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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:58:07 UTC

Update Date

2021-09-26 23:04:36 UTC

HMDB ID

HMDB0252182

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Febantel

Description

Febantel, also known as rintal, belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Based on a literature review very few articles have been published on Febantel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Febantel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Febantel 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


  Mrv1572001261617052D          

 31 32  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 21 16  1  4  0  0  0
 21 17  2  0  0  0  0
 22 15  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  4  0  0  0
 23 19  2  0  0  0  0
 24 18  1  4  0  0  0
 24 20  2  0  0  0  0
 25 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28 12  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 14  1  0  0  0  0
M  END

HMDB0252182
     RDKit          3D
Febantel
 53 54  0  0  0  0  0  0  0  0999 V2000
   -1.4434    5.2399    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    5.1464    0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    4.0174    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.7570    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    2.3065    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    2.0617    0.7017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    0.8516   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.7266   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.4556   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.6287   -3.4832 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.2007   -3.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.2688   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.6453   -2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -1.9790   -2.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -2.9147   -3.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -2.5301   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -1.5311   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.4162   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -0.2187    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -0.1499    1.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.5593    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.5055    3.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.5582    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -2.8412    3.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -1.3658    4.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -0.1008    5.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -1.0682    0.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.9480    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.2676    1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -1.5397   -0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -2.4864   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    5.2035    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    4.4146   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    6.2278   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    4.0024    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    4.0845    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    2.0229   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.5858   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.7744   -3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268    0.0869   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031   -2.3196   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -3.9657   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -3.2555   -3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -2.4836   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.2724    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -3.1160    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -0.1871    6.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.1039    4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.6743    5.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    0.7129    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -3.3670   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.0069   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -2.8478   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19  7  1  0
 16 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
 31 51  1  0
 31 52  1  0
 31 53  1  0
M  END


  Mrv1572001261617052D          

 31 32  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 21 16  1  4  0  0  0
 21 17  2  0  0  0  0
 22 15  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  4  0  0  0
 23 19  2  0  0  0  0
 24 18  1  4  0  0  0
 24 20  2  0  0  0  0
 25 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28 12  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252182

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(O)=NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(N=C(O)OC)N=C(O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

> <INCHI_KEY>
HMCCXLBXIJMERM-UHFFFAOYSA-N

> <FORMULA>
C20H22N4O6S

> <MOLECULAR_WEIGHT>
446.48

> <EXACT_MASS>
446.126005618

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.361848497585655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulfanyl)phenyl}-2-methoxyethanimidic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
4.794986823999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.271030714722068

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.518957987139453

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3293383878992246

> <JCHEM_POLAR_SURFACE_AREA>
137.82

> <JCHEM_REFRACTIVITY>
120.60400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
febantel

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252182
     RDKit          3D
Febantel
 53 54  0  0  0  0  0  0  0  0999 V2000
   -1.4434    5.2399    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    5.1464    0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    4.0174    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.7570    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    2.3065    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    2.0617    0.7017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    0.8516   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.7266   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.4556   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.6287   -3.4832 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.2007   -3.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.2688   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.6453   -2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -1.9790   -2.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -2.9147   -3.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -2.5301   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -1.5311   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.4162   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -0.2187    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -0.1499    1.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.5593    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.5055    3.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.5582    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -2.8412    3.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -1.3658    4.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -0.1008    5.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -1.0682    0.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.9480    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.2676    1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -1.5397   -0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -2.4864   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    5.2035    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    4.4146   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    6.2278   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    4.0024    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    4.0845    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    2.0229   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.5858   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.7744   -3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268    0.0869   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031   -2.3196   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -3.9657   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -3.2555   -3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -2.4836   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.2724    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -3.1160    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -0.1871    6.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.1039    4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.6743    5.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    0.7129    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -3.3670   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.0069   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -2.8478   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19  7  1  0
 16 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
 31 51  1  0
 31 52  1  0
 31 53  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      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -6.668   8.470   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -6.668  11.550   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -9.336  11.550   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -8.002   9.240   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.669  13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0      -1.334   8.470   0.000  0.00  0.00           S+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11   14   16                                                       
CONECT   12   17   28                                                       
CONECT   13    7    8   31                                                  
CONECT   14    9   11   31                                                  
CONECT   15   10   16   22                                                  
CONECT   16   11   15   21                                                  
CONECT   17   12   21   25                                                  
CONECT   18   22   23   24                                                  
CONECT   19   23   26   29                                                  
CONECT   20   24   27   30                                                  
CONECT   21   16   17                                                       
CONECT   22   15   18                                                       
CONECT   23   18   19                                                       
CONECT   24   18   20                                                       
CONECT   25   17                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28    1   12                                                       
CONECT   29    2   19                                                       
CONECT   30    3   20                                                       
CONECT   31   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0252182
HETATM    1  C1  UNL     1      -1.443   5.240   0.273  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.207   5.146   0.871  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.013   4.017   1.616  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.117   2.757   0.856  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.311   2.307   0.319  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.980   2.062   0.702  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.943   0.852  -0.014  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.615   0.727  -1.236  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.585  -0.456  -1.943  1.00  0.00           C  
HETATM   10  S1  UNL     1       2.427  -0.629  -3.483  1.00  0.00           S  
HETATM   11  C7  UNL     1       4.105  -1.201  -3.290  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.112  -0.269  -3.132  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.440  -0.645  -2.976  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.784  -1.979  -2.976  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.803  -2.915  -3.131  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.467  -2.530  -3.288  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.885  -1.531  -1.443  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.216  -1.416  -0.232  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.246  -0.219   0.484  1.00  0.00           C  
HETATM   20  N2  UNL     1      -0.465  -0.150   1.737  1.00  0.00           N  
HETATM   21  C16 UNL     1      -1.677  -0.559   1.803  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.400  -0.505   3.016  1.00  0.00           N  
HETATM   23  C17 UNL     1      -2.873  -1.558   3.602  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.740  -2.841   3.135  1.00  0.00           O  
HETATM   25  O4  UNL     1      -3.565  -1.366   4.790  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.148  -0.101   5.064  1.00  0.00           C  
HETATM   27  N4  UNL     1      -2.306  -1.068   0.656  1.00  0.00           N  
HETATM   28  C19 UNL     1      -3.518  -0.948   0.316  1.00  0.00           C  
HETATM   29  O5  UNL     1      -4.494  -0.268   1.035  1.00  0.00           O  
HETATM   30  O6  UNL     1      -3.935  -1.540  -0.877  1.00  0.00           O  
HETATM   31  C20 UNL     1      -3.127  -2.486  -1.545  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.225   5.204   1.086  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.648   4.415  -0.422  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.537   6.228  -0.263  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.769   4.002   2.443  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.992   4.084   2.108  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.421   2.023  -0.638  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.143   1.586  -1.582  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.851   0.774  -3.130  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.227   0.087  -2.853  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.803  -2.320  -2.858  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.048  -3.966  -3.135  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.670  -3.255  -3.412  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.824  -2.484  -1.950  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.324  -2.272   0.135  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.690  -3.116   2.166  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.640  -0.187   6.056  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.949   0.104   4.335  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.363   0.674   5.104  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.478   0.713   1.220  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.941  -3.367  -0.872  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.160  -2.007  -1.822  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.683  -2.848  -2.424  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   35   36
CONECT    4    5    6    6
CONECT    5   37
CONECT    6    7
CONECT    7    8    8   19
CONECT    8    9   38
CONECT    9   10   17   17
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   43
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20
CONECT   20   21   21
CONECT   21   22   27
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   46
CONECT   25   26
CONECT   26   47   48   49
CONECT   27   28   28
CONECT   28   29   30
CONECT   29   50
CONECT   30   31
CONECT   31   51   52   53
END

HMDB0252182
     RDKit          3D
Febantel
 53 54  0  0  0  0  0  0  0  0999 V2000
   -1.4434    5.2399    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    5.1464    0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    4.0174    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.7570    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    2.3065    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    2.0617    0.7017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    0.8516   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.7266   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.4556   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.6287   -3.4832 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.2007   -3.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.2688   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.6453   -2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -1.9790   -2.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -2.9147   -3.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -2.5301   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -1.5311   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.4162   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -0.2187    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -0.1499    1.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.5593    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.5055    3.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.5582    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -2.8412    3.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -1.3658    4.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -0.1008    5.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -1.0682    0.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.9480    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.2676    1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -1.5397   -0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -2.4864   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    5.2035    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    4.4146   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    6.2278   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    4.0024    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    4.0845    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    2.0229   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.5858   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.7744   -3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268    0.0869   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031   -2.3196   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -3.9657   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -3.2555   -3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -2.4836   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.2724    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -3.1160    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -0.1871    6.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.1039    4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.6743    5.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    0.7129    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -3.3670   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.0069   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -2.8478   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19  7  1  0
 16 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
 31 51  1  0
 31 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rintal	Kegg
Methyl N-[[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylanilino]-(methoxycarbonylamino)methylidene]carbamic acid	Generator
Methyl N-[[2-[(2-methoxyacetyl)amino]-4-phenylsulphanylanilino]-(methoxycarbonylamino)methylidene]carbamate	Generator
Methyl N-[[2-[(2-methoxyacetyl)amino]-4-phenylsulphanylanilino]-(methoxycarbonylamino)methylidene]carbamic acid	Generator
N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulfanyl)phenyl}-2-methoxyethanimidate	Generator
N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulphanyl)phenyl}-2-methoxyethanimidate	Generator
N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulphanyl)phenyl}-2-methoxyethanimidic acid	Generator

Chemical Formula

C₂₀H₂₂N₄O₆S

Average Molecular Weight

446.48

Monoisotopic Molecular Weight

446.126005618

IUPAC Name

N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulfanyl)phenyl}-2-methoxyethanimidic acid

Traditional Name

febantel

CAS Registry Number

Not Available

SMILES

COCC(O)=NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(N=C(O)OC)N=C(O)OC

InChI Identifier

InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

InChI Key

HMCCXLBXIJMERM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
Anilide
Thiophenol ether
N-arylamide
Monocyclic benzene moiety
Benzenoid
Carbamic acid ester
Methylcarbamate
Carboxamide group
Guanidine
Carbonic acid derivative
Secondary carboxylic acid amide
Sulfenyl compound
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Imine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252182)

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	2.78	ALOGPS
logP	4.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.6 m³·mol⁻¹	ChemAxon
Polarizability	45.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.855	30932474
DeepCCS	[M-H]-	198.497	30932474
DeepCCS	[M-2H]-	231.866	30932474
DeepCCS	[M+Na]+	207.095	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	204.3	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	199.5	32859911
AllCCS	[M+HCOO]-	199.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.7967 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2498.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	517.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	793.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1116.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	513.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1477.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	283.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	106.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	98.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Febantel	COCC(O)=NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(N=C(O)OC)N=C(O)OC	4410.5	Standard polar	33892256
Febantel	COCC(O)=NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(N=C(O)OC)N=C(O)OC	3554.6	Standard non polar	33892256
Febantel	COCC(O)=NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(N=C(O)OC)N=C(O)OC	3465.5	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 - Febantel GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-5119200000-fb19022e730cbb08f606	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febantel GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	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 - Febantel 10V, Positive-QTOF	splash10-006t-0109600000-df7ca50272d94f6259d6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 20V, Positive-QTOF	splash10-00y0-2009300000-f2ec0fbbf79373e093cc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 40V, Positive-QTOF	splash10-0a4i-2927000000-a64a071a71dda3bb79c7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 10V, Negative-QTOF	splash10-0bta-5005900000-434c2fe2c52dd5aa58f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 20V, Negative-QTOF	splash10-06za-5109500000-c9e3673bfec085d1eae3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 40V, Negative-QTOF	splash10-0bu3-3119000000-24e926fa3e1f99e23ef0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 10V, Positive-QTOF	splash10-000j-0008900000-a6e1caf6601e0cbfada7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 20V, Positive-QTOF	splash10-00to-0019100000-63a540012a18eb343b01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 40V, Positive-QTOF	splash10-0fxx-0179000000-001ef2c8819d48e4bd70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 10V, Negative-QTOF	splash10-0019-0009000000-14b5e5ff49943ade22e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 20V, Negative-QTOF	splash10-00lu-4009000000-8ea8c8196ebb16ca85e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febantel 40V, Negative-QTOF	splash10-0536-1009000000-67373e71fe4753d5524c	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

DB11409

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4514715

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

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 Febantel (HMDB0252182)

MOL for HMDB0252182 (Febantel)

3D MOL for HMDB0252182 (Febantel)

3D SDF for HMDB0252182 (Febantel)

3D-SDF for HMDB0252182 (Febantel)

PDB for HMDB0252182 (Febantel)

3D PDB for HMDB0252182 (Febantel)

SMILES for HMDB0252182 (Febantel)

INCHI for HMDB0252182 (Febantel)

Structure for HMDB0252182 (Febantel)

3D Structure for HMDB0252182 (Febantel)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra