Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:53:14 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0042015

Secondary Accession Numbers

HMDB42015

Metabolite Identification

Common Name

Sulforidazine

Description

Sulforidazine, also known as imagotan or inofal, 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 Sulforidazine.

Structure

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


  Mrv0541 09131211532D          

 27 30  0  0  0  0            999 V2000
    3.5724   -1.2375    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 17  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END

HMDB0042015
     RDKit          3D
Sulforidazine
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.2756   -0.5068   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -0.8201   -1.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.2838   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.0116   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.9422    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.2502    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.7651   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    0.0824   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.1423    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.9375    0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3597    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    2.9075    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    4.2705    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    5.1675    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    4.6237    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    3.2722    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.7380    0.3200 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.9520    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.2687    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.0983    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -1.8012    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -3.5409    0.2642 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3041   -4.0717   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -4.0736    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -4.1460    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -1.0936    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.3092    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -0.7388   -3.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    0.5273   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.2046   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -0.4594   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.8056   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -0.6366    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -2.0847   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.3118    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -1.9306    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.4944    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.8500    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.8165    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.0256   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.3969   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.8936    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.6467    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    2.3062    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    4.6569    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    6.2368    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    5.3459    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    0.8447   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -1.6638   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -3.8656   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -3.5297   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -5.1618   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -1.6830    0.5971 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  2  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
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
  7  2  1  0
 27 10  1  0
 16 11  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
M  END


  Mrv0541 09131211532D          

 27 30  0  0  0  0            999 V2000
    3.5724   -1.2375    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 17  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042015

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
FLGCRGJDQJIJAW-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O2S2

> <MOLECULAR_WEIGHT>
402.573

> <EXACT_MASS>
402.143569466

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.44847057312073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methanesulfonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.6813973099999995

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.690274629297956

> <JCHEM_PKA_STRONGEST_BASIC>
7.422921337844747

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
114.76729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulforidazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042015
     RDKit          3D
Sulforidazine
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.2756   -0.5068   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -0.8201   -1.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.2838   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.0116   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.9422    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.2502    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.7651   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    0.0824   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.1423    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.9375    0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3597    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    2.9075    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    4.2705    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    5.1675    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    4.6237    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    3.2722    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.7380    0.3200 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.9520    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.2687    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.0983    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -1.8012    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -3.5409    0.2642 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3041   -4.0717   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -4.0736    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -4.1460    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -1.0936    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.3092    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -0.7388   -3.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    0.5273   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.2046   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -0.4594   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.8056   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -0.6366    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -2.0847   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.3118    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -1.9306    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.4944    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.8500    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.8165    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.0256   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.3969   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.8936    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.6467    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    2.3062    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    4.6569    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    6.2368    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    5.3459    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    0.8447   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -1.6638   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -3.8656   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -3.5297   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -5.1618   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -1.6830    0.5971 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  2  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
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
  7  2  1  0
 27 10  1  0
 16 11  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.770   0.206   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.770   2.874   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       5.335   4.620   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1   22                                                            
CONECT    2   27                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5   13                                                       
CONECT    7    5   16                                                       
CONECT    8    3   18                                                       
CONECT    9    4   20                                                       
CONECT   10   11   17                                                       
CONECT   11   10   21                                                       
CONECT   12   14   16                                                       
CONECT   13    6   22                                                       
CONECT   14   12   23                                                       
CONECT   15   17   19                                                       
CONECT   16    7   12   22                                                  
CONECT   17   10   15   27                                                  
CONECT   18    8   20   23                                                  
CONECT   19   15   21   23                                                  
CONECT   20    9   18   26                                                  
CONECT   21   11   19   26                                                  
CONECT   22    1   13   16                                                  
CONECT   23   14   18   19                                                  
CONECT   24   27                                                            
CONECT   25   27                                                            
CONECT   26   20   21                                                       
CONECT   27    2   17   24   25                                             
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0042015
HETATM    1  C1  UNL     1      -2.276  -0.507  -2.522  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.940  -0.820  -1.301  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.252  -0.284  -1.166  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.977  -1.012  -0.054  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.204  -0.942   1.245  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.865  -0.250   1.054  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.125  -0.765  -0.132  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.885   0.082  -0.354  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.027   0.142   0.867  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.186   0.938   0.698  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.994   2.360   0.729  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.261   2.908   0.930  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.483   4.271   0.967  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.546   5.168   0.805  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.794   4.624   0.606  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.010   3.272   0.570  1.00  0.00           C  
HETATM   17  S1  UNL     1       3.666   2.738   0.320  1.00  0.00           S  
HETATM   18  C15 UNL     1       3.649   0.952   0.312  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.818   0.269   0.114  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.815  -1.098   0.097  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.644  -1.801   0.278  1.00  0.00           C  
HETATM   22  S2  UNL     1       3.592  -3.541   0.264  1.00  0.00           S  
HETATM   23  C19 UNL     1       3.304  -4.072  -1.420  1.00  0.00           C  
HETATM   24  O1  UNL     1       2.453  -4.074   1.086  1.00  0.00           O  
HETATM   25  O2  UNL     1       4.892  -4.146   0.705  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.481  -1.094   0.475  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.452   0.309   0.498  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.957  -0.739  -3.365  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.943   0.527  -2.631  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.400  -1.205  -2.636  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.798  -0.459  -2.112  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.290   0.806  -0.976  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.018  -0.637   0.066  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.059  -2.085  -0.325  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.795  -0.312   1.941  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.084  -1.931   1.732  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.282  -0.494   1.966  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.992   0.850   1.043  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.744  -1.817   0.032  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.198   1.026  -0.798  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.233  -0.397  -1.144  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.166  -0.894   1.194  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.637   0.647   1.687  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.130   2.306   1.075  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.478   4.657   1.126  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.418   6.237   0.827  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.615   5.346   0.476  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.722   0.845  -0.025  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.736  -1.664  -0.058  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.262  -3.866  -1.721  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.981  -3.530  -2.122  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.537  -5.162  -1.518  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.596  -1.683   0.597  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    7
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   27
CONECT   11   12   12   16
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   27
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   26
CONECT   22   23   24   24   25
CONECT   22   25
CONECT   23   50   51   52
CONECT   26   27   27   53
END

HMDB0042015
     RDKit          3D
Sulforidazine
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.2756   -0.5068   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -0.8201   -1.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.2838   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.0116   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.9422    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.2502    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.7651   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    0.0824   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.1423    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.9375    0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3597    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    2.9075    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    4.2705    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    5.1675    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    4.6237    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    3.2722    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.7380    0.3200 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.9520    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.2687    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.0983    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -1.8012    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -3.5409    0.2642 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3041   -4.0717   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -4.0736    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -4.1460    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -1.0936    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.3092    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -0.7388   -3.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    0.5273   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.2046   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -0.4594   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.8056   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -0.6366    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -2.0847   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.3118    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -1.9306    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.4944    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.8500    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.8165    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.0256   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.3969   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.8936    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.6467    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    2.3062    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    4.6569    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    6.2368    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    5.3459    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    0.8447   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -1.6638   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -3.8656   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -3.5297   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -5.1618   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -1.6830    0.5971 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  2  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
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
  7  2  1  0
 27 10  1  0
 16 11  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulphoridazine	Generator
TPN-12SULFORIDAZINE	HMDB
Imagotan	HMDB
Inofal	HMDB
Psychoson	HMDB
Thioridazine-2-sulfone	HMDB
2-Methanesulphonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine	HMDB
Sulforidazine	MeSH

Chemical Formula

C₂₁H₂₆N₂O₂S₂

Average Molecular Weight

402.573

Monoisotopic Molecular Weight

402.143569466

IUPAC Name

2-methanesulfonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine

Traditional Name

sulforidazine

CAS Registry Number

14759-06-9

SMILES

CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O

InChI Identifier

InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

InChI Key

FLGCRGJDQJIJAW-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
Para-thiazine
Piperidine
Benzenoid
Sulfone
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Azacycle
Thioether
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0042015)

Source

Exogenous

Exogenous (HMDB: HMDB0042015)

Endogenous

Endogenous (HMDB: HMDB0042015)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 - 123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	4.45	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0089 g/L	ALOGPS
logP	4.32	ALOGPS
logP	3.68	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	19.69	ChemAxon
pKa (Strongest Basic)	7.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.77 m³·mol⁻¹	ChemAxon
Polarizability	44.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.663	31661259
DarkChem	[M-H]-	193.615	31661259
DeepCCS	[M+H]+	191.323	30932474
DeepCCS	[M-H]-	188.965	30932474
DeepCCS	[M-2H]-	222.572	30932474
DeepCCS	[M+Na]+	198.423	30932474
AllCCS	[M+H]+	194.9	32859911
AllCCS	[M+H-H2O]+	192.4	32859911
AllCCS	[M+NH4]+	197.2	32859911
AllCCS	[M+Na]+	197.8	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.34 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1848 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	83.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1422.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	350.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	436.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	630.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	927.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1111.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	592.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	439.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	73.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulforidazine	CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O	4912.2	Standard polar	33892256
Sulforidazine	CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O	3487.3	Standard non polar	33892256
Sulforidazine	CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O	3365.2	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 - Sulforidazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-9025000000-686b90e7ed6b85cc8ea4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforidazine 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 - Sulforidazine 10V, Positive-QTOF	splash10-0udi-0101900000-6c8466455be5f389945a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 20V, Positive-QTOF	splash10-0fi0-4649500000-e283b215cdec1d2f8a39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 40V, Positive-QTOF	splash10-08i3-9541000000-c1e513de92d89da2767d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 10V, Negative-QTOF	splash10-0udi-1001900000-94e1777ea6529aec14e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 20V, Negative-QTOF	splash10-004i-3090200000-57ad4d48bc1874fca34f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 40V, Negative-QTOF	splash10-004i-9310000000-58d28a4bcd04b7cd7101	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 10V, Positive-QTOF	splash10-0udi-0001900000-d313ede060dae8c2d16f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 20V, Positive-QTOF	splash10-0udj-7602900000-b5beac9d8649730a59a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 40V, Positive-QTOF	splash10-0032-9230000000-57f435c11fbb38e98d0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 10V, Negative-QTOF	splash10-0udi-0000900000-cabcc71233b922c9376a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 20V, Negative-QTOF	splash10-0udi-0022900000-71f7985716d3a5e3e879	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforidazine 40V, Negative-QTOF	splash10-004i-2192000000-a3b74169203b3325aac3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

29458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulforidazine

METLIN ID

Not Available

PubChem Compound

31765

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Sulforidazine (HMDB0042015)

MOL for HMDB0042015 (Sulforidazine)

3D MOL for HMDB0042015 (Sulforidazine)

3D SDF for HMDB0042015 (Sulforidazine)

3D-SDF for HMDB0042015 (Sulforidazine)

PDB for HMDB0042015 (Sulforidazine)

3D PDB for HMDB0042015 (Sulforidazine)

SMILES for HMDB0042015 (Sulforidazine)

INCHI for HMDB0042015 (Sulforidazine)

Structure for HMDB0042015 (Sulforidazine)

3D Structure for HMDB0042015 (Sulforidazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra