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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:41:28 UTC

Update Date

2021-09-26 23:11:55 UTC

HMDB ID

HMDB0256332

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perfluorophenanthrene

Description

perfluorophenanthrene belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Based on a literature review very few articles have been published on perfluorophenanthrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorophenanthrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorophenanthrene 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


  Mrv1572004221605402D          

 38 40  0  0  0  0            999 V2000
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.0045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.3267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    0.5215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -2.6911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -3.0784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -2.6911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -3.0784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.3640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.9767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -2.3640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -1.9767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.3267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    0.3267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -1.2123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.4377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.2123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -0.4377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  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  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 14  1  0  0  0  0
M  END

HMDB0256332
     RDKit          3D
Perfluorophenanthrene
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.6922    0.0502   -0.4503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.3152    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.9653    1.2276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -1.2944   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -0.8679   -2.2316 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -2.4813   -0.8055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.5903   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -2.7027   -1.0965 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.8710    0.9460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.3783   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.1662   -1.8270 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    0.6764    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    0.1500    1.6453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    0.9142    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    1.7316   -0.8562 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    1.5487    1.3576 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    2.0105    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    2.5621    1.4511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    2.9637   -0.3829 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.9821   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    3.0737   -0.3489 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    2.2224   -2.0486 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    0.7545   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.8949   -1.6764 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    0.9940    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    2.0702    0.2969 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    1.1755    1.7730 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.2154    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    0.0004    1.7346 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.5983   -0.4479 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -1.2513    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -2.3666    1.5957 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8290    2.3690 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.6562    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -2.5419    0.7643 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -2.4943   -0.6626 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.5480   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.9737   -1.9863 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 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
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 14  2  1  0
 37 23  1  0
 37 10  1  0
M  END


  Mrv1572004221605402D          

 38 40  0  0  0  0            999 V2000
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.0045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.3267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    0.5215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -2.6911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -3.0784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -2.6911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -3.0784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.3640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.9767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -2.3640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -1.9767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.3267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    0.3267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -1.2123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.4377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.2123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -0.4377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  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  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256332

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F

> <INCHI_IDENTIFIER>
InChI=1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20

> <INCHI_KEY>
QKENRHXGDUPTEM-UHFFFAOYSA-N

> <FORMULA>
C14F24

> <MOLECULAR_WEIGHT>
624.116

> <EXACT_MASS>
623.961675912

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.197651415033476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosafluoro-tetradecahydrophenanthrene

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
7.401479439333333

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
59.38200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorophenanthrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256332
     RDKit          3D
Perfluorophenanthrene
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.6922    0.0502   -0.4503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.3152    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.9653    1.2276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -1.2944   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -0.8679   -2.2316 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -2.4813   -0.8055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.5903   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -2.7027   -1.0965 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.8710    0.9460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.3783   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.1662   -1.8270 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    0.6764    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    0.1500    1.6453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    0.9142    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    1.7316   -0.8562 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    1.5487    1.3576 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    2.0105    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    2.5621    1.4511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    2.9637   -0.3829 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.9821   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    3.0737   -0.3489 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    2.2224   -2.0486 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    0.7545   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.8949   -1.6764 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    0.9940    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    2.0702    0.2969 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    1.1755    1.7730 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.2154    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    0.0004    1.7346 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.5983   -0.4479 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -1.2513    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -2.3666    1.5957 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8290    2.3690 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.6562    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -2.5419    0.7643 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -2.4943   -0.6626 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.5480   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.9737   -1.9863 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 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
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 14  2  1  0
 37 23  1  0
 37 10  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -0.357  -0.206   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -1.288  -0.008   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       1.953  -4.207   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -2.667  -4.207   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -0.123   0.610   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       1.129   1.333   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -0.907   0.973   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -1.844   1.333   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       1.719  -5.023   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       0.466  -5.746   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      -2.433  -5.023   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -1.181  -5.746   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       2.776  -4.413   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       4.029  -3.690   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -3.491  -4.413   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      -4.743  -3.690   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       4.029   0.610   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       2.776   1.333   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      -4.743   0.610   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      -3.491   1.333   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       4.852  -2.263   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0       4.852  -0.817   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0      -5.567  -2.263   0.000  0.00  0.00           F+0
HETATM   38  F   UNK     0      -5.567  -0.817   0.000  0.00  0.00           F+0
CONECT    1    2    3    5   15                                             
CONECT    2    1    4    6   16                                             
CONECT    3    1    7    9   17                                             
CONECT    4    2    8   10   18                                             
CONECT    5    1   11   19   20                                             
CONECT    6    2   12   21   22                                             
CONECT    7    3    8   23   24                                             
CONECT    8    4    7   25   26                                             
CONECT    9    3   13   27   28                                             
CONECT   10    4   14   29   30                                             
CONECT   11    5   13   31   32                                             
CONECT   12    6   14   33   34                                             
CONECT   13    9   11   35   36                                             
CONECT   14   10   12   37   38                                             
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0256332
HETATM    1  F1  UNL     1      -4.692   0.050  -0.450  1.00  0.00           F  
HETATM    2  C1  UNL     1      -3.451  -0.315   0.035  1.00  0.00           C  
HETATM    3  F2  UNL     1      -3.648  -0.965   1.228  1.00  0.00           F  
HETATM    4  C2  UNL     1      -2.863  -1.294  -0.949  1.00  0.00           C  
HETATM    5  F3  UNL     1      -2.842  -0.868  -2.232  1.00  0.00           F  
HETATM    6  F4  UNL     1      -3.565  -2.481  -0.806  1.00  0.00           F  
HETATM    7  C3  UNL     1      -1.450  -1.590  -0.395  1.00  0.00           C  
HETATM    8  F5  UNL     1      -1.054  -2.703  -1.096  1.00  0.00           F  
HETATM    9  F6  UNL     1      -1.763  -1.871   0.946  1.00  0.00           F  
HETATM   10  C4  UNL     1      -0.637  -0.378  -0.592  1.00  0.00           C  
HETATM   11  F7  UNL     1      -1.065   0.166  -1.827  1.00  0.00           F  
HETATM   12  C5  UNL     1      -1.145   0.676   0.383  1.00  0.00           C  
HETATM   13  F8  UNL     1      -0.954   0.150   1.645  1.00  0.00           F  
HETATM   14  C6  UNL     1      -2.607   0.914   0.213  1.00  0.00           C  
HETATM   15  F9  UNL     1      -2.931   1.732  -0.856  1.00  0.00           F  
HETATM   16  F10 UNL     1      -3.058   1.549   1.358  1.00  0.00           F  
HETATM   17  C7  UNL     1      -0.464   2.010   0.187  1.00  0.00           C  
HETATM   18  F11 UNL     1      -0.213   2.562   1.451  1.00  0.00           F  
HETATM   19  F12 UNL     1      -1.328   2.964  -0.383  1.00  0.00           F  
HETATM   20  C8  UNL     1       0.714   1.982  -0.706  1.00  0.00           C  
HETATM   21  F13 UNL     1       1.524   3.074  -0.349  1.00  0.00           F  
HETATM   22  F14 UNL     1       0.410   2.222  -2.049  1.00  0.00           F  
HETATM   23  C9  UNL     1       1.581   0.755  -0.595  1.00  0.00           C  
HETATM   24  F15 UNL     1       2.484   0.895  -1.676  1.00  0.00           F  
HETATM   25  C10 UNL     1       2.484   0.994   0.584  1.00  0.00           C  
HETATM   26  F16 UNL     1       3.283   2.070   0.297  1.00  0.00           F  
HETATM   27  F17 UNL     1       1.878   1.176   1.773  1.00  0.00           F  
HETATM   28  C11 UNL     1       3.415  -0.215   0.749  1.00  0.00           C  
HETATM   29  F18 UNL     1       4.339   0.000   1.735  1.00  0.00           F  
HETATM   30  F19 UNL     1       3.957  -0.598  -0.448  1.00  0.00           F  
HETATM   31  C12 UNL     1       2.431  -1.251   1.250  1.00  0.00           C  
HETATM   32  F20 UNL     1       3.174  -2.367   1.596  1.00  0.00           F  
HETATM   33  F21 UNL     1       1.786  -0.829   2.369  1.00  0.00           F  
HETATM   34  C13 UNL     1       1.466  -1.656   0.127  1.00  0.00           C  
HETATM   35  F22 UNL     1       0.644  -2.542   0.764  1.00  0.00           F  
HETATM   36  F23 UNL     1       2.289  -2.494  -0.663  1.00  0.00           F  
HETATM   37  C14 UNL     1       0.849  -0.548  -0.630  1.00  0.00           C  
HETATM   38  F24 UNL     1       1.020  -0.974  -1.986  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4   14
CONECT    4    5    6    7
CONECT    7    8    9   10
CONECT   10   11   12   37
CONECT   12   13   14   17
CONECT   14   15   16
CONECT   17   18   19   20
CONECT   20   21   22   23
CONECT   23   24   25   37
CONECT   25   26   27   28
CONECT   28   29   30   31
CONECT   31   32   33   34
CONECT   34   35   36   37
CONECT   37   38
END

HMDB0256332
     RDKit          3D
Perfluorophenanthrene
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.6922    0.0502   -0.4503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.3152    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.9653    1.2276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -1.2944   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -0.8679   -2.2316 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -2.4813   -0.8055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.5903   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -2.7027   -1.0965 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.8710    0.9460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.3783   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.1662   -1.8270 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    0.6764    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    0.1500    1.6453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    0.9142    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    1.7316   -0.8562 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    1.5487    1.3576 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    2.0105    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    2.5621    1.4511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    2.9637   -0.3829 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.9821   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    3.0737   -0.3489 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    2.2224   -2.0486 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    0.7545   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.8949   -1.6764 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    0.9940    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    2.0702    0.2969 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    1.1755    1.7730 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.2154    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    0.0004    1.7346 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.5983   -0.4479 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -1.2513    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -2.3666    1.5957 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8290    2.3690 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.6562    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -2.5419    0.7643 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -2.4943   -0.6626 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.5480   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.9737   -1.9863 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 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
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 14  2  1  0
 37 23  1  0
 37 10  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
APF 215	MeSH
APF-215	MeSH
Vitreon	MeSH
Perfluoroperhydrophenanthrene	MeSH
Perfluorophenanthrene	MeSH

Chemical Formula

C₁₄F₂₄

Average Molecular Weight

624.116

Monoisotopic Molecular Weight

623.961675912

IUPAC Name

tetracosafluoro-tetradecahydrophenanthrene

Traditional Name

perfluorophenanthrene

CAS Registry Number

Not Available

SMILES

FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F

InChI Identifier

InChI=1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20

InChI Key

QKENRHXGDUPTEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

fluorocarbon (CHEBI:39423 )

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	4.65	ALOGPS
logP	7.4	ChemAxon
logS	-3.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	59.38 m³·mol⁻¹	ChemAxon
Polarizability	27.2 Å³	ChemAxon
Number of Rings	3	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-2H]-	239.132	30932474
DeepCCS	[M+Na]+	213.509	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	197.2	32859911
AllCCS	[M+NH4]+	200.0	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	170.2	32859911
AllCCS	[M+Na-2H]-	169.3	32859911
AllCCS	[M+HCOO]-	168.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perfluorophenanthrene	FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F	1036.4	Standard polar	33892256
Perfluorophenanthrene	FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F	947.5	Standard non polar	33892256
Perfluorophenanthrene	FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F	1028.4	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 - Perfluorophenanthrene 10V, Positive-QTOF	splash10-00di-0000009000-346fba52fc5e39f7c87e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorophenanthrene 20V, Positive-QTOF	splash10-00di-0000009000-346fba52fc5e39f7c87e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorophenanthrene 40V, Positive-QTOF	splash10-00di-0000009000-346fba52fc5e39f7c87e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorophenanthrene 10V, Negative-QTOF	splash10-00di-0000009000-06075a31edc62bf4d59f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorophenanthrene 20V, Negative-QTOF	splash10-00di-0000009000-06075a31edc62bf4d59f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorophenanthrene 40V, Negative-QTOF	splash10-00di-0000009000-06075a31edc62bf4d59f	2016-08-03	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

71305

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

39423

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1463791

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 Perfluorophenanthrene (HMDB0256332)

MOL for HMDB0256332 (Perfluorophenanthrene)

3D MOL for HMDB0256332 (Perfluorophenanthrene)

3D SDF for HMDB0256332 (Perfluorophenanthrene)

3D-SDF for HMDB0256332 (Perfluorophenanthrene)

PDB for HMDB0256332 (Perfluorophenanthrene)

3D PDB for HMDB0256332 (Perfluorophenanthrene)

SMILES for HMDB0256332 (Perfluorophenanthrene)

INCHI for HMDB0256332 (Perfluorophenanthrene)

Structure for HMDB0256332 (Perfluorophenanthrene)

3D Structure for HMDB0256332 (Perfluorophenanthrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra