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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:51:50 UTC

Update Date

2021-09-26 23:03:31 UTC

HMDB ID

HMDB0251503

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dixyrazine

Description

Dixyrazine, also known as esucos, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Based on a literature review very few articles have been published on Dixyrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dixyrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dixyrazine 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


  Mrv1652306031607122D          

 30 33  0  0  0  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  2  0  0  0  0
 22  7  2  0  0  0  0
 23  8  2  0  0  0  0
 23 21  1  0  0  0  0
 24  9  2  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0251503
     RDKit          3D
Dixyrazine
 63 66  0  0  0  0  0  0  0  0999 V2000
   -1.8221   -0.4945   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.4390   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.6266    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.4958    0.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.0615    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.0222    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.4213    0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.1374    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    0.3200    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.5090    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -0.0072   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368    0.2866   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204   -0.2269   -1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -0.8943   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -1.2415   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    0.1011    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    0.2233    0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -0.8832    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -2.1559    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -3.2897   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271   -3.2100   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6597   -1.9333   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -0.8260   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104    0.7277   -0.4573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    1.9456    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    3.2179    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    4.2383    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    3.9307    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    2.6337    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3788    1.5806    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -1.5514   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -0.4622   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.1370   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.4569   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    1.0530   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    1.4932    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.3751    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    0.8881    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.6649    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.9047    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -1.6261    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -1.5611   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.8537    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.8470   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.1266   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    0.5011   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.1905    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.3698   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    0.2801   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.1642   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.5016   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -1.0169   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -2.3241   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -0.9561    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.7215    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -2.3214    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -4.2794   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -4.0560   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -1.8626   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143    3.5107   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    5.2640    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    4.7149    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    2.4473    1.2214 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  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 15  4  1  0
 30 17  1  0
 23 18  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
M  END


  Mrv1652306031607122D          

 30 33  0  0  0  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  2  0  0  0  0
 22  7  2  0  0  0  0
 23  8  2  0  0  0  0
 23 21  1  0  0  0  0
 24  9  2  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251503

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3

> <INCHI_KEY>
MSYUMPGNGDNTIQ-UHFFFAOYSA-N

> <FORMULA>
C24H33N3O2S

> <MOLECULAR_WEIGHT>
427.61

> <EXACT_MASS>
427.229348489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06486983076219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-{2-[(10H-phenothiazin-10-yl)methyl]propyl}piperazin-1-yl)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.520321184000001

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1212277153809

> <JCHEM_PKA_STRONGEST_BASIC>
7.866312453687412

> <JCHEM_POLAR_SURFACE_AREA>
39.18000000000001

> <JCHEM_REFRACTIVITY>
126.75379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dixyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251503
     RDKit          3D
Dixyrazine
 63 66  0  0  0  0  0  0  0  0999 V2000
   -1.8221   -0.4945   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.4390   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.6266    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.4958    0.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.0615    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.0222    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.4213    0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.1374    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    0.3200    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.5090    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -0.0072   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368    0.2866   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204   -0.2269   -1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -0.8943   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -1.2415   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    0.1011    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    0.2233    0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -0.8832    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -2.1559    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -3.2897   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271   -3.2100   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6597   -1.9333   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -0.8260   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104    0.7277   -0.4573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    1.9456    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    3.2179    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    4.2383    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    3.9307    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    2.6337    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3788    1.5806    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -1.5514   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -0.4622   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.1370   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.4569   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    1.0530   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    1.4932    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.3751    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    0.8881    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.6649    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.9047    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -1.6261    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -1.5611   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.8537    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.8470   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.1266   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    0.5011   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.1905    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.3698   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    0.2801   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.1642   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.5016   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -1.0169   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -2.3241   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -0.9561    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.7215    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -2.3214    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -4.2794   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -4.0560   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -1.8626   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143    3.5107   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    5.2640    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    4.7149    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    2.4473    1.2214 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  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 15  4  1  0
 30 17  1  0
 23 18  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.001  11.550   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -6.668  13.090   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0     -12.003  13.090   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0     -14.670  11.550   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    2   21                                                       
CONECT    7    3   22                                                       
CONECT    8    4   23                                                       
CONECT    9    5   24                                                       
CONECT   10   12   25                                                       
CONECT   11   13   25                                                       
CONECT   12   10   26                                                       
CONECT   13   11   26                                                       
CONECT   14   16   25                                                       
CONECT   15   17   28                                                       
CONECT   16   14   29                                                       
CONECT   17   15   29                                                       
CONECT   18   20   26                                                       
CONECT   19   20   27                                                       
CONECT   20    1   18   19                                                  
CONECT   21    6   23   27                                                  
CONECT   22    7   24   27                                                  
CONECT   23    8   21   30                                                  
CONECT   24    9   22   30                                                  
CONECT   25   10   11   14                                                  
CONECT   26   12   13   18                                                  
CONECT   27   19   21   22                                                  
CONECT   28   15                                                            
CONECT   29   16   17                                                       
CONECT   30   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0251503
HETATM    1  C1  UNL     1      -1.822  -0.495  -1.453  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.583   0.439  -0.317  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.179   0.627   0.129  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.554  -0.496   0.593  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.669   0.061   1.390  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.690  -1.022   1.670  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.330  -1.421   0.416  1.00  0.00           N  
HETATM    8  C6  UNL     1       4.744  -1.137   0.453  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.059   0.320   0.474  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.420   0.509   0.546  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.155  -0.007  -0.478  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.637   0.287  -0.240  1.00  0.00           C  
HETATM   13  O2  UNL     1       9.420  -0.227  -1.272  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.624  -0.894  -0.708  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.140  -1.242  -0.523  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.486   0.101   0.860  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.871   0.223   0.456  1.00  0.00           N  
HETATM   18  C13 UNL     1      -4.666  -0.883   0.037  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.114  -2.156   0.069  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.820  -3.290  -0.287  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.127  -3.210  -0.696  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.660  -1.933  -0.722  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.966  -0.826  -0.373  1.00  0.00           C  
HETATM   24  S1  UNL     1      -6.810   0.728  -0.457  1.00  0.00           S  
HETATM   25  C19 UNL     1      -5.645   1.946   0.137  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.101   3.218   0.187  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.281   4.238   0.613  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.005   3.931   0.981  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.569   2.634   0.920  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.379   1.581   0.492  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.597  -1.551  -1.268  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.913  -0.462  -1.785  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.240  -0.137  -2.349  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.884   1.457  -0.737  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.368   1.053  -0.778  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.112   1.493   0.853  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.224   0.375   2.337  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.164   0.888   0.860  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.374  -0.665   2.431  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.146  -1.905   2.044  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.186  -1.626   1.327  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.154  -1.561  -0.497  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.617   0.854   1.342  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.715   0.847  -0.467  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.113  -1.127  -0.581  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.907   0.501  -1.418  1.00  0.00           H  
HETATM   47  H17 UNL     1       8.965  -0.190   0.720  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.761   1.370  -0.127  1.00  0.00           H  
HETATM   49  H19 UNL     1       9.215   0.280  -2.090  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.775   0.164  -0.926  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.929  -1.502  -1.608  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.663  -1.017  -1.467  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.103  -2.324  -0.368  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.186  -0.956   1.117  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.262   0.721   1.767  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.101  -2.321   0.381  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.367  -4.279  -0.251  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.728  -4.056  -0.985  1.00  0.00           H  
HETATM   59  H29 UNL     1      -7.703  -1.863  -1.047  1.00  0.00           H  
HETATM   60  H30 UNL     1      -7.114   3.511  -0.092  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.640   5.264   0.659  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.339   4.715   1.320  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.552   2.447   1.221  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   16   34
CONECT    3    4   35   36
CONECT    4    5   15
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   14
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   49
CONECT   14   15   50   51
CONECT   15   52   53
CONECT   16   17   54   55
CONECT   17   18   30
CONECT   18   19   19   23
CONECT   19   20   56
CONECT   20   21   21   57
CONECT   21   22   58
CONECT   22   23   23   59
CONECT   23   24
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   60
CONECT   27   28   28   61
CONECT   28   29   62
CONECT   29   30   30   63
END

HMDB0251503
     RDKit          3D
Dixyrazine
 63 66  0  0  0  0  0  0  0  0999 V2000
   -1.8221   -0.4945   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.4390   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.6266    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.4958    0.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.0615    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.0222    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.4213    0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.1374    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1115    1.4932    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.3751    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    0.8881    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.6649    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.9047    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -1.6261    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -1.5611   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.8537    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.8470   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.1266   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    0.5011   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.1905    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.3698   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    0.2801   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.1642   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.5016   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -1.0169   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -2.3241   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -0.9561    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.7215    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Esucos	Kegg

Chemical Formula

C₂₄H₃₃N₃O₂S

Average Molecular Weight

427.61

Monoisotopic Molecular Weight

427.229348489

IUPAC Name

2-[2-(4-{2-[(10H-phenothiazin-10-yl)methyl]propyl}piperazin-1-yl)ethoxy]ethan-1-ol

Traditional Name

dixyrazine

CAS Registry Number

Not Available

SMILES

CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3

InChI Key

MSYUMPGNGDNTIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
N-alkylpiperazine
Para-thiazine
1,4-diazinane
Piperazine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Dialkyl ether
Thioether
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251503)

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	3.93	ALOGPS
logP	3.52	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	7.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.75 m³·mol⁻¹	ChemAxon
Polarizability	49.06 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	223.058	30932474
DeepCCS	[M+Na]+	199.086	30932474
AllCCS	[M+H]+	203.9	32859911
AllCCS	[M+H-H2O]+	201.9	32859911
AllCCS	[M+NH4]+	205.8	32859911
AllCCS	[M+Na]+	206.3	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.3	32859911
AllCCS	[M+HCOO]-	197.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dixyrazine	CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12	4512.6	Standard polar	33892256
Dixyrazine	CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12	3344.9	Standard non polar	33892256
Dixyrazine	CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12	3190.3	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 - Dixyrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-7497000000-d27f8f7d2749e74e7619	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dixyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dixyrazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dixyrazine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 25V, Positive-QTOF	splash10-004i-0260900000-866cb7cf1cd558f0a059	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 75V, Positive-QTOF	splash10-0002-9300000000-3014f2bd488564eb7389	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 70V, Positive-QTOF	splash10-0002-9300000000-ba9025450112b81ae9a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 20V, Positive-QTOF	splash10-004i-0020900000-b0ff869af82cdc31c87b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 10V, Positive-QTOF	splash10-004i-0000900000-b736bfc0d71b51ba5e55	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 60V, Positive-QTOF	splash10-0002-9510000000-ffded9c23761187f5a59	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 5V, Positive-QTOF	splash10-004i-0010900000-044e1aee495c3e0812a4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 65V, Positive-QTOF	splash10-0002-9400000000-01412701b8aad24bad31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 15V, Positive-QTOF	splash10-004i-0000900000-d16c557d960fd64140d4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 20V, Positive-QTOF	splash10-004i-0010900000-9640ef66690e2a346f12	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 70V, Positive-QTOF	splash10-0002-9300000000-87e1638728e0e2343ae5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 45V, Positive-QTOF	splash10-0f9b-6930000000-8c40a77232d1dc1fed73	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 40V, Positive-QTOF	splash10-0fbj-4950000000-6763e8ca07e1315ddf76	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 20V, Positive-QTOF	splash10-004i-0010900000-ccd7736a995dfe8defad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 10V, Positive-QTOF	splash10-004i-0000900000-b403ccf77e77eb99d73c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 40V, Positive-QTOF	splash10-004r-1890000000-89f13ec49640ee96590b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 50V, Positive-QTOF	splash10-0f6t-9820000000-03359689dd086234923d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 55V, Positive-QTOF	splash10-0002-9610000000-75f069463bd76d0295f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dixyrazine 80V, Positive-QTOF	splash10-000t-6910000000-0690b9d0a4ce7f84563e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dixyrazine 10V, Positive-QTOF	splash10-004i-0093800000-b93cb4c8bb49a1869fcc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dixyrazine 20V, Positive-QTOF	splash10-0ufr-1291100000-c8c37f78d7afcb9295f5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dixyrazine 40V, Positive-QTOF	splash10-0udl-7980000000-510c1e199dd5a632361f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dixyrazine 10V, Negative-QTOF	splash10-004i-1203900000-36b6b44b44e31656e506	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dixyrazine 20V, Negative-QTOF	splash10-016s-2409300000-44e0af85af25c566c3c5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dixyrazine 40V, Negative-QTOF	splash10-0002-6900000000-262e2f0565737ae66b56	2017-07-26	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

DB13784

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dixyrazine

METLIN ID

Not Available

PubChem Compound

17182

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 Dixyrazine (HMDB0251503)

MOL for HMDB0251503 (Dixyrazine)

3D MOL for HMDB0251503 (Dixyrazine)

3D SDF for HMDB0251503 (Dixyrazine)

3D-SDF for HMDB0251503 (Dixyrazine)

PDB for HMDB0251503 (Dixyrazine)

3D PDB for HMDB0251503 (Dixyrazine)

SMILES for HMDB0251503 (Dixyrazine)

INCHI for HMDB0251503 (Dixyrazine)

Structure for HMDB0251503 (Dixyrazine)

3D Structure for HMDB0251503 (Dixyrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra