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Showing metabocard for alpha-Trichloromethylbenzyl acetate (HMDB0061807)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:57 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061807
Secondary Accession Numbers
  • HMDB61807
Metabolite Identification
Common Namealpha-Trichloromethylbenzyl acetate
Descriptionalpha-Trichloromethylbenzyl acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. alpha-Trichloromethylbenzyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866233
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061807 (alpha-Trichloromethylbenzyl acetate)


  Mrv0541 10081412302D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
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3D MOL for HMDB0061807 (alpha-Trichloromethylbenzyl acetate)

HMDB0061807
     RDKit          3D
alpha-Trichloromethylbenzyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2691    1.9847    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.8889    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    0.5556    2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.2291   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -0.7990    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -0.3703    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.2636   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.6765   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.4404   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.1960    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.5915    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -2.0936   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -2.6164   -0.0528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.7359   -2.1797 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -3.3823    0.0051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    2.6971    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    2.5920   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    1.6144    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.0685    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.4504   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.1741   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    0.7446   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -0.3658    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.0922    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
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3D SDF for HMDB0061807 (alpha-Trichloromethylbenzyl acetate)


  Mrv0541 10081412302D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061807

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3

> <INCHI_KEY>
JKRWZLOCPLZZEI-UHFFFAOYSA-N

> <FORMULA>
C10H9Cl3O2

> <MOLECULAR_WEIGHT>
267.536

> <EXACT_MASS>
265.966812653

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.79228313628626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trichloro-1-phenylethyl acetate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.2819445529999993

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.024104964527055

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.6501

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trichloro-1-phenylethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061807 (alpha-Trichloromethylbenzyl acetate)

HMDB0061807
     RDKit          3D
alpha-Trichloromethylbenzyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2691    1.9847    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.8889    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    0.5556    2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.2291   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -0.7990    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -0.3703    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.2636   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.6765   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.4404   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.1960    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.5915    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -2.0936   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -2.6164   -0.0528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.7359   -2.1797 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -3.3823    0.0051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    2.6971    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    2.5920   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    1.6144    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.0685    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.4504   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.1741   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    0.7446   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -0.3658    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.0922    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0061807 (alpha-Trichloromethylbenzyl acetate)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.001   5.390   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       1.897   5.954   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       3.437   3.286   0.000  0.00  0.00          Cl+0
HETATM   14  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1   14   15                                                  
CONECT    8    5    6    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    7                                                            
CONECT   15    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0061807 (alpha-Trichloromethylbenzyl acetate)

COMPND    HMDB0061807
HETATM    1  C1  UNL     1      -3.269   1.985   0.388  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.350   0.889   0.794  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.370   0.556   2.008  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.498   0.229  -0.045  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.627  -0.799   0.304  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.768  -0.370   0.028  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.140   0.264  -1.136  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.421   0.677  -1.429  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.403   0.440  -0.496  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.086  -0.196   0.698  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.795  -0.592   0.951  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.951  -2.094  -0.441  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -2.605  -2.616  -0.053  1.00  0.00          CL  
HETATM   14 CL2  UNL     1      -0.902  -1.736  -2.180  1.00  0.00          CL  
HETATM   15 CL3  UNL     1       0.159  -3.382   0.005  1.00  0.00          CL  
HETATM   16  H1  UNL     1      -3.366   2.697   1.234  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.823   2.592  -0.452  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.249   1.614   0.039  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.671  -1.069   1.387  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.372   0.450  -1.870  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.698   1.174  -2.349  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.426   0.745  -0.677  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.885  -0.366   1.411  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.527  -1.092   1.881  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   12   19
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   24
CONECT   12   13   14   15
END
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SMILES for HMDB0061807 (alpha-Trichloromethylbenzyl acetate)

CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl
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INCHI for HMDB0061807 (alpha-Trichloromethylbenzyl acetate)

InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-Trichloromethylbenzyl acetateGenerator
a-Trichloromethylbenzyl acetic acidGenerator
alpha-Trichloromethylbenzyl acetic acidGenerator
Α-trichloromethylbenzyl acetateGenerator
Α-trichloromethylbenzyl acetic acidGenerator
2,2,2-Trichloro-1-phenylethyl acetic acidGenerator
Chemical FormulaC10H9Cl3O2
Average Molecular Weight267.536
Monoisotopic Molecular Weight265.966812653
IUPAC Name2,2,2-trichloro-1-phenylethyl acetate
Traditional Name2,2,2-trichloro-1-phenylethyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChI KeyJKRWZLOCPLZZEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.008 g/LALOGPS
logP3.74ALOGPS
logP3.28ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.65 m³·mol⁻¹ChemAxon
Polarizability23.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.82130932474
DeepCCS[M-H]-144.42630932474
DeepCCS[M-2H]-178.430932474
DeepCCS[M+Na]+153.1230932474
AllCCS[M+H]+150.332859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-147.532859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-148.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-Trichloromethylbenzyl acetateCC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl2329.4Standard polar33892256
alpha-Trichloromethylbenzyl acetateCC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl1594.4Standard non polar33892256
alpha-Trichloromethylbenzyl acetateCC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl1614.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Trichloromethylbenzyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9860000000-6da544c459ee7b0a83e82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Trichloromethylbenzyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Trichloromethylbenzyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 10V, Negative-QTOFsplash10-03di-2090000000-5d34c1107450e8901f702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 20V, Negative-QTOFsplash10-074i-5190000000-a2c88b5337fae6fb7e752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 40V, Negative-QTOFsplash10-002r-9830000000-68ef4a758e7e2eacc4a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 10V, Negative-QTOFsplash10-03di-0090000000-c1fb18fff40618e05ef12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 20V, Negative-QTOFsplash10-03di-0190000000-3615248a6049c918ba2a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 40V, Negative-QTOFsplash10-014r-2960000000-be36bff7c81579698c402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 10V, Positive-QTOFsplash10-014i-0090000000-a6e83751f66d005c744f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 20V, Positive-QTOFsplash10-00xr-1190000000-00f6d5d54bb9d9968b722016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 40V, Positive-QTOFsplash10-0a6r-8690000000-0f48726aebb3fadb0bc02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 10V, Positive-QTOFsplash10-014i-0090000000-f89208e3abbd771f9c1d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 20V, Positive-QTOFsplash10-066r-0090000000-b58d34377151e89c75e62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Trichloromethylbenzyl acetate 40V, Positive-QTOFsplash10-0ac3-3920000000-2d6f2fa33039453125832021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7007
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available