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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:13:10 UTC

Update Date

2021-09-26 22:58:07 UTC

HMDB ID

HMDB0248047

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Afoxolaner

Description

Afoxolaner, also known as A1443 or AH252723, belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings. Based on a literature review very few articles have been published on Afoxolaner. This compound has been identified in human blood as reported by (PMID: 31557052 ). Afoxolaner is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Afoxolaner 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


  Mrv1572001261616492D          

 42 45  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -2.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -3.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -3.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2704   -1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
 13  7  2  0  0  0  0
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 41 22  2  0  0  0  0
 42 23  1  0  0  0  0
 42 39  1  0  0  0  0
M  END

HMDB0248047
     RDKit          3D
Afoxolaner
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.0503   -1.5408    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5740   -1.1761    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -1.2240    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451   -0.2392    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -0.5770    2.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    0.9016    0.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177    1.5746   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    2.8499    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    3.6268   -1.0867 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    3.5532    0.9238 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    2.4491    0.6838 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1126   -0.1983    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  2  3
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 39 57  1  0
 40 58  1  0
 41 59  1  0
M  END


  Mrv1572001261616492D          

 42 45  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 26  1  0  0  0  0
 36 26  1  0  0  0  0
 37 11  1  0  0  0  0
 37 22  1  0  0  0  0
 38 12  1  4  0  0  0
 38 21  2  0  0  0  0
 39 20  2  0  0  0  0
 40 21  1  0  0  0  0
 41 22  2  0  0  0  0
 42 23  1  0  0  0  0
 42 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248047

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12)=NCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)

> <INCHI_KEY>
OXDDDHGGRFRLEE-UHFFFAOYSA-N

> <FORMULA>
C26H17ClF9N3O3

> <MOLECULAR_WEIGHT>
625.88

> <EXACT_MASS>
625.0814726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.366911053829455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}naphthalen-1-yl)formamido]-N-(2,2,2-trifluoroethyl)ethanimidic acid

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
6.617102961841988

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.6234462799053

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061749195115662

> <JCHEM_PKA_STRONGEST_BASIC>
2.291893055448917

> <JCHEM_POLAR_SURFACE_AREA>
83.28000000000002

> <JCHEM_REFRACTIVITY>
132.50670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl}naphthalen-1-yl)formamido]-N-(2,2,2-trifluoroethyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248047
     RDKit          3D
Afoxolaner
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.0503   -1.5408    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.3462    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -1.1761    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -1.2240    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451   -0.2392    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -0.5770    2.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    0.9016    0.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177    1.5746   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    2.8499    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    3.6268   -1.0867 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    3.5532    0.9238 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    2.4491    0.6838 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -1.2885    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -0.3208    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.1983    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.0339    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -0.8388   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.4407   -0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.8611   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.5329   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    1.2330   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    2.5675    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    3.2620    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    4.9490    1.1956 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    2.6555    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3626    1.3306    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842    0.6508    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6325    1.3955    1.0957 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5293   -0.5748    0.9905 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0636    0.4565   -0.9323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332    0.6547   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.1498   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.0455   -2.7131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    2.4513   -1.4450 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.4387   -2.0938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.3003    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.9801   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -2.8451   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -3.8220   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -3.9345   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -3.0804   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -2.0879   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -1.0204   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -0.9893   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -2.2700    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.1352    2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    0.9964   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144    1.9483   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.2993    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.5774    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    3.1079    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1619    3.2054    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -0.3905   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    0.0151    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.1738    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -2.8015   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -4.4987   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -4.6792   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729   -3.1576   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 20 36  1  0
 16 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 13  1  0
 36 17  1  0
 42 37  1  0
 31 21  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
 14 49  1  0
 15 50  1  0
 22 51  1  0
 25 52  1  0
 31 53  1  0
 36 54  1  0
 36 55  1  0
 38 56  1  0
 39 57  1  0
 40 58  1  0
 41 59  1  0
M  END

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.480  -4.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.133  -4.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.048  -6.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.089  -0.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.726  -3.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.641  -6.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.294  -6.059   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.565  -2.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.395  -7.243   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.058  -2.690   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       7.700  -6.686   0.000  0.00  0.00          Cl+0
HETATM   28  F   UNK     0      13.337   7.700   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      12.773   9.804   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      11.233   7.136   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       1.149  -8.149   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       3.300  -8.489   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       1.490  -5.997   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0       1.552  -3.010   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       3.379  -4.196   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0       2.738  -1.184   0.000  0.00  0.00           F+0
HETATM   37  N   UNK     0       6.668   6.930   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       9.336   8.470   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       6.581  -0.905   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.105  -2.370   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   16                                                       
CONECT    4    2   17                                                       
CONECT    5    6   18                                                       
CONECT    6    5   19                                                       
CONECT    7   13   14                                                       
CONECT    8   13   15                                                       
CONECT    9   14   15                                                       
CONECT   10   20   23                                                       
CONECT   11   21   37                                                       
CONECT   12   24   38                                                       
CONECT   13    7    8   23                                                  
CONECT   14    7    9   25                                                  
CONECT   15    8    9   27                                                  
CONECT   16    3   17   18                                                  
CONECT   17    4   16   19                                                  
CONECT   18    5   16   20                                                  
CONECT   19    6   17   22                                                  
CONECT   20   10   18   39                                                  
CONECT   21   11   38   40                                                  
CONECT   22   19   37   41                                                  
CONECT   23   10   13   26   42                                             
CONECT   24   12   28   29   30                                             
CONECT   25   14   31   32   33                                             
CONECT   26   23   34   35   36                                             
CONECT   27   15                                                            
CONECT   28   24                                                            
CONECT   29   24                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   25                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   26                                                            
CONECT   36   26                                                            
CONECT   37   11   22                                                       
CONECT   38   12   21                                                       
CONECT   39   20   42                                                       
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23   39                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0248047
HETATM    1  O1  UNL     1       4.050  -1.541   2.320  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.641  -1.346   1.148  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.574  -1.176   0.100  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.006  -1.224   0.221  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.445  -0.239   1.213  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.403  -0.577   2.564  1.00  0.00           O  
HETATM    7  N2  UNL     1       6.852   0.902   0.899  1.00  0.00           N  
HETATM    8  C4  UNL     1       7.018   1.575  -0.330  1.00  0.00           C  
HETATM    9  C5  UNL     1       7.822   2.850   0.001  1.00  0.00           C  
HETATM   10  F1  UNL     1       8.068   3.627  -1.087  1.00  0.00           F  
HETATM   11  F2  UNL     1       7.022   3.553   0.924  1.00  0.00           F  
HETATM   12  F3  UNL     1       8.949   2.449   0.684  1.00  0.00           F  
HETATM   13  C6  UNL     1       2.225  -1.289   0.868  1.00  0.00           C  
HETATM   14  C7  UNL     1       1.447  -0.321   1.501  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.113  -0.198   1.204  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.522  -1.034   0.268  1.00  0.00           C  
HETATM   17  C10 UNL     1      -1.938  -0.839  -0.029  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.764  -1.441  -0.781  1.00  0.00           N  
HETATM   19  O3  UNL     1      -4.052  -0.861  -0.721  1.00  0.00           O  
HETATM   20  C11 UNL     1      -3.762   0.533  -0.448  1.00  0.00           C  
HETATM   21  C12 UNL     1      -4.965   1.233  -0.052  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.931   2.567   0.334  1.00  0.00           C  
HETATM   23  C14 UNL     1      -6.035   3.262   0.724  1.00  0.00           C  
HETATM   24 CL1  UNL     1      -5.990   4.949   1.196  1.00  0.00          CL  
HETATM   25  C15 UNL     1      -7.292   2.656   0.753  1.00  0.00           C  
HETATM   26  C16 UNL     1      -7.363   1.331   0.375  1.00  0.00           C  
HETATM   27  C17 UNL     1      -8.684   0.651   0.397  1.00  0.00           C  
HETATM   28  F4  UNL     1      -9.633   1.395   1.096  1.00  0.00           F  
HETATM   29  F5  UNL     1      -8.529  -0.575   0.990  1.00  0.00           F  
HETATM   30  F6  UNL     1      -9.064   0.456  -0.932  1.00  0.00           F  
HETATM   31  C18 UNL     1      -6.233   0.655  -0.013  1.00  0.00           C  
HETATM   32  C19 UNL     1      -3.177   1.150  -1.694  1.00  0.00           C  
HETATM   33  F7  UNL     1      -4.124   1.046  -2.713  1.00  0.00           F  
HETATM   34  F8  UNL     1      -2.802   2.451  -1.445  1.00  0.00           F  
HETATM   35  F9  UNL     1      -2.040   0.439  -2.094  1.00  0.00           F  
HETATM   36  C20 UNL     1      -2.720   0.300   0.630  1.00  0.00           C  
HETATM   37  C21 UNL     1       0.224  -1.980  -0.350  1.00  0.00           C  
HETATM   38  C22 UNL     1      -0.321  -2.845  -1.277  1.00  0.00           C  
HETATM   39  C23 UNL     1       0.438  -3.822  -1.906  1.00  0.00           C  
HETATM   40  C24 UNL     1       1.767  -3.935  -1.605  1.00  0.00           C  
HETATM   41  C25 UNL     1       2.310  -3.080  -0.690  1.00  0.00           C  
HETATM   42  C26 UNL     1       1.591  -2.088  -0.033  1.00  0.00           C  
HETATM   43  H1  UNL     1       4.206  -1.020  -0.887  1.00  0.00           H  
HETATM   44  H2  UNL     1       6.483  -0.989  -0.780  1.00  0.00           H  
HETATM   45  H3  UNL     1       6.354  -2.270   0.450  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.146  -1.135   2.992  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.543   0.996  -1.083  1.00  0.00           H  
HETATM   48  H6  UNL     1       6.014   1.948  -0.700  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.942   0.299   2.258  1.00  0.00           H  
HETATM   50  H8  UNL     1      -0.490   0.577   1.700  1.00  0.00           H  
HETATM   51  H9  UNL     1      -3.977   3.108   0.343  1.00  0.00           H  
HETATM   52  H10 UNL     1      -8.162   3.205   1.060  1.00  0.00           H  
HETATM   53  H11 UNL     1      -6.277  -0.390  -0.313  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.108   0.015   1.592  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.047   1.174   0.607  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.358  -2.801  -1.529  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.030  -4.499  -2.642  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.364  -4.679  -2.110  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.373  -3.158  -0.401  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   43
CONECT    4    5   44   45
CONECT    5    6    7    7
CONECT    6   46
CONECT    7    8
CONECT    8    9   47   48
CONECT    9   10   11   12
CONECT   13   14   14   42
CONECT   14   15   49
CONECT   15   16   16   50
CONECT   16   17   37
CONECT   17   18   18   36
CONECT   18   19
CONECT   19   20
CONECT   20   21   32   36
CONECT   21   22   22   31
CONECT   22   23   51
CONECT   23   24   25   25
CONECT   25   26   52
CONECT   26   27   31   31
CONECT   27   28   29   30
CONECT   31   53
CONECT   32   33   34   35
CONECT   36   54   55
CONECT   37   38   38   42
CONECT   38   39   56
CONECT   39   40   40   57
CONECT   40   41   58
CONECT   41   42   42   59
END

HMDB0248047
     RDKit          3D
Afoxolaner
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.0503   -1.5408    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.3462    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -1.1761    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -1.2240    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451   -0.2392    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -0.5770    2.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    0.9016    0.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177    1.5746   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    2.8499    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    3.6268   -1.0867 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    3.5532    0.9238 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    2.4491    0.6838 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -1.2885    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -0.3208    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.1983    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.0339    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -0.8388   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.4407   -0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.8611   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.5329   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    1.2330   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    2.5675    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    3.2620    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    4.9490    1.1956 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    2.6555    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3626    1.3306    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842    0.6508    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6325    1.3955    1.0957 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5293   -0.5748    0.9905 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0636    0.4565   -0.9323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332    0.6547   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.1498   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.0455   -2.7131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    2.4513   -1.4450 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.4387   -2.0938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.3003    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.9801   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -2.8451   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -3.8220   -1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -3.9345   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -3.0804   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -2.0879   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -1.0204   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -0.9893   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -2.2700    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.1352    2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    0.9964   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144    1.9483   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.2993    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.5774    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    3.1079    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1619    3.2054    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -0.3905   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    0.0151    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.1738    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -2.8015   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -4.4987   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -4.6792   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729   -3.1576   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 20 36  1  0
 16 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 13  1  0
 36 17  1  0
 42 37  1  0
 31 21  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
 14 49  1  0
 15 50  1  0
 22 51  1  0
 25 52  1  0
 31 53  1  0
 36 54  1  0
 36 55  1  0
 38 56  1  0
 39 57  1  0
 40 58  1  0
 41 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(4-{5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}naphthalen-1-yl)formamido]-N-(2,2,2-trifluoroethyl)ethanimidate	HMDB
a1443	HMDB
AH252723	HMDB
4-(5-(3-Chloro-5-(trifluoromethyl)-phenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl)-N-(2- oxo-2-((2,2,2-trifluoroethyl)amino)ethyl-1-naphthalenecarboxamide	HMDB
Afoxolaner	MeSH

Chemical Formula

C₂₆H₁₇ClF₉N₃O₃

Average Molecular Weight

625.88

Monoisotopic Molecular Weight

625.0814726

IUPAC Name

2-[(4-{5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}naphthalen-1-yl)formamido]-N-(2,2,2-trifluoroethyl)ethanimidic acid

Traditional Name

2-[(4-{5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl}naphthalen-1-yl)formamido]-N-(2,2,2-trifluoroethyl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

OC(CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12)=NCC(F)(F)F

InChI Identifier

InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)

InChI Key

OXDDDHGGRFRLEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxamides

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
1-naphthalenecarboxamide
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Trifluoromethylbenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Isoxazoline
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organofluoride
Carbonyl group
Organic nitrogen compound
Alkyl halide
Alkyl fluoride
Organopnictogen compound
Organochloride
Organooxygen compound
Organic oxygen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.29	ALOGPS
logP	6.62	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	2.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	132.51 m³·mol⁻¹	ChemAxon
Polarizability	51.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	253.156	30932474
DeepCCS	[M+Na]+	227.347	30932474
AllCCS	[M+H]+	219.3	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	220.1	32859911
AllCCS	[M+Na]+	220.4	32859911
AllCCS	[M-H]-	198.1	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	198.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Afoxolaner	OC(CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12)=NCC(F)(F)F	4184.5	Standard polar	33892256
Afoxolaner	OC(CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12)=NCC(F)(F)F	3129.0	Standard non polar	33892256
Afoxolaner	OC(CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12)=NCC(F)(F)F	3706.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Afoxolaner,2TMS,isomer #1	C[Si](C)(C)OC(CN(C(=O)C1=CC=C(C2=NOC(C3=CC(Cl)=CC(C(F)(F)F)=C3)(C(F)(F)F)C2)C2=CC=CC=C12)[Si](C)(C)C)=NCC(F)(F)F	3265.6	Semi standard non polar	33892256
Afoxolaner,2TMS,isomer #1	C[Si](C)(C)OC(CN(C(=O)C1=CC=C(C2=NOC(C3=CC(Cl)=CC(C(F)(F)F)=C3)(C(F)(F)F)C2)C2=CC=CC=C12)[Si](C)(C)C)=NCC(F)(F)F	3381.8	Standard non polar	33892256
Afoxolaner,2TMS,isomer #1	C[Si](C)(C)OC(CN(C(=O)C1=CC=C(C2=NOC(C3=CC(Cl)=CC(C(F)(F)F)=C3)(C(F)(F)F)C2)C2=CC=CC=C12)[Si](C)(C)C)=NCC(F)(F)F	3595.6	Standard polar	33892256
Afoxolaner,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C(=O)C1=CC=C(C2=NOC(C3=CC(Cl)=CC(C(F)(F)F)=C3)(C(F)(F)F)C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C)=NCC(F)(F)F	3561.7	Semi standard non polar	33892256
Afoxolaner,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C(=O)C1=CC=C(C2=NOC(C3=CC(Cl)=CC(C(F)(F)F)=C3)(C(F)(F)F)C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C)=NCC(F)(F)F	3726.2	Standard non polar	33892256
Afoxolaner,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C(=O)C1=CC=C(C2=NOC(C3=CC(Cl)=CC(C(F)(F)F)=C3)(C(F)(F)F)C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C)=NCC(F)(F)F	3738.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Afoxolaner GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afoxolaner GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afoxolaner GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afoxolaner GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Afoxolaner 10V, Positive-QTOF	splash10-002b-2132914000-7c09866570f809f83845	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 20V, Positive-QTOF	splash10-0002-9300410000-c61fb98b2a6e6da168fa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 40V, Positive-QTOF	splash10-004j-8330900000-0269c62ddd9ff99b5bae	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 10V, Negative-QTOF	splash10-00di-1121119000-068263f7b2f17d6583a5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 20V, Negative-QTOF	splash10-00fs-8952536000-1c3076f35e5eedce23ca	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 40V, Negative-QTOF	splash10-004m-9611200000-9e30b84e7663ecab9e14	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 10V, Positive-QTOF	splash10-004i-0000009000-a41949506efdaf1e65d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 20V, Positive-QTOF	splash10-00b9-0000839000-a62d9016a7c7317092ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 40V, Positive-QTOF	splash10-00di-0100901000-64a6f6f2b50337e0301c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 10V, Negative-QTOF	splash10-00di-0000009000-c459da5052de03923bae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 20V, Negative-QTOF	splash10-00ec-9000858000-53f33cfacd9a6015a892	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afoxolaner 40V, Negative-QTOF	splash10-00di-7769501000-a55f337f5c86d7b188dd	2021-10-12	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

DB11369

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28651525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Afoxolaner

METLIN ID

Not Available

PubChem Compound

25154249

PDB ID

Not Available

ChEBI ID

Not Available

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 Afoxolaner (HMDB0248047)

MOL for HMDB0248047 (Afoxolaner)

3D MOL for HMDB0248047 (Afoxolaner)

3D SDF for HMDB0248047 (Afoxolaner)

3D-SDF for HMDB0248047 (Afoxolaner)

PDB for HMDB0248047 (Afoxolaner)

3D PDB for HMDB0248047 (Afoxolaner)

SMILES for HMDB0248047 (Afoxolaner)

INCHI for HMDB0248047 (Afoxolaner)

Structure for HMDB0248047 (Afoxolaner)

3D Structure for HMDB0248047 (Afoxolaner)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra