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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:41:46 UTC

Update Date

2021-09-26 23:11:55 UTC

HMDB ID

HMDB0256337

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perfluorotripropylamine

Description

perfluorotripropylamine, also known as FTPA or perfluamine, belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom. Based on a literature review a significant number of articles have been published on perfluorotripropylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorotripropylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorotripropylamine 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


  Mrv1652306031608592D          

 31 30  0  0  0  0            999 V2000
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 31  9  1  0  0  0  0
M  END

HMDB0256337
     RDKit          3D
Perfluorotripropylamine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.0411   -2.4634   -0.4654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -2.2055    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -3.3976    1.4081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -1.2554    1.3857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.1183    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -3.4098   -0.2483 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -2.1230    1.4976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.0623   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -1.1471   -1.8746 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -1.7154   -1.1765 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.1693   -0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    1.2572    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    2.1542    0.7344 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    0.9487    1.5692 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    2.0898   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    2.6687   -1.5704 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    3.3256    0.4257 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    1.6630   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.5545    0.9715 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.4822   -0.9622 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    2.6706   -0.9113 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.4369   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    0.0264   -1.8700 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.7812   -0.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -0.2139    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.5632    0.4456 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.2249    1.7124 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.2498    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.6133    0.2182 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.2068   -1.1709 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.4348    0.9937 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END


  Mrv1652306031608592D          

 31 30  0  0  0  0            999 V2000
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 31  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256337

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24

> <INCHI_KEY>
JAJLKEVKNDUJBG-UHFFFAOYSA-N

> <FORMULA>
C9F21N

> <MOLECULAR_WEIGHT>
521.072

> <EXACT_MASS>
520.969540427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.00467844010246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(1,1,2,2,3,3,3-heptafluoropropyl)amine

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
7.701802411666666

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
52.0377

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorotripropylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256337
     RDKit          3D
Perfluorotripropylamine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.0411   -2.4634   -0.4654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -2.2055    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -3.3976    1.4081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -1.2554    1.3857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.1183    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -3.4098   -0.2483 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -2.1230    1.4976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.0623   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -1.1471   -1.8746 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -1.7154   -1.1765 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.1693   -0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    1.2572    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    2.1542    0.7344 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    0.9487    1.5692 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    2.0898   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    2.6687   -1.5704 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    3.3256    0.4257 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    1.6630   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.5545    0.9715 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.4822   -0.9622 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    2.6706   -0.9113 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.4369   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    0.0264   -1.8700 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.7812   -0.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -0.2139    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.5632    0.4456 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.2249    1.7124 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.2498    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.6133    0.2182 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.2068   -1.1709 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.4348    0.9937 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0      -0.206  -3.437   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -2.874  -1.897   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -0.206   3.437   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -2.874   1.897   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       3.080   1.540   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -3.080  -5.335   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -0.976  -4.771   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -3.644  -3.231   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -3.080   5.335   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -0.976   4.771   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -3.644   3.231   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       6.160   0.000   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       4.620  -1.540   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       4.620   1.540   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       0.564  -2.104   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -2.104  -0.564   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       0.564   2.104   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      -2.104   0.564   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       1.540  -1.540   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    4    7   10   11                                             
CONECT    2    5    8   12   13                                             
CONECT    3    6    9   14   15                                             
CONECT    4    1   16   17   18                                             
CONECT    5    2   19   20   21                                             
CONECT    6    3   22   23   24                                             
CONECT    7    1   25   26   31                                             
CONECT    8    2   27   28   31                                             
CONECT    9    3   29   30   31                                             
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    5                                                            
CONECT   22    6                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31    7    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0256337
HETATM    1  F1  UNL     1      -3.041  -2.463  -0.465  1.00  0.00           F  
HETATM    2  C1  UNL     1      -2.221  -2.205   0.617  1.00  0.00           C  
HETATM    3  F2  UNL     1      -2.409  -3.398   1.408  1.00  0.00           F  
HETATM    4  F3  UNL     1      -2.788  -1.255   1.386  1.00  0.00           F  
HETATM    5  C2  UNL     1      -0.784  -2.118   0.279  1.00  0.00           C  
HETATM    6  F4  UNL     1      -0.476  -3.410  -0.248  1.00  0.00           F  
HETATM    7  F5  UNL     1      -0.076  -2.123   1.498  1.00  0.00           F  
HETATM    8  C3  UNL     1      -0.286  -1.062  -0.625  1.00  0.00           C  
HETATM    9  F6  UNL     1      -0.993  -1.147  -1.875  1.00  0.00           F  
HETATM   10  F7  UNL     1       0.928  -1.715  -1.176  1.00  0.00           F  
HETATM   11  N1  UNL     1       0.177   0.169  -0.286  1.00  0.00           N  
HETATM   12  C4  UNL     1      -0.439   1.257   0.280  1.00  0.00           C  
HETATM   13  F8  UNL     1       0.564   2.154   0.734  1.00  0.00           F  
HETATM   14  F9  UNL     1      -1.009   0.949   1.569  1.00  0.00           F  
HETATM   15  C5  UNL     1      -1.456   2.090  -0.366  1.00  0.00           C  
HETATM   16  F10 UNL     1      -1.031   2.669  -1.570  1.00  0.00           F  
HETATM   17  F11 UNL     1      -1.535   3.326   0.426  1.00  0.00           F  
HETATM   18  C6  UNL     1      -2.877   1.663  -0.363  1.00  0.00           C  
HETATM   19  F12 UNL     1      -3.310   1.555   0.971  1.00  0.00           F  
HETATM   20  F13 UNL     1      -3.181   0.482  -0.962  1.00  0.00           F  
HETATM   21  F14 UNL     1      -3.694   2.671  -0.911  1.00  0.00           F  
HETATM   22  C7  UNL     1       1.585   0.437  -0.537  1.00  0.00           C  
HETATM   23  F15 UNL     1       1.877   0.026  -1.870  1.00  0.00           F  
HETATM   24  F16 UNL     1       1.793   1.781  -0.583  1.00  0.00           F  
HETATM   25  C8  UNL     1       2.549  -0.214   0.390  1.00  0.00           C  
HETATM   26  F17 UNL     1       2.556  -1.563   0.446  1.00  0.00           F  
HETATM   27  F18 UNL     1       2.362   0.225   1.712  1.00  0.00           F  
HETATM   28  C9  UNL     1       3.988   0.250   0.081  1.00  0.00           C  
HETATM   29  F19 UNL     1       4.116   1.613   0.218  1.00  0.00           F  
HETATM   30  F20 UNL     1       4.327  -0.207  -1.171  1.00  0.00           F  
HETATM   31  F21 UNL     1       4.788  -0.435   0.994  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
CONECT    8    9   10   11
CONECT   11   12   22
CONECT   12   13   14   15
CONECT   15   16   17   18
CONECT   18   19   20   21
CONECT   22   23   24   25
CONECT   25   26   27   28
CONECT   28   29   30   31
END

HMDB0256337
     RDKit          3D
Perfluorotripropylamine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.0411   -2.4634   -0.4654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -2.2055    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -3.3976    1.4081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -1.2554    1.3857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.1183    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -3.4098   -0.2483 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -2.1230    1.4976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.0623   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -1.1471   -1.8746 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -1.7154   -1.1765 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.1693   -0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    1.2572    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    2.1542    0.7344 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    0.9487    1.5692 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    2.0898   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    2.6687   -1.5704 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    3.3256    0.4257 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    1.6630   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.5545    0.9715 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.4822   -0.9622 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    2.6706   -0.9113 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.4369   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    0.0264   -1.8700 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.7812   -0.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -0.2139    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.5632    0.4456 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.2249    1.7124 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.2498    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.6133    0.2182 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.2068   -1.1709 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.4348    0.9937 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1,2,2,3,3,3-Heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine	ChEBI
F-Tripropylamine	ChEBI
FTPA	ChEBI
Heneicosafluorotripropylamine	ChEBI
Heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine	ChEBI
Perfluamine	ChEBI

Chemical Formula

C₉F₂₁N

Average Molecular Weight

521.072

Monoisotopic Molecular Weight

520.969540427

IUPAC Name

tris(1,1,2,2,3,3,3-heptafluoropropyl)amine

Traditional Name

perfluorotripropylamine

CAS Registry Number

Not Available

SMILES

FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24

InChI Key

JAJLKEVKNDUJBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Nitrogen mustard compounds

Direct Parent

Nitrogen mustard compounds

Alternative Parents

Substituents

Nitrogen mustard
Tertiary aliphatic amine
Tertiary amine
Organopnictogen compound
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Amine
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organofluorine compound (CHEBI:38850 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.82	ALOGPS
logP	7.7	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	52.04 m³·mol⁻¹	ChemAxon
Polarizability	21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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+H]+	186.457	30932474
DeepCCS	[M-H]-	184.062	30932474
DeepCCS	[M-2H]-	217.063	30932474
DeepCCS	[M+Na]+	192.37	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	173.7	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	117.3	32859911
AllCCS	[M+Na-2H]-	114.9	32859911
AllCCS	[M+HCOO]-	112.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perfluorotripropylamine	FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	781.4	Standard polar	33892256
Perfluorotripropylamine	FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	856.1	Standard non polar	33892256
Perfluorotripropylamine	FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	535.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotripropylamine 10V, Positive-QTOF	splash10-00di-0100090000-66fa204732bb20f9f227	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotripropylamine 20V, Positive-QTOF	splash10-00di-0000090000-fbc2828cf829213baa33	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotripropylamine 40V, Positive-QTOF	splash10-014i-4900000000-7f900e2471719dda1edc	2019-02-22	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

13836500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38850

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 Perfluorotripropylamine (HMDB0256337)

MOL for HMDB0256337 (Perfluorotripropylamine)

3D MOL for HMDB0256337 (Perfluorotripropylamine)

3D SDF for HMDB0256337 (Perfluorotripropylamine)

3D-SDF for HMDB0256337 (Perfluorotripropylamine)

PDB for HMDB0256337 (Perfluorotripropylamine)

3D PDB for HMDB0256337 (Perfluorotripropylamine)

SMILES for HMDB0256337 (Perfluorotripropylamine)

INCHI for HMDB0256337 (Perfluorotripropylamine)

Structure for HMDB0256337 (Perfluorotripropylamine)

3D Structure for HMDB0256337 (Perfluorotripropylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra