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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:47:47 UTC

Update Date

2021-09-26 23:04:31 UTC

HMDB ID

HMDB0252114

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etoperidone

Description

Etoperidone belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on Etoperidone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Etoperidone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etoperidone 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


  Mrv1572010161517252D          

 26 28  0  0  0  0            999 V2000
   -2.6598   -4.2160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    3.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -0.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    3.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0252114
     RDKit          3D
Etoperidone
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.6121    2.6864    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    1.8017   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    0.4513   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -0.0679    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -1.3383   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.2494    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -2.1577   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -0.7966   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.3136    0.3223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.9891    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.8478   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    0.2718    0.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    0.5661    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    0.0920    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    0.3362    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    1.0687    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    1.5594   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472    2.4975   -1.5225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.3066   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -0.5950    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.2204    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -1.6333   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -2.7152   -1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.5225   -0.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.4191   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.8029   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    2.3126    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.6159    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    3.7333    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278    1.7503    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    2.3033   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -3.2716    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -1.9745    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -2.9687   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -2.3690   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.0890   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.7757   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.5464   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.6047    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.1322   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    1.8447   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -0.5026    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -0.0564    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132    1.2614    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    1.6942   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -0.1497    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -1.4578    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -2.1157    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.5958    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685    0.6275   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -1.0691   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887   -0.1972   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925   -1.8684   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756   -0.6079    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 12 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  9  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END


  Mrv1572010161517252D          

 26 28  0  0  0  0            999 V2000
   -2.6598   -4.2160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    3.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -0.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    3.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252114

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=O)N(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)N=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

> <INCHI_KEY>
IZBNNCFOBMGTQX-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O

> <MOLECULAR_WEIGHT>
377.92

> <EXACT_MASS>
377.1982382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29978351565131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,4-diethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.365726241999999

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044376633614

> <JCHEM_POLAR_SURFACE_AREA>
42.39000000000001

> <JCHEM_REFRACTIVITY>
106.5724

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoperidone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252114
     RDKit          3D
Etoperidone
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.6121    2.6864    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    1.8017   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    0.4513   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -0.0679    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -1.3383   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.2494    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -2.1577   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -0.7966   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.3136    0.3223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.9891    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.8478   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    0.2718    0.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    0.5661    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    0.0920    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    0.3362    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    1.0687    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    1.5594   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472    2.4975   -1.5225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.3066   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -0.5950    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.2204    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -1.6333   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -2.7152   -1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.5225   -0.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.4191   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.8029   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    2.3126    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.6159    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    3.7333    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278    1.7503    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    2.3033   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -3.2716    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -1.9745    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -2.9687   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -2.3690   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.0890   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.7757   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.5464   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.6047    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.1322   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    1.8447   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -0.5026    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -0.0564    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132    1.2614    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    1.6942   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -0.1497    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -1.4578    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -2.1157    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.5958    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685    0.6275   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -1.0691   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887   -0.1972   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925   -1.8684   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756   -0.6079    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 12 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  9  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END

HEADER    PROTEIN                                 16-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-15         0                                  
HETATM    1 Cl   UNK     0      -4.965  -7.870   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0      -0.614   7.012   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -2.297  -0.170   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -2.297  -3.250   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.370   4.450   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       2.037   6.302   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.777   3.824   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.631  -0.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.964  -0.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.631  -2.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.964  -2.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.297   1.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.964   2.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.964   3.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.297  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.531   5.982   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.807   4.968   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.631  -5.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.964  -5.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.663   7.709   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.339   4.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.631  -7.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.964  -7.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.297  -7.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.195   7.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.965   3.401   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   16                                                            
CONECT    3    8    9   12                                                  
CONECT    4   10   11   15                                                  
CONECT    5    7   14   16                                                  
CONECT    6   16   17   20                                                  
CONECT    7    5   17                                                       
CONECT    8    3   10                                                       
CONECT    9    3   11                                                       
CONECT   10    4    8                                                       
CONECT   11    4    9                                                       
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14    5   13                                                       
CONECT   15    4   18   19                                                  
CONECT   16    2    5    6                                                  
CONECT   17    6    7   21                                                  
CONECT   18   15   22                                                       
CONECT   19   15   23                                                       
CONECT   20    6   25                                                       
CONECT   21   17   26                                                       
CONECT   22    1   18   24                                                  
CONECT   23   19   24                                                       
CONECT   24   22   23                                                       
CONECT   25   20                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252114
HETATM    1  C1  UNL     1      -3.612   2.686   0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.487   1.802  -0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.903   0.451  -0.191  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.781  -0.068   0.303  1.00  0.00           N  
HETATM    5  N2  UNL     1      -2.635  -1.338  -0.084  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.554  -2.249   0.238  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.445  -2.158  -0.793  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.149  -0.797  -0.886  1.00  0.00           C  
HETATM    9  N3  UNL     1       0.737  -0.314   0.322  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.267   0.989   0.101  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.660   0.848  -0.531  1.00  0.00           C  
HETATM   12  N4  UNL     1       3.492   0.272   0.497  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.869   0.566   0.539  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.627   0.092   1.587  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.995   0.336   1.698  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.636   1.069   0.750  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.908   1.559  -0.314  1.00  0.00           C  
HETATM   18 CL1  UNL     1       7.747   2.498  -1.523  1.00  0.00          CL  
HETATM   19  C14 UNL     1       5.542   1.307  -0.411  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.901  -0.595   1.455  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.608  -1.220   0.991  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.701  -1.633  -0.850  1.00  0.00           C  
HETATM   23  O1  UNL     1      -3.984  -2.715  -1.431  1.00  0.00           O  
HETATM   24  N5  UNL     1      -4.483  -0.522  -0.914  1.00  0.00           N  
HETATM   25  C18 UNL     1      -5.742  -0.419  -1.649  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.917  -0.803  -0.804  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.625   2.313   1.853  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.581   2.616   0.376  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.973   3.733   0.761  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.528   1.750   0.363  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.582   2.303  -1.029  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.983  -3.272   0.226  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.184  -1.975   1.257  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.299  -2.969  -0.665  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.939  -2.369  -1.782  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.687  -0.089  -1.149  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.827  -0.776  -1.760  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.616   1.546  -0.604  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.366   1.605   1.010  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.612   0.132  -1.383  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.018   1.845  -0.874  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.219  -0.503   2.401  1.00  0.00           H  
HETATM   43  H17 UNL     1       7.569  -0.056   2.547  1.00  0.00           H  
HETATM   44  H18 UNL     1       8.713   1.261   0.837  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.995   1.694  -1.245  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.741  -0.150   2.453  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.610  -1.458   1.625  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.866  -2.116   0.379  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.096  -1.596   1.902  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.869   0.627  -1.981  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.738  -1.069  -2.545  1.00  0.00           H  
HETATM   52  H26 UNL     1      -7.789  -0.197  -1.128  1.00  0.00           H  
HETATM   53  H27 UNL     1      -7.193  -1.868  -1.005  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.776  -0.608   0.276  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4   24
CONECT    4    5
CONECT    5    6   22
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   21
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   19   19
CONECT   19   45
CONECT   20   21   46   47
CONECT   21   48   49
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   50   51
CONECT   26   52   53   54
END

HMDB0252114
     RDKit          3D
Etoperidone
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.6121    2.6864    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    1.8017   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    0.4513   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -0.0679    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -1.3383   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.2494    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -2.1577   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -0.7966   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.3136    0.3223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.9891    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.8478   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    0.2718    0.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    0.5661    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    0.0920    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    0.3362    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    1.0687    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    1.5594   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472    2.4975   -1.5225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.3066   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -0.5950    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.2204    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -1.6333   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -2.7152   -1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.5225   -0.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.4191   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.8029   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    2.3126    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.6159    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    3.7333    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278    1.7503    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    2.3033   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -3.2716    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -1.9745    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -2.9687   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -2.3690   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.0890   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.7757   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.5464   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.6047    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.1322   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    1.8447   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -0.5026    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -0.0564    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132    1.2614    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    1.6942   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -0.1497    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -1.4578    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -2.1157    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.5958    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685    0.6275   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -1.0691   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887   -0.1972   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925   -1.8684   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756   -0.6079    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 12 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  9  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1,3-(4-m-Chlorophenyl-1-piperazinyl)propyl)-3,4-diethyl-delta(2)-1,2,4-triazolin-5-one	MeSH
Etoperidone monohydrochloride	MeSH

Chemical Formula

C₁₉H₂₈ClN₅O

Average Molecular Weight

377.92

Monoisotopic Molecular Weight

377.1982382

IUPAC Name

1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,4-diethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

Traditional Name

etoperidone

CAS Registry Number

Not Available

SMILES

CCN1C(=O)N(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)N=C1CC

InChI Identifier

InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

InChI Key

IZBNNCFOBMGTQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Phenylpiperazine
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
N-alkylpiperazine
Halobenzene
Chlorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
1,2,4-triazole
Azole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen 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 (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	2.81	ALOGPS
logP	3.37	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.39 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.57 m³·mol⁻¹	ChemAxon
Polarizability	42.3 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]+	180.847	30932474
DeepCCS	[M-H]-	178.393	30932474
DeepCCS	[M-2H]-	212.864	30932474
DeepCCS	[M+Na]+	188.85	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etoperidone	CCN1C(=O)N(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)N=C1CC	3637.8	Standard polar	33892256
Etoperidone	CCN1C(=O)N(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)N=C1CC	3104.0	Standard non polar	33892256
Etoperidone	CCN1C(=O)N(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)N=C1CC	3191.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Etoperidone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5a-4943000000-0f24d5d5768fd061b99e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etoperidone 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 - Etoperidone 10V, Positive-QTOF	splash10-004i-0409000000-2b9114fd22bce5305d57	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 20V, Positive-QTOF	splash10-0uej-9676000000-0e63c4466f07c7b1df26	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 40V, Positive-QTOF	splash10-0006-9630000000-209cc5136ae026e5687a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 10V, Negative-QTOF	splash10-003r-9306000000-1a60131499132fd26bf2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 20V, Negative-QTOF	splash10-01q3-9502000000-6e5b285fa4d0e51b4d38	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 40V, Negative-QTOF	splash10-0k9x-9000000000-5a545a541ef7c4433ffa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 10V, Positive-QTOF	splash10-004i-0009000000-c4d305c017c796913547	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 20V, Positive-QTOF	splash10-004r-0049000000-b77597a0b5061162e540	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 40V, Positive-QTOF	splash10-000b-0960000000-491518e2a2ebd31ccbe5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 10V, Negative-QTOF	splash10-004i-0409000000-a98a21f0be1c4bacf5bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 20V, Negative-QTOF	splash10-002b-2159000000-c7378163072498eb0094	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etoperidone 40V, Negative-QTOF	splash10-001i-9763000000-4f60faa9d60c1dac5f00	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

DB09194

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

37083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Etoperidone

METLIN ID

Not Available

PubChem Compound

40589

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Etoperidone (HMDB0252114)

MOL for HMDB0252114 (Etoperidone)

3D MOL for HMDB0252114 (Etoperidone)

3D SDF for HMDB0252114 (Etoperidone)

3D-SDF for HMDB0252114 (Etoperidone)

PDB for HMDB0252114 (Etoperidone)

3D PDB for HMDB0252114 (Etoperidone)

SMILES for HMDB0252114 (Etoperidone)

INCHI for HMDB0252114 (Etoperidone)

Structure for HMDB0252114 (Etoperidone)

3D Structure for HMDB0252114 (Etoperidone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra