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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:06:21 UTC

Update Date

2021-09-26 23:01:24 UTC

HMDB ID

HMDB0250130

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlorpenthixol

Description

clopenthixol belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom. Based on a literature review very few articles have been published on clopenthixol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorpenthixol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorpenthixol 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


  Mrv1652309112109062D          

 27 30  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   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
    2.8579   -1.6500    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   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   -0.0000    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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0250355
     RDKit          3D
Clopenthixol
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4685    1.7946    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    1.5352   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    1.8818   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    1.1416   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    1.5384   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.7438    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.5714    0.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -1.6364    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.7585    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.6689    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -0.5093    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -1.5698   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.6574   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.6301   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -3.5326   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -2.4990   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -1.5266   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -0.2126    0.0469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.0124    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    2.1949    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    3.2073    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    2.9709    1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    4.2596    2.5475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    1.7757    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    0.7601    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -0.8649    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -0.2686   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209    1.1862    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    0.5261   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    2.2477   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    2.9557   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    1.6496   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.6125   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    1.4614   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    0.7588   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    1.3059    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -2.6377    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -1.4932   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.6556    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -2.7864    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    0.2268    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -2.7241   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -4.4475   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -4.3010   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861   -2.4573   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021    2.3799    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    4.1362    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    1.7003    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -0.3882    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.9684    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -0.4357   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.7623   -1.4062 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
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27  4  1  0
 25 11  1  0
 17 12  1  0
 25 19  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END


  Mrv1652309112109062D          

 27 30  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   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
    2.8579   -1.6500    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   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   -0.0000    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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250130

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2

> <INCHI_KEY>
WFPIAZLQTJBIFN-UHFFFAOYSA-N

> <FORMULA>
C22H25ClN2OS

> <MOLECULAR_WEIGHT>
400.97

> <EXACT_MASS>
400.1376123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41586494473684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.22298393

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097839126461

> <JCHEM_PKA_STRONGEST_BASIC>
8.027568302243756

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
127.00029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopenthixol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250355
     RDKit          3D
Clopenthixol
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4685    1.7946    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    1.5352   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    1.8818   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    1.1416   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    1.5384   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.7438    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.5714    0.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -1.6364    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.7585    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.6689    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -0.5093    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -1.5698   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.6574   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.6301   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -3.5326   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -2.4990   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -1.5266   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -0.2126    0.0469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.0124    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    2.1949    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    3.2073    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    2.9709    1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    4.2596    2.5475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    1.7757    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    0.7601    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -0.8649    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -0.2686   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209    1.1862    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    0.5261   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    2.2477   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    2.9557   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    1.6496   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.6125   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    1.4614   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    0.7588   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    1.3059    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -2.6377    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -1.4932   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.6556    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -2.7864    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    0.2268    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -2.7241   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -4.4475   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -4.3010   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861   -2.4573   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021    2.3799    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    4.1362    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    1.7003    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -0.3882    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.9684    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -0.4357   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.7623   -1.4062 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
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27  4  1  0
 25 11  1  0
 17 12  1  0
 25 19  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   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       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25    3   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0250355
HETATM    1  O1  UNL     1       6.468   1.795   0.266  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.114   1.535  -1.077  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.668   1.882  -1.275  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.774   1.142  -0.445  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.416   1.538  -0.687  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.402   0.744   0.087  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.755  -0.571   0.394  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.886  -1.636   0.114  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.369  -1.758   0.929  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.315  -0.669   0.888  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.533  -0.509   0.415  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.253  -1.570  -0.278  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.550  -2.657  -0.817  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.184  -3.630  -1.573  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.520  -3.533  -1.803  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.230  -2.499  -1.304  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.611  -1.527  -0.550  1.00  0.00           C  
HETATM   18  S1  UNL     1      -5.638  -0.213   0.047  1.00  0.00           S  
HETATM   19  C15 UNL     1      -4.544   1.012   0.708  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.133   2.195   1.068  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.410   3.207   1.633  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.059   2.971   1.819  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -2.103   4.260   2.547  1.00  0.00          CL  
HETATM   24  C19 UNL     1      -2.482   1.776   1.450  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.218   0.760   0.881  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.110  -0.865   0.642  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.981  -0.269  -0.418  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.221   1.186   0.494  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.393   0.526  -1.389  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.716   2.248  -1.700  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.551   2.956  -1.139  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.398   1.650  -2.342  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.333   2.612  -0.429  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.232   1.461  -1.776  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.462   0.759  -0.500  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.193   1.306   1.028  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.382  -2.638   0.069  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.524  -1.493  -0.956  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.129  -1.656   2.040  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.744  -2.786   1.094  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.846   0.227   1.384  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.483  -2.724  -0.720  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.570  -4.447  -1.956  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.003  -4.301  -2.396  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.286  -2.457  -1.511  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.202   2.380   0.920  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.880   4.136   1.914  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.445   1.700   1.623  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.400  -0.388   1.620  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.254  -1.968   0.653  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.046  -0.436  -0.095  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.805  -0.762  -1.406  1.00  0.00           H  
CONECT    1    2   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   27
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   26
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   11   41
CONECT   11   12   25
CONECT   12   13   13   17
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   46
CONECT   21   22   22   47
CONECT   22   23   24
CONECT   24   25   25   48
CONECT   26   27   49   50
CONECT   27   51   52
END

HMDB0250355
     RDKit          3D
Clopenthixol
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4685    1.7946    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    1.5352   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    1.8818   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    1.1416   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    1.5384   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.7438    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.5714    0.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -1.6364    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.7585    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.6689    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -0.5093    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -1.5698   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.6574   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.6301   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -3.5326   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -2.4990   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -1.5266   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -0.2126    0.0469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.0124    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    2.1949    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    3.2073    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    2.9709    1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    4.2596    2.5475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    1.7757    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    0.7601    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -0.8649    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -0.2686   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209    1.1862    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    0.5261   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    2.2477   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    2.9557   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    1.6496   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.6125   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    1.4614   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    0.7588   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    1.3059    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -2.6377    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -1.4932   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.6556    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -2.7864    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    0.2268    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -2.7241   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -4.4475   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -4.3010   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861   -2.4573   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021    2.3799    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    4.1362    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    1.7003    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -0.3882    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.9684    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -0.4357   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.7623   -1.4062 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
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{4-[3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol	ChEBI
4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol	ChEBI
4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol	ChEBI
Chlorpenthixol	ChEBI
Clopenthixolum	ChEBI
Clopentixol	ChEBI
Cisordinol	MeSH
Zuclopenthixol	MeSH
alpha Clopenthixol	MeSH
alpha-Clopenthixol	MeSH

Chemical Formula

C₂₂H₂₅ClN₂OS

Average Molecular Weight

400.97

Monoisotopic Molecular Weight

400.1376123

IUPAC Name

2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethan-1-ol

Traditional Name

clopenthixol

CAS Registry Number

Not Available

SMILES

OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

InChI Identifier

InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2

InChI Key

WFPIAZLQTJBIFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiopyrans

Sub Class

1-benzothiopyrans

Direct Parent

Thioxanthenes

Alternative Parents

Substituents

Thioxanthene
Diarylthioether
Aryl thioether
N-alkylpiperazine
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Azacycle
Thioether
Alkanolamine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Alcohol
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

primary alcohol (CHEBI:59115 )
N-alkylpiperazine (CHEBI:59115 )
thioxanthenes (CHEBI:59115 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.46	ALOGPS
logP	4.22	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127 m³·mol⁻¹	ChemAxon
Polarizability	45.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.081	30932474
DeepCCS	[M-H]-	191.68	30932474
DeepCCS	[M-2H]-	226.133	30932474
DeepCCS	[M+Na]+	201.485	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.8	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.2	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chlorpenthixol,1TMS,isomer #1	C[Si](C)(C)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1	3447.0	Semi standard non polar	33892256
Chlorpenthixol,1TMS,isomer #1	C[Si](C)(C)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1	3439.5	Standard non polar	33892256
Chlorpenthixol,1TMS,isomer #1	C[Si](C)(C)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1	4474.1	Standard polar	33892256
Chlorpenthixol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1	3682.4	Semi standard non polar	33892256
Chlorpenthixol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1	3669.3	Standard non polar	33892256
Chlorpenthixol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1	4528.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorpenthixol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9634000000-725d867abc3a21a8367b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorpenthixol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorpenthixol 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 - Chlorpenthixol 10V, Positive-QTOF	splash10-0udi-0000900000-c8fc2efcbee8e9787417	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpenthixol 20V, Positive-QTOF	splash10-0uk9-0173900000-88227a1c47ee94c13262	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpenthixol 40V, Positive-QTOF	splash10-0c00-1498000000-7582c437e09f5a3c3e63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpenthixol 10V, Negative-QTOF	splash10-0002-0009000000-f42087d0e1f36c98fd92	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpenthixol 20V, Negative-QTOF	splash10-00kb-0009000000-de6822a024bc2597f5b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpenthixol 40V, Negative-QTOF	splash10-0pb9-1059000000-01d717517b320d6b747f	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clopenthixol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

59115

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 Chlorpenthixol (HMDB0250130)

MOL for HMDB0250130 (Chlorpenthixol)

3D MOL for HMDB0250130 (Chlorpenthixol)

3D SDF for HMDB0250130 (Chlorpenthixol)

3D-SDF for HMDB0250130 (Chlorpenthixol)

PDB for HMDB0250130 (Chlorpenthixol)

3D PDB for HMDB0250130 (Chlorpenthixol)

SMILES for HMDB0250130 (Chlorpenthixol)

INCHI for HMDB0250130 (Chlorpenthixol)

Structure for HMDB0250130 (Chlorpenthixol)

3D Structure for HMDB0250130 (Chlorpenthixol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra