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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:00:10 UTC

Update Date

2021-09-26 23:12:11 UTC

HMDB ID

HMDB0256507

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phthalylsulfathiazole

Description

Phthalylsulfathiazole, also known as sulfaphthalazole or sulfathalidine, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. In humans, phthalylsulfathiazole is involved in the anileridine action pathway. Phthalylsulfathiazole is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Phthalylsulfathiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phthalylsulfathiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phthalylsulfathiazole 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

  Mrv1572004221603212D          

 27 29  0  0  0  0            999 V2000
   10.6104    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END

HMDB0256507
     RDKit          3D
Phthalylsulfathiazole
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.0656   -1.7403    0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.3077    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -2.3029    0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    0.0717    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.3299    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    1.5996    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    2.6245    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.3977    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    1.0947    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    0.9170    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    1.4512    1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.1954   -0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.0623   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.2949    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    0.0342   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.5894   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.8437   -1.7985 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6219    0.4376   -2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -1.6819   -3.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.7288   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185   -1.0335    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -1.4213    1.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6214    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042    0.6400    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.5887   -0.1680 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -0.9580   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.7008   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -2.1040   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071   -0.5149    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5938    1.7504    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    3.6309    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.2355    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.1782   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.7754    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    0.3304    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -2.6930   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178   -0.9235    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    1.4487    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.4511   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -0.9921   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 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  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
  9  4  1  0
 27 13  1  0
 25 21  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 20 36  1  0
 23 37  1  0
 24 38  1  0
 26 39  1  0
 27 40  1  0
M  END

  Mrv1572004221603212D          

 27 29  0  0  0  0            999 V2000
   10.6104    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256507

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

> <INCHI_KEY>
PBMSWVPMRUJMPE-UHFFFAOYSA-N

> <FORMULA>
C17H13N3O5S2

> <MOLECULAR_WEIGHT>
403.43

> <EXACT_MASS>
403.029662879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.830037961412756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.5534215989999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.767065980913524

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9123090391857196

> <JCHEM_PKA_STRONGEST_BASIC>
0.5883620618028794

> <JCHEM_POLAR_SURFACE_AREA>
125.46000000000001

> <JCHEM_REFRACTIVITY>
100.36159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phthalylsulphathiazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256507
     RDKit          3D
Phthalylsulfathiazole
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.0656   -1.7403    0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.3077    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -2.3029    0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    0.0717    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.3299    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    1.5996    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    2.6245    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.3977    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    1.0947    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    0.9170    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    1.4512    1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.1954   -0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.0623   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.2949    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    0.0342   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.5894   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.8437   -1.7985 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6219    0.4376   -2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -1.6819   -3.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.7288   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185   -1.0335    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -1.4213    1.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6214    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042    0.6400    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.5887   -0.1680 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -0.9580   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.7008   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -2.1040   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071   -0.5149    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5938    1.7504    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    3.6309    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.2355    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.1782   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.7754    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    0.3304    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -2.6930   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178   -0.9235    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    1.4487    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.4511   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -0.9921   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 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  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
  9  4  1  0
 27 13  1  0
 25 21  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 20 36  1  0
 23 37  1  0
 24 38  1  0
 26 39  1  0
 27 40  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      19.806   6.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.806   8.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.472   5.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.472   8.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.804   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.138   4.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.470   5.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.804   3.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.033  -1.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.573  -1.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.138   5.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.470   4.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.139   6.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.139   8.125   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.805   5.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.805   8.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.803   1.195   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.557   0.290   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      14.471   6.585   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       7.803   2.735   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      15.805   4.275   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.471   8.125   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.805  10.435   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.367   4.839   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.907   2.171   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       9.049   0.290   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0       9.137   3.505   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   10   18                                                       
CONECT   10    9   26                                                       
CONECT   11    5    6   19                                                  
CONECT   12    7    8   27                                                  
CONECT   13    3   14   15                                                  
CONECT   14    4   13   16                                                  
CONECT   15   13   19   21                                                  
CONECT   16   14   22   23                                                  
CONECT   17   18   20   26                                                  
CONECT   18    9   17                                                       
CONECT   19   11   15                                                       
CONECT   20   17   27                                                       
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24   27                                                            
CONECT   25   27                                                            
CONECT   26   10   17                                                       
CONECT   27   12   20   24   25                                             
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256507
HETATM    1  O1  UNL     1      -3.066  -1.740   0.828  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.219  -1.308   0.670  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.185  -2.303   0.430  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.656   0.072   0.704  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.044   0.330   0.720  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.526   1.600   0.882  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.615   2.625   1.033  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.267   2.398   1.019  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.776   1.095   0.849  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.349   0.917   0.693  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.619   1.451   1.556  1.00  0.00           O  
HETATM   12  N1  UNL     1      -1.818   0.195  -0.373  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.448  -0.062  -0.649  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.598   0.295   0.172  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.930   0.034  -0.180  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.250  -0.589  -1.357  1.00  0.00           C  
HETATM   17  S1  UNL     1       3.935  -0.844  -1.799  1.00  0.00           S  
HETATM   18  O4  UNL     1       4.622   0.438  -2.156  1.00  0.00           O  
HETATM   19  O5  UNL     1       3.959  -1.682  -3.068  1.00  0.00           O  
HETATM   20  N2  UNL     1       4.776  -1.729  -0.592  1.00  0.00           N  
HETATM   21  C13 UNL     1       5.818  -1.034   0.100  1.00  0.00           C  
HETATM   22  N3  UNL     1       6.626  -1.421   1.064  1.00  0.00           N  
HETATM   23  C14 UNL     1       7.525  -0.621   1.540  1.00  0.00           C  
HETATM   24  C15 UNL     1       7.604   0.640   1.004  1.00  0.00           C  
HETATM   25  S2  UNL     1       6.359   0.589  -0.168  1.00  0.00           S  
HETATM   26  C16 UNL     1       1.201  -0.958  -2.195  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.107  -0.701  -1.849  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.842  -2.104  -0.342  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.707  -0.515   0.593  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.594   1.750   0.884  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.019   3.631   1.164  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.566   3.236   1.146  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.531  -0.178  -1.085  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.413   0.775   1.107  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.738   0.330   0.508  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.544  -2.693  -0.381  1.00  0.00           H  
HETATM   37  H10 UNL     1       8.218  -0.924   2.354  1.00  0.00           H  
HETATM   38  H11 UNL     1       8.304   1.449   1.281  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.466  -1.451  -3.132  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.934  -0.992  -2.517  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5    5    9
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   33
CONECT   13   14   14   27
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   26
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   21   36
CONECT   21   22   22   25
CONECT   22   23
CONECT   23   24   24   37
CONECT   24   25   38
CONECT   26   27   27   39
CONECT   27   40
END

HMDB0256507
     RDKit          3D
Phthalylsulfathiazole
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.0656   -1.7403    0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.3077    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -2.3029    0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    0.0717    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.3299    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    1.5996    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    2.6245    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.3977    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    1.0947    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    0.9170    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    1.4512    1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.1954   -0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.0623   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.2949    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    0.0342   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.5894   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.8437   -1.7985 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6219    0.4376   -2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -1.6819   -3.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.7288   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185   -1.0335    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -1.4213    1.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6214    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042    0.6400    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.5887   -0.1680 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -0.9580   -2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.7008   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -2.1040   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071   -0.5149    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5938    1.7504    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    3.6309    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.2355    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.1782   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.7754    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    0.3304    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -2.6930   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178   -0.9235    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    1.4487    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.4511   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -0.9921   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 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  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
  9  4  1  0
 27 13  1  0
 25 21  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 20 36  1  0
 23 37  1  0
 24 38  1  0
 26 39  1  0
 27 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ftalilsulfatiazol	ChEBI
Phtalylsulfathiazol	ChEBI
Phthalylnorsulfazole	ChEBI
Phthalylsulfathiazolum	ChEBI
Phthalylsulfonazole	ChEBI
Phthalylsulphathiazole	ChEBI
Sulfaphthalazole	ChEBI
Sulfathalidine	ChEBI
Sulphaphthalyl	ChEBI
2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid	Kegg
Ftalilsulphatiazol	Generator
Phtalylsulphathiazol	Generator
Phthalylnorsulphazole	Generator
Phthalylsulphathiazolum	Generator
Phthalylsulphonazole	Generator
Sulphaphthalazole	Generator
Sulphathalidine	Generator
Sulfaphthalyl	Generator
2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoate	Generator
2-[[[4-[(2-Thiazolylamino)sulphonyl]phenyl]amino]carbonyl]benzoate	Generator
2-[[[4-[(2-Thiazolylamino)sulphonyl]phenyl]amino]carbonyl]benzoic acid	Generator
Phthalazol	MeSH
Ftalazol	MeSH
Phthalylsulfathiazole monosodium salt	MeSH
Phthalylsulfathiazole	KEGG
2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoate	Generator
2-({4-[(1,3-thiazol-2-yl)sulphamoyl]phenyl}carbamoyl)benzoate	Generator
2-({4-[(1,3-thiazol-2-yl)sulphamoyl]phenyl}carbamoyl)benzoic acid	Generator

Chemical Formula

C₁₇H₁₃N₃O₅S₂

Average Molecular Weight

403.43

Monoisotopic Molecular Weight

403.029662879

IUPAC Name

2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid

Traditional Name

phthalylsulphathiazole

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

InChI Identifier

InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

InChI Key

PBMSWVPMRUJMPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzenesulfonamide
Benzamide
Benzoic acid or derivatives
Benzoic acid
Benzenesulfonyl group
Benzoyl
Organosulfonic acid amide
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Thiazole
Aminosulfonyl compound
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:9336 )
1,3-thiazole (CHEBI:9336 )
dicarboxylic acid monoamide (CHEBI:9336 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256507)

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	2.22	ALOGPS
logP	2.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.36 m³·mol⁻¹	ChemAxon
Polarizability	37.83 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.65	30932474
DeepCCS	[M-H]-	185.169	30932474
DeepCCS	[M-2H]-	219.685	30932474
DeepCCS	[M+Na]+	195.303	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	181.3	32859911
AllCCS	[M+HCOO]-	181.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phthalylsulfathiazole	OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1	5817.0	Standard polar	33892256
Phthalylsulfathiazole	OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1	3634.6	Standard non polar	33892256
Phthalylsulfathiazole	OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1	4106.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phthalylsulfathiazole,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C	3554.5	Semi standard non polar	33892256
Phthalylsulfathiazole,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C	3405.3	Standard non polar	33892256
Phthalylsulfathiazole,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C	4656.4	Standard polar	33892256
Phthalylsulfathiazole,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	3599.4	Semi standard non polar	33892256
Phthalylsulfathiazole,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	3488.6	Standard non polar	33892256
Phthalylsulfathiazole,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	4741.4	Standard polar	33892256
Phthalylsulfathiazole,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1C(=O)O)C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	3434.0	Semi standard non polar	33892256
Phthalylsulfathiazole,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1C(=O)O)C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	3537.5	Standard non polar	33892256
Phthalylsulfathiazole,2TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1C(=O)O)C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	4716.9	Standard polar	33892256
Phthalylsulfathiazole,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3399.5	Semi standard non polar	33892256
Phthalylsulfathiazole,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3542.4	Standard non polar	33892256
Phthalylsulfathiazole,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4372.6	Standard polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C	4011.3	Semi standard non polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C	3845.9	Standard non polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C	4677.3	Standard polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	4055.6	Semi standard non polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	3959.0	Standard non polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	4714.6	Standard polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1C(=O)O)C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	3943.4	Semi standard non polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1C(=O)O)C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	3997.7	Standard non polar	33892256
Phthalylsulfathiazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1C(=O)O)C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	4648.0	Standard polar	33892256
Phthalylsulfathiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4072.7	Semi standard non polar	33892256
Phthalylsulfathiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4220.8	Standard non polar	33892256
Phthalylsulfathiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4430.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phthalylsulfathiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbj-7944000000-8d3c4a0755194cecee74	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phthalylsulfathiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phthalylsulfathiazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phthalylsulfathiazole GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phthalylsulfathiazole GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phthalylsulfathiazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phthalylsulfathiazole GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phthalylsulfathiazole GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phthalylsulfathiazole LC-ESI-qTof , Positive-QTOF	splash10-052b-3940000000-92fc3db27cdfa654a5fd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phthalylsulfathiazole , positive-QTOF	splash10-052b-3940000000-92fc3db27cdfa654a5fd	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalylsulfathiazole 10V, Positive-QTOF	splash10-0udi-0004900000-b6ca51ba5e57c559dc9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalylsulfathiazole 20V, Positive-QTOF	splash10-0udr-0439300000-23f8498a44a355d56de5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalylsulfathiazole 40V, Positive-QTOF	splash10-0fl0-6931000000-37c4b38fb96fd4144580	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalylsulfathiazole 10V, Negative-QTOF	splash10-0udi-0004900000-eff2850819bea30578f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalylsulfathiazole 20V, Negative-QTOF	splash10-11ou-2009100000-fc36f3f5ac4eae050438	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalylsulfathiazole 40V, Negative-QTOF	splash10-00dl-8889000000-42420c5c8401039609b1	2016-08-03	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

DB13248

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4641

KEGG Compound ID

C07659

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phthalylsulfathiazole

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

9336

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1233811

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 Phthalylsulfathiazole (HMDB0256507)

MOL for HMDB0256507 (Phthalylsulfathiazole)

3D MOL for HMDB0256507 (Phthalylsulfathiazole)

3D SDF for HMDB0256507 (Phthalylsulfathiazole)

3D-SDF for HMDB0256507 (Phthalylsulfathiazole)

PDB for HMDB0256507 (Phthalylsulfathiazole)

3D PDB for HMDB0256507 (Phthalylsulfathiazole)

SMILES for HMDB0256507 (Phthalylsulfathiazole)

INCHI for HMDB0256507 (Phthalylsulfathiazole)

Structure for HMDB0256507 (Phthalylsulfathiazole)

3D Structure for HMDB0256507 (Phthalylsulfathiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra