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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:17:32 UTC

Update Date

2021-09-26 23:11:25 UTC

HMDB ID

HMDB0256037

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-Fluorofentanyl

Description

p-Fluorofentanyl belongs to the class of organic compounds known as fentanyls. Fentanyls are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton. Based on a literature review very few articles have been published on p-Fluorofentanyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-fluorofentanyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Fluorofentanyl 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

  Mrv1572010141517112D          

 26 28  0  0  0  0            999 V2000
    0.3571    2.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.9187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  2  0  0  0  0
 14  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11  3  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 14 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0256037
     RDKit          3D
p-Fluorofentanyl
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.3637    3.8416    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    2.8181    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    1.4563    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    1.2828    0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.3413    0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.9777    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -1.4025    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -2.6718    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478   -3.5679    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -4.8156    0.9888 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -3.1755   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -1.8873   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    0.5174    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.1237   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    0.4369   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.4284   -0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.6133   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -0.5477   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -0.3005   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.3635   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    0.5766   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    0.1321   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794   -0.5334    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.7340    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.4872    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.0874    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    3.2921    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    4.6286    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    4.2300   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    3.0364    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    2.9321   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.7070    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -2.9538    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -3.8788   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.6309   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    1.5807    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    0.1662   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.2085   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.1724   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.4880   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.6541    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.5476   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -0.6382   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.4904   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    0.7133   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.0972   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    0.2942   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806   -0.8899    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -1.2585    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.4644    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -1.5038    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -1.0041    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.6438    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 12  6  1  0
 26 13  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END

  Mrv1572010141517112D          

 26 28  0  0  0  0            999 V2000
    0.3571    2.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.9187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  2  0  0  0  0
 14  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11  3  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 14 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256037

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

> <INCHI_KEY>
KXUBAVLIJFTASZ-UHFFFAOYSA-N

> <FORMULA>
C22H27FN2O

> <MOLECULAR_WEIGHT>
354.469

> <EXACT_MASS>
354.21074166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.405546475508125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.9582004846666665

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.739386172922103

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
103.69890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
parafluorofentanyl

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256037
     RDKit          3D
p-Fluorofentanyl
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.3637    3.8416    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    2.8181    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    1.4563    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    1.2828    0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.3413    0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.9777    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -1.4025    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -2.6718    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478   -3.5679    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -4.8156    0.9888 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -3.1755   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -1.8873   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    0.5174    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.1237   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    0.4369   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.4284   -0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.6133   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -0.5477   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -0.3005   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.3635   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    0.5766   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    0.1321   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794   -0.5334    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.7340    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.4872    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.0874    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    3.2921    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    4.6286    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    4.2300   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    3.0364    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    2.9321   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.7070    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -2.9538    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -3.8788   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.6309   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    1.5807    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    0.1662   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.2085   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.1724   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.4880   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.6541    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.5476   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -0.6382   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.4904   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    0.7133   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.0972   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    0.2942   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806   -0.8899    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -1.2585    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.4644    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -1.5038    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -1.0041    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.6438    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 12  6  1  0
 26 13  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 14-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-OCT-15         0                                  
HETATM    1  N   UNK     0       0.667   4.235   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.001   5.005   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.667  -0.385   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.667   2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667   1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.001   6.545   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.667   5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001  -2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001  -4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.334   4.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.000   4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   6.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334  -5.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667  -5.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.334   5.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.000   7.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.334  -6.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667  -6.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.334   6.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.001  -7.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.668   5.005   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      -4.668   7.315   0.000  0.00  0.00           F+0
CONECT    1    2    4    8                                                  
CONECT    2    1    7   14                                                  
CONECT    3    9   11   10                                                  
CONECT    4    1    5    6                                                  
CONECT    5    4   10                                                       
CONECT    6    4    9                                                       
CONECT    7    2                                                            
CONECT    8    1   15   16                                                  
CONECT    9    3    6                                                       
CONECT   10    3    5                                                       
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   17   18                                                  
CONECT   14    2   25                                                       
CONECT   15    8   19                                                       
CONECT   16    8   20                                                       
CONECT   17   13   21                                                       
CONECT   18   13   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   23                                                       
CONECT   21   17   24                                                       
CONECT   22   18   24                                                       
CONECT   23   19   20   26                                                  
CONECT   24   21   22                                                       
CONECT   25   14                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0256037
HETATM    1  C1  UNL     1      -4.364   3.842   0.416  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.240   2.818   0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.776   1.456   0.351  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.005   1.283   0.538  1.00  0.00           O  
HETATM    5  N1  UNL     1      -2.936   0.341   0.279  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.444  -0.978   0.401  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.909  -1.402   1.649  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.400  -2.672   1.832  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.448  -3.568   0.783  1.00  0.00           C  
HETATM   10  F1  UNL     1      -4.935  -4.816   0.989  1.00  0.00           F  
HETATM   11  C8  UNL     1      -4.001  -3.175  -0.442  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.503  -1.887  -0.627  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.509   0.517   0.105  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.971  -0.124  -1.148  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.446   0.437  -1.345  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.091   0.428  -0.085  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.486   0.613  -0.035  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.245  -0.548  -0.636  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.706  -0.300  -0.538  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.429   0.364  -1.510  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.789   0.577  -1.381  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.476   0.132  -0.274  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.779  -0.533   0.711  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.427  -0.734   0.563  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.586  -0.487   0.880  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.794  -0.087   1.312  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.171   3.292   0.970  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.944   4.629   1.076  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.734   4.230  -0.534  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.389   3.036   0.881  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.842   2.932  -0.843  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.881  -0.707   2.501  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.750  -2.954   2.830  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.039  -3.879  -1.261  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.169  -1.631  -1.606  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.207   1.581   0.055  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.631   0.166  -1.989  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.905  -1.209  -1.003  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.942  -0.172  -2.128  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.387   1.488  -1.726  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.797   0.654   1.043  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.830   1.548  -0.527  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.012  -0.638  -1.715  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.013  -1.490  -0.142  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.888   0.713  -2.378  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.347   1.097  -2.141  1.00  0.00           H  
HETATM   47  H21 UNL     1       8.547   0.294  -0.156  1.00  0.00           H  
HETATM   48  H22 UNL     1       7.281  -0.890   1.581  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.864  -1.258   1.329  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.228  -0.464   1.769  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.505  -1.504   0.444  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.398  -1.004   1.591  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.809   0.644   2.149  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4    5
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   11   12   12   34
CONECT   12   35
CONECT   13   14   26   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   25
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   20   24
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   49
CONECT   25   26   50   51
CONECT   26   52   53
END

HMDB0256037
     RDKit          3D
p-Fluorofentanyl
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.3637    3.8416    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    2.8181    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    1.4563    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    1.2828    0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.3413    0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.9777    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -1.4025    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -2.6718    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478   -3.5679    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -4.8156    0.9888 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -3.1755   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -1.8873   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    0.5174    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.1237   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    0.4369   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.4284   -0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.6133   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -0.5477   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -0.3005   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.3635   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    0.5766   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    0.1321   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794   -0.5334    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.7340    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.4872    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.0874    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    3.2921    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    4.6286    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    4.2300   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    3.0364    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    2.9321   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.7070    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -2.9538    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -3.8788   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.6309   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    1.5807    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    0.1662   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.2085   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.1724   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.4880   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.6541    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.5476   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -0.6382   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.4904   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    0.7133   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.0972   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    0.2942   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806   -0.8899    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -1.2585    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.4644    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -1.5038    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -1.0041    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.6438    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Fluorophenyl)-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide	ChEBI
P-Fluorofentanyl	ChEBI
4-Fluorofentanyl	MeSH

Chemical Formula

C₂₂H₂₇FN₂O

Average Molecular Weight

354.469

Monoisotopic Molecular Weight

354.21074166

IUPAC Name

N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

Traditional Name

parafluorofentanyl

CAS Registry Number

Not Available

SMILES

CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

InChI Key

KXUBAVLIJFTASZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fentanyls. Fentanyls are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Fentanyls

Direct Parent

Fentanyls

Alternative Parents

Substituents

Fentanyl
Anilide
Phenethylamine
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid derivative
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:61074 )
organofluorine compound (CHEBI:61074 )
monocarboxylic acid amide (CHEBI:61074 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256037)

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	4.12	ALOGPS
logP	3.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.7 m³·mol⁻¹	ChemAxon
Polarizability	40.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.825	30932474
DeepCCS	[M-H]-	183.467	30932474
DeepCCS	[M-2H]-	217.724	30932474
DeepCCS	[M+Na]+	193.194	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.2	32859911
AllCCS	[M+Na]+	191.9	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	188.0	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Fluorofentanyl	CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1	3697.1	Standard polar	33892256
p-Fluorofentanyl	CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1	2825.1	Standard non polar	33892256
p-Fluorofentanyl	CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1	2757.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Fluorofentanyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5490000000-b7c2209722382a26fcb0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Fluorofentanyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Fluorofentanyl 10V, Positive-QTOF	splash10-0a4i-1139000000-64c8488027b2643c72e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Fluorofentanyl 20V, Positive-QTOF	splash10-0a4i-5963000000-ef862e02ad78c1a8e64c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Fluorofentanyl 40V, Positive-QTOF	splash10-0a4l-5910000000-65051ccdfdd28057f784	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Fluorofentanyl 10V, Negative-QTOF	splash10-0udi-0009000000-bd7960e5528dff4f5f00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Fluorofentanyl 20V, Negative-QTOF	splash10-0f6t-3389000000-8b7a03d840da064fc7e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Fluorofentanyl 40V, Negative-QTOF	splash10-0006-5940000000-fc078b88977a59d024a1	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

DB09177

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

56096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluorofentanyl

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

61074

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 p-Fluorofentanyl (HMDB0256037)

MOL for HMDB0256037 (p-Fluorofentanyl)

3D MOL for HMDB0256037 (p-Fluorofentanyl)

3D SDF for HMDB0256037 (p-Fluorofentanyl)

3D-SDF for HMDB0256037 (p-Fluorofentanyl)

PDB for HMDB0256037 (p-Fluorofentanyl)

3D PDB for HMDB0256037 (p-Fluorofentanyl)

SMILES for HMDB0256037 (p-Fluorofentanyl)

INCHI for HMDB0256037 (p-Fluorofentanyl)

Structure for HMDB0256037 (p-Fluorofentanyl)

3D Structure for HMDB0256037 (p-Fluorofentanyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra