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Showing metabocard for 7-(Trifluoromethoxy)indolin-2-one (HMDB0247224)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:14:05 UTC
Update Date2021-09-26 22:56:47 UTC
HMDB IDHMDB0247224
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-(Trifluoromethoxy)indolin-2-one
Description7-(TRIFLUOROMETHOXY)INDOLIN-2-ONE belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review very few articles have been published on 7-(TRIFLUOROMETHOXY)INDOLIN-2-ONE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-(trifluoromethoxy)indolin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-(Trifluoromethoxy)indolin-2-one 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247224 (7-(Trifluoromethoxy)indolin-2-one)


  Mrv1652309112102142D          

 15 16  0  0  0  0            999 V2000
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.7771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.0790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.6501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
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3D MOL for HMDB0247224 (7-(Trifluoromethoxy)indolin-2-one)

HMDB0247224
     RDKit          3D
7-(Trifluoromethoxy)indolin-2-one
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.9755   -2.5155   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -1.5225   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.1854    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.5987    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    1.9035    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    2.4381    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    1.5994   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.3013   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -0.5378   -1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.3302   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -2.0990   -0.8182 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.1624    0.6192 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -0.5390    0.7536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -0.1972   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -1.4847   -0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.3179    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    0.3279   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    2.5859    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    3.4612    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.9943   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -2.3187   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
 14 15  1  0
 15  2  1  0
 14  4  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 15 21  1  0
M  END
Download

3D SDF for HMDB0247224 (7-(Trifluoromethoxy)indolin-2-one)


  Mrv1652309112102142D          

 15 16  0  0  0  0            999 V2000
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.7771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.0790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.6501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247224

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)OC1=CC=CC2=C1NC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-3-1-2-5-4-7(14)13-8(5)6/h1-3H,4H2,(H,13,14)

> <INCHI_KEY>
IJFPXNWBANVDDU-UHFFFAOYSA-N

> <FORMULA>
C9H6F3NO2

> <MOLECULAR_WEIGHT>
217.147

> <EXACT_MASS>
217.035062926

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.9259560051525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(trifluoromethoxy)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.503161773333333

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.774969649429462

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.499180443020107

> <JCHEM_PKA_STRONGEST_BASIC>
-5.141420141646918

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
42.65520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(trifluoromethoxy)-1,3-dihydroindol-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247224 (7-(Trifluoromethoxy)indolin-2-one)

HMDB0247224
     RDKit          3D
7-(Trifluoromethoxy)indolin-2-one
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.9755   -2.5155   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -1.5225   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.1854    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.5987    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    1.9035    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    2.4381    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    1.5994   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.3013   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -0.5378   -1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.3302   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -2.0990   -0.8182 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.1624    0.6192 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -0.5390    0.7536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -0.1972   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -1.4847   -0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.3179    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    0.3279   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    2.5859    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    3.4612    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.9943   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -2.3187   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
 14 15  1  0
 15  2  1  0
 14  4  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 15 21  1  0
M  END
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PDB for HMDB0247224 (7-(Trifluoromethoxy)indolin-2-one)

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      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       5.198   3.317   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       3.094   3.881   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       4.634   1.213   0.000  0.00  0.00           F+0
HETATM   13  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    3   14                                                       
CONECT   14   13    1   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0247224 (7-(Trifluoromethoxy)indolin-2-one)

COMPND    HMDB0247224
HETATM    1  O1  UNL     1      -2.976  -2.515  -0.353  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.176  -1.523  -0.242  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.519  -0.185   0.284  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.274   0.599   0.209  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.965   1.903   0.552  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.298   2.438   0.391  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.258   1.599  -0.137  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.009   0.301  -0.493  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.977  -0.538  -1.022  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.764  -1.330  -0.140  1.00  0.00           C  
HETATM   11  F1  UNL     1       3.669  -2.099  -0.818  1.00  0.00           F  
HETATM   12  F2  UNL     1       1.958  -2.162   0.619  1.00  0.00           F  
HETATM   13  F3  UNL     1       3.462  -0.539   0.754  1.00  0.00           F  
HETATM   14  C9  UNL     1      -0.284  -0.197  -0.312  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.802  -1.485  -0.594  1.00  0.00           N  
HETATM   16  H1  UNL     1      -2.896  -0.318   1.314  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.267   0.328  -0.378  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.712   2.586   0.972  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.519   3.461   0.665  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.244   1.994  -0.270  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.287  -2.319  -1.002  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5    5   14
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9   14   14
CONECT    9   10
CONECT   10   11   12   13
CONECT   14   15
CONECT   15   21
END
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SMILES for HMDB0247224 (7-(Trifluoromethoxy)indolin-2-one)

FC(F)(F)OC1=CC=CC2=C1NC(=O)C2
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INCHI for HMDB0247224 (7-(Trifluoromethoxy)indolin-2-one)

InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-3-1-2-5-4-7(14)13-8(5)6/h1-3H,4H2,(H,13,14)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H6F3NO2
Average Molecular Weight217.147
Monoisotopic Molecular Weight217.035062926
IUPAC Name7-(trifluoromethoxy)-2,3-dihydro-1H-indol-2-one
Traditional Name7-(trifluoromethoxy)-1,3-dihydroindol-2-one
CAS Registry NumberNot Available
SMILES
FC(F)(F)OC1=CC=CC2=C1NC(=O)C2
InChI Identifier
InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-3-1-2-5-4-7(14)13-8(5)6/h1-3H,4H2,(H,13,14)
InChI KeyIJFPXNWBANVDDU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolines
Direct ParentIndolines
Alternative Parents
Substituents
  • Dihydroindole
  • Phenol ether
  • Benzenoid
  • Carboxamide group
  • Trihalomethane
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Halomethane
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
logP2.38ALOGPS
logP2.5ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.5ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.66 m³·mol⁻¹ChemAxon
Polarizability16.93 ųChemAxon
Number of Rings2ChemAxon
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]+143.1630932474
DeepCCS[M-H]-140.76530932474
DeepCCS[M-2H]-175.05830932474
DeepCCS[M+Na]+149.70530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-(Trifluoromethoxy)indolin-2-oneFC(F)(F)OC1=CC=CC2=C1NC(=O)C22223.7Standard polar33892256
7-(Trifluoromethoxy)indolin-2-oneFC(F)(F)OC1=CC=CC2=C1NC(=O)C21513.0Standard non polar33892256
7-(Trifluoromethoxy)indolin-2-oneFC(F)(F)OC1=CC=CC2=C1NC(=O)C21425.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-(Trifluoromethoxy)indolin-2-one,1TMS,isomer #1C[Si](C)(C)N1C(=O)CC2=CC=CC(OC(F)(F)F)=C211413.1Semi standard non polar33892256
7-(Trifluoromethoxy)indolin-2-one,1TMS,isomer #1C[Si](C)(C)N1C(=O)CC2=CC=CC(OC(F)(F)F)=C211499.2Standard non polar33892256
7-(Trifluoromethoxy)indolin-2-one,1TMS,isomer #1C[Si](C)(C)N1C(=O)CC2=CC=CC(OC(F)(F)F)=C211585.1Standard polar33892256
7-(Trifluoromethoxy)indolin-2-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CC2=CC=CC(OC(F)(F)F)=C211629.8Semi standard non polar33892256
7-(Trifluoromethoxy)indolin-2-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CC2=CC=CC(OC(F)(F)F)=C211703.3Standard non polar33892256
7-(Trifluoromethoxy)indolin-2-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CC2=CC=CC(OC(F)(F)F)=C211724.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-(Trifluoromethoxy)indolin-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-2910000000-b33b6c8e5ee57a5b42882021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-(Trifluoromethoxy)indolin-2-one 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 - 7-(Trifluoromethoxy)indolin-2-one 10V, Positive-QTOFsplash10-014i-0090000000-8a20a2209ab44272be602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Trifluoromethoxy)indolin-2-one 20V, Positive-QTOFsplash10-014i-0190000000-1d2e0f3072ef0f5503382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Trifluoromethoxy)indolin-2-one 40V, Positive-QTOFsplash10-004i-7900000000-2228c1f711a8f3977eb82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Trifluoromethoxy)indolin-2-one 10V, Negative-QTOFsplash10-014i-0090000000-b6ac2dd01047e0311de52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Trifluoromethoxy)indolin-2-one 20V, Negative-QTOFsplash10-014i-0390000000-633aa0b46a0d537a26332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-(Trifluoromethoxy)indolin-2-one 40V, Negative-QTOFsplash10-014r-5960000000-6ba4fa80571cd67eba702021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID26547502
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53404525
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 References
  1. 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 ]