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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:45 UTC

Update Date

2021-09-14 15:47:40 UTC

HMDB ID

HMDB0061032

Secondary Accession Numbers

HMDB61032

Metabolite Identification

Common Name

N-debutylhalofantrine

Description

N-debutylhalofantrine is a metabolite of halofantrine. Halofantrine is a drug used to treat malaria. Halofantrine's structure contains a substituted phenanthrene, and is related to the antimalarial drugs quinine and lumefantrine. Marketed as Halfan, halofantrine is never used to prevent malaria and its mode of action is unknown. A crystallographic study have shown that halofantrine binds to hematin in vitro, suggesting a possible mechanism of action. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 07091309132D          

 29 31  0  0  0  0            999 V2000
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    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
    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  1  0  0  0  0
 28  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0061032
     RDKit          3D
N-debutylhalofantrine
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.3826    1.3318   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.1120    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.0423    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -0.9068    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    0.1171   -0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.1623    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.9498   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -1.3120   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.6690    1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.3879   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.9489    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.8488    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    3.1767    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    3.7427    0.6716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    4.0545    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.6085    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    4.6265    0.7275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    2.2508    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    1.3519    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.0090   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -0.4501   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -1.7881   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -2.3184   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7096   -2.2701   -1.9361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2736   -1.5822    0.1579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -3.6604   -0.2261 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -2.6283   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -2.1781   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -0.8561   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    1.4416   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    2.2228    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.2799   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.3671    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -0.1949    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -1.3701   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -1.9586    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -1.9171    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -0.7588    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.0200   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.1681   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.3607    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.8561   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -1.8773   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.3216   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.9002    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.4057    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    5.1136    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.8940    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    0.1477   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -3.6872   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -2.8811   -0.5847 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27 28  1  0
 28 29  2  0
 29 10  1  0
 19 12  1  0
 29 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 15 47  1  0
 18 48  1  0
 21 49  1  0
 27 50  1  0
 28 51  1  0
M  END

  Mrv0541 07091309132D          

 29 31  0  0  0  0            999 V2000
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    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
    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  1  0  0  0  0
 28  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061032

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNCCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-21(29)19-12-18-17(10-14(23)11-20(18)24)16-9-13(22(25,26)27)4-5-15(16)19/h4-5,9-12,21,28-29H,2-3,6-8H2,1H3

> <INCHI_KEY>
FYHCHSNOXWVJJT-UHFFFAOYSA-N

> <FORMULA>
C22H22Cl2F3NO

> <MOLECULAR_WEIGHT>
444.317

> <EXACT_MASS>
443.10305436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93450027548681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
6.350009804999999

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.471085829462549

> <JCHEM_PKA_STRONGEST_BASIC>
9.92669618320734

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
112.49119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061032
     RDKit          3D
N-debutylhalofantrine
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.3826    1.3318   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.1120    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.0423    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -0.9068    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    0.1171   -0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.1623    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.9498   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -1.3120   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.6690    1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.3879   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.9489    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.8488    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    3.1767    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    3.7427    0.6716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    4.0545    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.6085    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    4.6265    0.7275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    2.2508    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    1.3519    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.0090   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -0.4501   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -1.7881   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -2.3184   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7096   -2.2701   -1.9361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2736   -1.5822    0.1579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -3.6604   -0.2261 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -2.6283   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -2.1781   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -0.8561   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    1.4416   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    2.2228    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.2799   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.3671    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -0.1949    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -1.3701   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -1.9586    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -1.9171    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -0.7588    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.0200   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.1681   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.3607    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.8561   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -1.8773   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.3216   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.9002    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.4057    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    5.1136    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.8940    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    0.1477   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -3.6872   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -2.8811   -0.5847 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27 28  1  0
 28 29  2  0
 29 10  1  0
 19 12  1  0
 29 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 15 47  1  0
 18 48  1  0
 21 49  1  0
 27 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0       0.000  -3.080   0.000  0.00  0.00          Cl+0
HETATM   25  F   UNK     0       6.668   5.390   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       6.105   3.286   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       4.565   5.954   0.000  0.00  0.00           F+0
HETATM   28  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5   13                                                       
CONECT    5    4   15                                                       
CONECT    6    8   21                                                       
CONECT    7    3   28                                                       
CONECT    8    6   28                                                       
CONECT    9   13   16                                                       
CONECT   10   14   17                                                       
CONECT   11   14   20                                                       
CONECT   12   18   19                                                       
CONECT   13    4    9   22                                                  
CONECT   14   10   11   23                                                  
CONECT   15    5   16   19                                                  
CONECT   16    9   15   17                                                  
CONECT   17   10   16   18                                                  
CONECT   18   12   17   20                                                  
CONECT   19   12   15   21                                                  
CONECT   20   11   18   24                                                  
CONECT   21    6   19   29                                                  
CONECT   22   13   25   26   27                                             
CONECT   23   14                                                            
CONECT   24   20                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27   22                                                            
CONECT   28    7    8                                                       
CONECT   29   21                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0061032
HETATM    1  C1  UNL     1       6.383   1.332  -0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.584   0.112   0.591  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.728  -1.042   0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.255  -0.907   0.412  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.588   0.117  -0.305  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.137   0.162   0.073  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.393  -0.950  -0.509  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.013  -1.312  -0.141  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.161  -1.669   1.287  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.060  -0.388  -0.110  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.908   0.949   0.135  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.974   1.849   0.270  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.759   3.177   0.530  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -0.115   3.743   0.672  1.00  0.00          CL  
HETATM   15  C12 UNL     1      -2.798   4.054   0.677  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.088   3.608   0.562  1.00  0.00           C  
HETATM   17 CL2  UNL     1      -5.491   4.627   0.728  1.00  0.00          CL  
HETATM   18  C14 UNL     1      -4.296   2.251   0.294  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.261   1.352   0.146  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.479   0.009  -0.102  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.771  -0.450  -0.213  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.003  -1.788  -0.456  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.413  -2.318  -0.576  1.00  0.00           C  
HETATM   24  F1  UNL     1      -6.710  -2.270  -1.936  1.00  0.00           F  
HETATM   25  F2  UNL     1      -7.274  -1.582   0.158  1.00  0.00           F  
HETATM   26  F3  UNL     1      -6.393  -3.660  -0.226  1.00  0.00           F  
HETATM   27  C20 UNL     1      -3.943  -2.628  -0.581  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.618  -2.178  -0.469  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.390  -0.856  -0.229  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.320   1.442  -0.899  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.391   2.223   0.412  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.494   1.280  -0.855  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.345   0.367   1.669  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.674  -0.195   0.563  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.926  -1.370  -0.823  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.032  -1.959   0.843  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.839  -1.917   0.148  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.015  -0.759   1.516  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.623  -0.020  -1.357  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.893   1.168  -0.452  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.102   0.361   1.128  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.440  -0.856  -1.685  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.068  -1.877  -0.421  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.152  -2.322  -0.557  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.063  -0.900   1.826  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.045   1.406   0.265  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.608   5.114   0.892  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.305   1.894   0.190  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.662   0.148  -0.128  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.080  -3.687  -0.777  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.834  -2.881  -0.585  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   10   44
CONECT    9   45
CONECT   10   11   11   29
CONECT   11   12   46
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   15   16   16   47
CONECT   16   17   18
CONECT   18   19   19   48
CONECT   19   20
CONECT   20   21   21   29
CONECT   21   22   49
CONECT   22   23   27   27
CONECT   23   24   25   26
CONECT   27   28   50
CONECT   28   29   29   51
END

HMDB0061032
     RDKit          3D
N-debutylhalofantrine
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.3826    1.3318   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.1120    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.0423    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -0.9068    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    0.1171   -0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.1623    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.9498   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -1.3120   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.6690    1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.3879   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.9489    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.8488    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    3.1767    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    3.7427    0.6716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    4.0545    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.6085    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    4.6265    0.7275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    2.2508    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    1.3519    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.0090   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -0.4501   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -1.7881   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -2.3184   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7096   -2.2701   -1.9361 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2736   -1.5822    0.1579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -3.6604   -0.2261 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -2.6283   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -2.1781   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -0.8561   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    1.4416   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    2.2228    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.2799   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.3671    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -0.1949    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -1.3701   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -1.9586    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -1.9171    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -0.7588    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.0200   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.1681   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.3607    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.8561   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -1.8773   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.3216   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.9002    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.4057    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    5.1136    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.8940    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    0.1477   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -3.6872   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -2.8811   -0.5847 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27 28  1  0
 28 29  2  0
 29 10  1  0
 19 12  1  0
 29 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 15 47  1  0
 18 48  1  0
 21 49  1  0
 27 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Desbutylhalofantrine	HMDB
1,3-Dichloro-6-trifluoromethyl-9-phenanthryl-3-(N-butyl)aminopropanol	HMDB
Monodesbutylhalofantrine	HMDB

Chemical Formula

C₂₂H₂₂Cl₂F₃NO

Average Molecular Weight

444.317

Monoisotopic Molecular Weight

443.10305436

IUPAC Name

3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

Traditional Name

3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCNCCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F

InChI Identifier

InChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-21(29)19-12-18-17(10-14(23)11-20(18)24)16-9-13(22(25,26)27)4-5-15(16)19/h4-5,9-12,21,28-29H,2-3,6-8H2,1H3

InChI Key

FYHCHSNOXWVJJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Chloronaphthalene
Naphthalene
Aralkylamine
Aryl chloride
Aryl halide
1,3-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061032)

Organ

Kidney (HMDB: HMDB0061032)
Liver (HMDB: HMDB0061032)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061032)

Cellular substructure

Cytoplasm (HMDB: HMDB0061032)
Membrane (HMDB: HMDB0061032)

Source

Endogenous

Endogenous (HMDB: HMDB0061032)

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
Water Solubility	0.00011 g/L	ALOGPS
logP	5.62	ALOGPS
logP	6.35	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	14.47	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.49 m³·mol⁻¹	ChemAxon
Polarizability	43.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	201.575	30932474
DeepCCS	[M-H]-	199.095	30932474
DeepCCS	[M-2H]-	233.508	30932474
DeepCCS	[M+Na]+	209.487	30932474
AllCCS	[M+H]+	198.1	32859911
AllCCS	[M+H-H2O]+	195.9	32859911
AllCCS	[M+NH4]+	200.2	32859911
AllCCS	[M+Na]+	200.7	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	196.8	32859911
AllCCS	[M+HCOO]-	197.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-debutylhalofantrine	CCCCNCCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F	3498.3	Standard polar	33892256
N-debutylhalofantrine	CCCCNCCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F	3010.5	Standard non polar	33892256
N-debutylhalofantrine	CCCCNCCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F	3075.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-debutylhalofantrine,1TMS,isomer #1	CCCCNCCC(O[Si](C)(C)C)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12	2903.3	Semi standard non polar	33892256
N-debutylhalofantrine,1TMS,isomer #2	CCCCN(CCC(O)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12)[Si](C)(C)C	2977.3	Semi standard non polar	33892256
N-debutylhalofantrine,2TMS,isomer #1	CCCCN(CCC(O[Si](C)(C)C)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12)[Si](C)(C)C	2976.0	Semi standard non polar	33892256
N-debutylhalofantrine,2TMS,isomer #1	CCCCN(CCC(O[Si](C)(C)C)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12)[Si](C)(C)C	3046.5	Standard non polar	33892256
N-debutylhalofantrine,2TMS,isomer #1	CCCCN(CCC(O[Si](C)(C)C)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12)[Si](C)(C)C	3089.0	Standard polar	33892256
N-debutylhalofantrine,1TBDMS,isomer #1	CCCCNCCC(O[Si](C)(C)C(C)(C)C)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12	3126.5	Semi standard non polar	33892256
N-debutylhalofantrine,1TBDMS,isomer #2	CCCCN(CCC(O)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12)[Si](C)(C)C(C)(C)C	3211.9	Semi standard non polar	33892256
N-debutylhalofantrine,2TBDMS,isomer #1	CCCCN(CCC(O[Si](C)(C)C(C)(C)C)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12)[Si](C)(C)C(C)(C)C	3411.0	Semi standard non polar	33892256
N-debutylhalofantrine,2TBDMS,isomer #1	CCCCN(CCC(O[Si](C)(C)C(C)(C)C)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12)[Si](C)(C)C(C)(C)C	3430.3	Standard non polar	33892256
N-debutylhalofantrine,2TBDMS,isomer #1	CCCCN(CCC(O[Si](C)(C)C(C)(C)C)C1=CC2=C(Cl)C=C(Cl)C=C2C2=CC(C(F)(F)F)=CC=C12)[Si](C)(C)C(C)(C)C	3251.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-debutylhalofantrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5009100000-b2331b106c3a5a55918d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-debutylhalofantrine GC-MS (1 TMS) - 70eV, Positive	splash10-014i-4000900000-6c9cd4538cb7ca818be3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-debutylhalofantrine 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 - N-debutylhalofantrine 10V, Positive-QTOF	splash10-004l-1000900000-162a1846e52346566075	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 20V, Positive-QTOF	splash10-0a4i-9006300000-e98669b3d0bc7c2bbf2a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 40V, Positive-QTOF	splash10-0a4i-9006000000-e460648bb9ff36763e3c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 10V, Negative-QTOF	splash10-0006-0000900000-2908b0de7da3c784bc4c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 20V, Negative-QTOF	splash10-006x-1102900000-20adea003e703ce0723f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 40V, Negative-QTOF	splash10-03k9-7009000000-c20fab2e325aa07f4b57	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 10V, Negative-QTOF	splash10-0006-0000900000-3bf1dbb0949269ec583c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 20V, Negative-QTOF	splash10-0006-1002900000-c299ef71ccb355778a03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 40V, Negative-QTOF	splash10-03di-2009000000-811a5f6092290e712efd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 10V, Positive-QTOF	splash10-0006-0000900000-bbe2082b44c1f2cdded1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 20V, Positive-QTOF	splash10-0fk9-0009100000-2521776c39f18b08c8c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-debutylhalofantrine 40V, Positive-QTOF	splash10-0pvi-4009000000-3138e1fe1dae026a0d2a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115076

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

Not Available

Showing metabocard for N-debutylhalofantrine (HMDB0061032)

MOL for HMDB0061032 (N-debutylhalofantrine)

3D MOL for HMDB0061032 (N-debutylhalofantrine)

3D SDF for HMDB0061032 (N-debutylhalofantrine)

3D-SDF for HMDB0061032 (N-debutylhalofantrine)

PDB for HMDB0061032 (N-debutylhalofantrine)

3D PDB for HMDB0061032 (N-debutylhalofantrine)

SMILES for HMDB0061032 (N-debutylhalofantrine)

INCHI for HMDB0061032 (N-debutylhalofantrine)

Structure for HMDB0061032 (N-debutylhalofantrine)

3D Structure for HMDB0061032 (N-debutylhalofantrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra