TMS,isomer #2	C[Si](C)(C)N(N)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	2399.0	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,1TMS,isomer #2	C[Si](C)(C)N(N)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	2397.3	Standard non polar	33892256
9-Fluorenylmethyl carbazate,1TMS,isomer #2	C[Si](C)(C)N(N)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	3731.5	Standard polar	33892256
9-Fluorenylmethyl carbazate,2TMS,isomer #1	C[Si](C)(C)N(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C	2536.6	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,2TMS,isomer #1	C[Si](C)(C)N(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C	2513.3	Standard non polar	33892256
9-Fluorenylmethyl carbazate,2TMS,isomer #1	C[Si](C)(C)N(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C	3178.8	Standard polar	33892256
9-Fluorenylmethyl carbazate,2TMS,isomer #2	C[Si](C)(C)NN(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C	2452.3	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,2TMS,isomer #2	C[Si](C)(C)NN(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C	2424.9	Standard non polar	33892256
9-Fluorenylmethyl carbazate,2TMS,isomer #2	C[Si](C)(C)NN(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C	3069.8	Standard polar	33892256
9-Fluorenylmethyl carbazate,3TMS,isomer #1	C[Si](C)(C)N(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)N([Si](C)(C)C)[Si](C)(C)C	2608.5	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,3TMS,isomer #1	C[Si](C)(C)N(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)N([Si](C)(C)C)[Si](C)(C)C	2568.4	Standard non polar	33892256
9-Fluorenylmethyl carbazate,3TMS,isomer #1	C[Si](C)(C)N(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)N([Si](C)(C)C)[Si](C)(C)C	2871.8	Standard polar	33892256
9-Fluorenylmethyl carbazate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	2684.5	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	2561.7	Standard non polar	33892256
9-Fluorenylmethyl carbazate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	3438.7	Standard polar	33892256
9-Fluorenylmethyl carbazate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	2665.4	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	2616.6	Standard non polar	33892256
9-Fluorenylmethyl carbazate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	3743.1	Standard polar	33892256
9-Fluorenylmethyl carbazate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	2944.0	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	2943.3	Standard non polar	33892256
9-Fluorenylmethyl carbazate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3244.8	Standard polar	33892256
9-Fluorenylmethyl carbazate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	2917.3	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	2895.3	Standard non polar	33892256
9-Fluorenylmethyl carbazate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3211.2	Standard polar	33892256
9-Fluorenylmethyl carbazate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3185.8	Semi standard non polar	33892256
9-Fluorenylmethyl carbazate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.5	Standard non polar	33892256
9-Fluorenylmethyl carbazate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3074.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Fluorenylmethyl carbazate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9810000000-f690dbaf61a0136e5085	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Fluorenylmethyl carbazate 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 - 9-Fluorenylmethyl carbazate 10V, Positive-QTOF	splash10-004i-0920000000-ed39acbe2c048e0ca6bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Fluorenylmethyl carbazate 20V, Positive-QTOF	splash10-004i-0900000000-f55cfb96d3fcc2af7aa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Fluorenylmethyl carbazate 40V, Positive-QTOF	splash10-004i-0900000000-757562f534163f8bceb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Fluorenylmethyl carbazate 10V, Negative-QTOF	splash10-0002-1930000000-46bf56317c36e2cc0434	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Fluorenylmethyl carbazate 20V, Negative-QTOF	splash10-00b9-9300000000-eba397d385fba3c80b1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Fluorenylmethyl carbazate 40V, Negative-QTOF	splash10-0690-9800000000-f8e96893f52cf8079568	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

142177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161883

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 9-Fluorenylmethyl carbazate (HMDB0247593)

MOL for HMDB0247593 (9-Fluorenylmethyl carbazate)

3D MOL for HMDB0247593 (9-Fluorenylmethyl carbazate)

3D SDF for HMDB0247593 (9-Fluorenylmethyl carbazate)

3D-SDF for HMDB0247593 (9-Fluorenylmethyl carbazate)

PDB for HMDB0247593 (9-Fluorenylmethyl carbazate)

3D PDB for HMDB0247593 (9-Fluorenylmethyl carbazate)

SMILES for HMDB0247593 (9-Fluorenylmethyl carbazate)

INCHI for HMDB0247593 (9-Fluorenylmethyl carbazate)

Structure for HMDB0247593 (9-Fluorenylmethyl carbazate)

3D Structure for HMDB0247593 (9-Fluorenylmethyl carbazate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra