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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:06:17 UTC

Update Date

2021-09-14 15:25:43 UTC

HMDB ID

HMDB0060903

Secondary Accession Numbers

HMDB60903

Metabolite Identification

Common Name

Reduced haloperidol

Description

Reduced haloperidol belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. It is in the butyrophenone class of antipsychotic medications and has pharmacological effects similar to the phenothiazines. Reduced haloperidol is a very strong basic compound (based on its pKa). Reduced haloperidol is a metabolite of haloperidol. Haloperidol is an older antipsychotic used in the treatment of schizophrenia and acute psychotic states and delirium. Haloperidol is a typical antipsychotic.

Structure

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


  Mrv0541 09041313262D          

 26 28  0  0  0  0            999 V2000
    5.4436    5.1416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.1416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0060903
     RDKit          3D
Reduced haloperidol
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.2614   -2.0244   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -0.6764   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.3762    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -1.0797   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.7853    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.3690    0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.7223   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.1175   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.7267   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -1.5777   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    0.3677   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    0.9615    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    1.9825    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848    2.4533    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6573    3.7654    0.2268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454    1.8541   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    0.8367   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.5211    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -1.4008    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.0749   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    1.3147   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    2.0274   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    1.5114    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044    2.2300    0.7983 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936    0.2735    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -0.4459    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -2.1460   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.3725   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.7000    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.7974    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -0.6572   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -2.1632   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.3128    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.2851    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.1370   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -1.4041   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.9919   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -0.0804   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -2.2103   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247    0.6546    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    2.4352    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    2.2410   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    0.4082   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -2.6202    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -1.3004    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.5214    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -2.2926    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.6744   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    2.9940   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -0.1064    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -1.4219    1.2707 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
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19  6  1  0
 26 20  1  0
 17 11  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv0541 09041313262D          

 26 28  0  0  0  0            999 V2000
    5.4436    5.1416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.1416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060903

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2

> <INCHI_KEY>
WNZBBTJFOIOEMP-UHFFFAOYSA-N

> <FORMULA>
C21H25ClFNO2

> <MOLECULAR_WEIGHT>
377.88

> <EXACT_MASS>
377.155784961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44404530391268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.5746780873333326

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.567249521277219

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840033594225009

> <JCHEM_PKA_STRONGEST_BASIC>
8.66433693703788

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
103.32090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060903
     RDKit          3D
Reduced haloperidol
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.2614   -2.0244   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -0.6764   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.3762    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -1.0797   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.7853    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.3690    0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.7223   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.1175   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.7267   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -1.5777   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    0.3677   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    0.9615    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    1.9825    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848    2.4533    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6573    3.7654    0.2268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454    1.8541   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    0.8367   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.5211    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -1.4008    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.0749   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    1.3147   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    2.0274   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    1.5114    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044    2.2300    0.7983 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936    0.2735    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -0.4459    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -2.1460   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.3725   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.7000    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.7974    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -0.6572   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -2.1632   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.3128    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.2851    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.1370   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -1.4041   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.9919   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -0.0804   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -2.2103   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247    0.6546    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    2.4352    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    2.2410   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    0.4082   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -2.6202    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -1.3004    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.5214    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -2.2926    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.6744   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    2.9940   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -0.1064    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -1.4219    1.2707 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
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19  6  1  0
 26 20  1  0
 17 11  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 04-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-13         0                                  
HETATM    1 Cl   UNK     0      10.161   9.598   0.000  0.00  0.00          Cl+0
HETATM    2  F   UNK     0       4.414  -9.598   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0       6.311   5.596   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.081   1.183   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.081   4.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.748   3.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415   3.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748   1.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   1.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -0.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.851   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748  -1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.391   5.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.851   8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.161   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.391   8.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414  -4.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.748  -5.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080  -5.748   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.748  -7.288   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -7.288   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -8.058   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2   26                                                            
CONECT    3    6                                                            
CONECT    4   19                                                            
CONECT    5    9   10   11                                                  
CONECT    6    3    7    8   12                                             
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    5    7                                                       
CONECT   10    5    8                                                       
CONECT   11    5   13                                                       
CONECT   12    6   14   15                                                  
CONECT   13   11   16                                                       
CONECT   14   12   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   20                                                       
CONECT   19    4   16   21                                                  
CONECT   20    1   17   18                                                  
CONECT   21   19   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   26                                                       
CONECT   26    2   24   25                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0060903
HETATM    1  O1  UNL     1       4.261  -2.024  -0.612  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.961  -0.676  -0.482  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.818  -0.376   0.448  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.605  -1.080  -0.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.406  -0.785   0.686  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.831  -1.369   0.173  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.162  -0.722  -1.057  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.492  -0.118  -1.195  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.621  -0.727  -0.428  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.291  -1.578  -1.349  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.597   0.368  -0.173  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.843   0.961   1.014  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.767   1.982   1.128  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.485   2.453   0.058  1.00  0.00           C  
HETATM   15 CL1  UNL     1      -7.657   3.765   0.227  1.00  0.00          CL  
HETATM   16  C12 UNL     1      -6.245   1.854  -1.174  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.322   0.837  -1.277  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.227  -1.521   0.744  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.817  -1.401   1.191  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.161   0.075  -0.110  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.361   1.315  -0.721  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.487   2.027  -0.404  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.397   1.511   0.506  1.00  0.00           C  
HETATM   24  F1  UNL     1       8.504   2.230   0.798  1.00  0.00           F  
HETATM   25  C20 UNL     1       7.194   0.274   1.113  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.044  -0.446   0.785  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.788  -2.146  -1.444  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.660  -0.373  -1.538  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.613   0.700   0.520  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.017  -0.797   1.461  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.437  -0.657  -1.163  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.870  -2.163  -0.148  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.282   0.313   0.792  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.559  -1.285   1.688  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.415   0.137  -1.189  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.955  -1.404  -1.919  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.432   0.992  -0.946  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.722  -0.080  -2.307  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.808  -2.210  -0.813  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.325   0.655   1.881  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.935   2.435   2.106  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.826   2.241  -2.013  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.178   0.408  -2.272  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.415  -2.620   0.553  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.880  -1.300   1.610  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.641  -0.521   1.855  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.606  -2.293   1.841  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.619   1.674  -1.432  1.00  0.00           H  
HETATM   49  H23 UNL     1       6.656   2.994  -0.880  1.00  0.00           H  
HETATM   50  H24 UNL     1       7.917  -0.106   1.814  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.876  -1.422   1.271  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3   20   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   19
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   11   18
CONECT   10   39
CONECT   11   12   12   17
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   16
CONECT   16   17   17   42
CONECT   17   43
CONECT   18   19   44   45
CONECT   19   46   47
CONECT   20   21   21   26
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   25
CONECT   25   26   26   50
CONECT   26   51
END

HMDB0060903
     RDKit          3D
Reduced haloperidol
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.2614   -2.0244   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -0.6764   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.3762    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -1.0797   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.7853    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.3690    0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.7223   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.1175   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.7267   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -1.5777   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    0.3677   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    0.9615    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    1.9825    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848    2.4533    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6573    3.7654    0.2268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454    1.8541   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    0.8367   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.5211    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -1.4008    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.0749   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    1.3147   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    2.0274   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    1.5114    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044    2.2300    0.7983 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936    0.2735    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -0.4459    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -2.1460   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.3725   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.7000    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.7974    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -0.6572   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -2.1632   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.3128    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.2851    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.1370   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -1.4041   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.9919   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -0.0804   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -2.2103   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247    0.6546    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    2.4352    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    2.2410   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    0.4082   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -2.6202    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -1.3004    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.5214    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -2.2926    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.6744   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    2.9940   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -0.1064    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -1.4219    1.2707 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
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19  6  1  0
 26 20  1  0
 17 11  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanol	HMDB
Reduced haloperidol	MeSH
Hydroxyhaloperidol	MeSH

Chemical Formula

C₂₁H₂₅ClFNO₂

Average Molecular Weight

377.88

Monoisotopic Molecular Weight

377.155784961

IUPAC Name

4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol

Traditional Name

4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol

CAS Registry Number

Not Available

SMILES

OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2

InChI Key

WNZBBTJFOIOEMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Phenylbutylamine
Aralkylamine
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Alcohol
Organofluoride
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060903)

Organ

Kidney (HMDB: HMDB0060903)
Liver (HMDB: HMDB0060903)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060903)

Cellular substructure

Cytoplasm (HMDB: HMDB0060903)
Membrane (HMDB: HMDB0060903)

Source

Endogenous

Endogenous (HMDB: HMDB0060903)

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	0.013 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	8.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.32 m³·mol⁻¹	ChemAxon
Polarizability	39.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	189.17	30932474
DeepCCS	[M-H]-	186.756	30932474
DeepCCS	[M-2H]-	221.202	30932474
DeepCCS	[M+Na]+	197.233	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	186.1	32859911
AllCCS	[M+NH4]+	191.2	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.28 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8709 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1175.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	209.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	180.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	128.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	383.3 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	446.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	623.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	814.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	313.4 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	1194.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	549.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	308.8 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	11.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Reduced haloperidol	OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1	3936.4	Standard polar	33892256
Reduced haloperidol	OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1	2987.2	Standard non polar	33892256
Reduced haloperidol	OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1	2961.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Reduced haloperidol,1TMS,isomer #1	C[Si](C)(C)OC(CCCN1CCC(O)(C2=CC=C(Cl)C=C2)CC1)C1=CC=C(F)C=C1	2861.8	Semi standard non polar	33892256
Reduced haloperidol,1TMS,isomer #2	C[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCN(CCCC(O)C2=CC=C(F)C=C2)CC1	2926.7	Semi standard non polar	33892256
Reduced haloperidol,2TMS,isomer #1	C[Si](C)(C)OC(CCCN1CCC(O[Si](C)(C)C)(C2=CC=C(Cl)C=C2)CC1)C1=CC=C(F)C=C1	2846.1	Semi standard non polar	33892256
Reduced haloperidol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN1CCC(O)(C2=CC=C(Cl)C=C2)CC1)C1=CC=C(F)C=C1	3090.8	Semi standard non polar	33892256
Reduced haloperidol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCN(CCCC(O)C2=CC=C(F)C=C2)CC1	3161.2	Semi standard non polar	33892256
Reduced haloperidol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN1CCC(O[Si](C)(C)C(C)(C)C)(C2=CC=C(Cl)C=C2)CC1)C1=CC=C(F)C=C1	3321.6	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 - Reduced haloperidol GC-MS (Non-derivatized) - 70eV, Positive	splash10-076r-4955000000-d4605ccb0a63e273e150	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reduced haloperidol GC-MS (2 TMS) - 70eV, Positive	splash10-0a5a-9670880000-f526e688452b80393c6f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reduced haloperidol 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 - Reduced haloperidol 10V, Positive-QTOF	splash10-03fr-0009000000-34094c22bd48e50c75c6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 20V, Positive-QTOF	splash10-03fu-0549000000-954ad12bf6275132b8f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 40V, Positive-QTOF	splash10-0006-4972000000-a14fb311dc8f6dd4fea6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 10V, Negative-QTOF	splash10-004i-0009000000-abde1d76fafd8040c105	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 20V, Negative-QTOF	splash10-056r-1239000000-86643aa86096d4ed639f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 40V, Negative-QTOF	splash10-01ot-6930000000-fde008bb1ea71c615c20	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 10V, Positive-QTOF	splash10-004i-0009000000-7e459a6c473b027b7520	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 20V, Positive-QTOF	splash10-03fr-0019000000-5583edfd6fd7733bf350	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 40V, Positive-QTOF	splash10-0002-1901000000-d9271b2da3486c477293	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 10V, Negative-QTOF	splash10-004i-0009000000-46f26e7fc44cc92362d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 20V, Negative-QTOF	splash10-004i-2109000000-1c473b3289a0c30ea73a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reduced haloperidol 40V, Negative-QTOF	splash10-0089-8019000000-9258ff517e784322afba	2021-10-12	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

119265

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 Reduced haloperidol (HMDB0060903)

MOL for HMDB0060903 (Reduced haloperidol)

3D MOL for HMDB0060903 (Reduced haloperidol)

3D SDF for HMDB0060903 (Reduced haloperidol)

3D-SDF for HMDB0060903 (Reduced haloperidol)

PDB for HMDB0060903 (Reduced haloperidol)

3D PDB for HMDB0060903 (Reduced haloperidol)

SMILES for HMDB0060903 (Reduced haloperidol)

INCHI for HMDB0060903 (Reduced haloperidol)

Structure for HMDB0060903 (Reduced haloperidol)

3D Structure for HMDB0060903 (Reduced haloperidol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra