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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:03 UTC

HMDB ID

HMDB0015619

Secondary Accession Numbers

HMDB15619

Metabolite Identification

Common Name

Sulfathiazole

Description

Sulfathiazole, also known as sulphathiazolum or alphadol, belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Sulfathiazole is a moderately basic compound (based on its pKa). Sulfathiazole is only found in individuals that have used or taken this drug. Dietary nitrite enhances the production of the desamino metabolite of sulfathiazole. The intermediate leading to the desamino metabolite of sulfamethazine is weakly mutagenic in the Ames test (Nelson et al., 1987; Paulson et al., 1987). Metabolism of sulfonamide drugs in animals includes conjugation at the N4-position (acetyl, sulfate, glucuronic acid, and glucose), conjugation at the N1-position (sulfate and glucuronic acid), removal of the p-amino group (formation of the desamino metabolite), ring hydroxylation, and conjugation of the ring hydroxylation products.

Structure

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


  Mrv0541 02241214202D          

 16 17  0  0  0  0            999 V2000
   -1.5356    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015619

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

> <INCHI_KEY>
JNMRHUJNCSQMMB-UHFFFAOYSA-N

> <FORMULA>
C9H9N3O2S2

> <MOLECULAR_WEIGHT>
255.317

> <EXACT_MASS>
255.013617927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.956081096495996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.9750279313333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.928461642797793

> <JCHEM_PKA_STRONGEST_BASIC>
2.0410297063103355

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
62.272299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.866  13.515   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.533  12.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.199  13.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.135  12.745   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.135  11.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.199  10.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.533  11.205   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       2.468  10.435   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.698   9.101   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.238  11.769   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.802   9.665   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.048   7.220   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.572   5.755   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.032   5.755   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       2.556   7.220   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(p-Aminobenzenesulfonamido)thiazole	ChEBI
2-(p-Aminobenzenesulphonamido)thiazole	ChEBI
2-(Sulfanilylamino)thiazole	ChEBI
2-Sulfanilamidothiazol	ChEBI
2-Sulfanilamidothiazole	ChEBI
2-Sulfonamidothiazole	ChEBI
4-Amino-N-2-thiazolylbenzenesulfonamide	ChEBI
N(1)-2-Thiazolylsulfanilamide	ChEBI
Sulfanilamidothiazole	ChEBI
Sulfathiazol	ChEBI
Sulfathiazolum	ChEBI
Sulfatiazol	ChEBI
Sulfthiazole	ChEBI
Sulphathiazole	ChEBI
2-(Sulphanilylamino)thiazole	Generator
2-Sulphanilamidothiazol	Generator
2-Sulphanilamidothiazole	Generator
2-Sulphonamidothiazole	Generator
4-Amino-N-2-thiazolylbenzenesulphonamide	Generator
N(1)-2-Thiazolylsulphanilamide	Generator
Sulphanilamidothiazole	Generator
Sulphathiazol	Generator
Sulphathiazolum	Generator
Sulphatiazol	Generator
Sulphthiazole	Generator
Sodium sulfathiazole	HMDB
Alphadol	HMDB
Norsulfazole	HMDB
Sulfathiazole, monosodium salt	HMDB
Sulfathiazole sodium	MeSH

Chemical Formula

C₉H₉N₃O₂S₂

Average Molecular Weight

255.317

Monoisotopic Molecular Weight

255.013617927

IUPAC Name

4-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

Traditional Name

thiazamide

CAS Registry Number

72-14-0

SMILES

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

InChI Identifier

InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

InChI Key

JNMRHUJNCSQMMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Organosulfonic acid amide
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Thiazole
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organopnictogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

substituted aniline (CHEBI:9337 )
sulfonamide (CHEBI:9337 )
1,3-thiazole (CHEBI:9337 )
sulfonamide antibiotic (CHEBI:9337 )
a small molecule (CPD-11285 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015619)

Source

Exogenous

Exogenous (HMDB: HMDB0015619)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	0.05	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	150.755	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000822

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	0.88	ALOGPS
logP	0.98	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	2.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.08 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.27 m³·mol⁻¹	ChemAxon
Polarizability	23.96 Å³	ChemAxon
Number of Rings	2	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]+	156.466	31661259
DarkChem	[M-H]-	155.859	31661259
DeepCCS	[M+H]+	155.159	30932474
DeepCCS	[M-H]-	152.801	30932474
DeepCCS	[M-2H]-	186.412	30932474
DeepCCS	[M+Na]+	161.312	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.6	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	151.1	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.	3.38 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4301 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	535.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	67.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	272.5 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	322.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	477.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	601.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	40.5 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	658.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	160.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	503.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	427.3 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	251.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfathiazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1	4243.7	Standard polar	33892256
Sulfathiazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1	2498.4	Standard non polar	33892256
Sulfathiazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1	2755.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfathiazole,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1	2818.4	Semi standard non polar	33892256
Sulfathiazole,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1	2490.5	Standard non polar	33892256
Sulfathiazole,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1	3662.2	Standard polar	33892256
Sulfathiazole,1TMS,isomer #2	C[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C1	2576.5	Semi standard non polar	33892256
Sulfathiazole,1TMS,isomer #2	C[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C1	2409.2	Standard non polar	33892256
Sulfathiazole,1TMS,isomer #2	C[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C1	3794.9	Standard polar	33892256
Sulfathiazole,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C	2671.7	Semi standard non polar	33892256
Sulfathiazole,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C	2621.7	Standard non polar	33892256
Sulfathiazole,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C	3426.6	Standard polar	33892256
Sulfathiazole,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	2592.6	Semi standard non polar	33892256
Sulfathiazole,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	2535.1	Standard non polar	33892256
Sulfathiazole,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1	3253.0	Standard polar	33892256
Sulfathiazole,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2493.0	Semi standard non polar	33892256
Sulfathiazole,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2663.0	Standard non polar	33892256
Sulfathiazole,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3072.7	Standard polar	33892256
Sulfathiazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1	3056.0	Semi standard non polar	33892256
Sulfathiazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1	2722.5	Standard non polar	33892256
Sulfathiazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1	3675.0	Standard polar	33892256
Sulfathiazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C1	2829.6	Semi standard non polar	33892256
Sulfathiazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C1	2650.6	Standard non polar	33892256
Sulfathiazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C1	3751.0	Standard polar	33892256
Sulfathiazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C	3159.2	Semi standard non polar	33892256
Sulfathiazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C	3052.2	Standard non polar	33892256
Sulfathiazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C	3423.2	Standard polar	33892256
Sulfathiazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	3095.1	Semi standard non polar	33892256
Sulfathiazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	3012.7	Standard non polar	33892256
Sulfathiazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1	3312.6	Standard polar	33892256
Sulfathiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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	3217.1	Semi standard non polar	33892256
Sulfathiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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	3343.2	Standard non polar	33892256
Sulfathiazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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	3215.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfathiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9310000000-362c90cbc34ebb5b96b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfathiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfathiazole 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-qTof , Positive-QTOF	splash10-0a4i-1960000000-7ebf58709da8be9d0d9d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-3d0cdd49066827cafa83	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-f7971b44ce4287715041	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0pb9-2940000000-2d9aef67398dcb851e42	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0a4i-5900000000-f03cbf45fd1ef6844bea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0a4j-9500000000-1d1e5ab23f50f3e1a8ef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0002-9100000000-02aff95420f40ac161b7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-01ot-9000000000-518c1b2f38e7b707d3d8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-4629341fc578b9d3ca3f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0pb9-2950000000-54cf4b489c407b1da7bf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0a4i-3900000000-d906641906d22ec2d590	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0a4j-9800000000-f53d35a00a8692390b26	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0002-9100000000-7587cac1009d6df32f99	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-01ot-9000000000-38916267be638c54890a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-886ee9e3260c7b7583cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-QQ , negative-QTOF	splash10-0udi-0090000000-67d88e77f2bf9487a1ec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-QQ , negative-QTOF	splash10-0pb9-4980000000-f023f391d35f708b88c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-QQ , negative-QTOF	splash10-0a4j-7900000000-b7781621336d485b51d5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfathiazole LC-ESI-QQ , negative-QTOF	splash10-0002-9200000000-c1ee875d073a3fcaacfb	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfathiazole 10V, Positive-QTOF	splash10-0a4i-0190000000-f7b98b823e5755424322	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfathiazole 20V, Positive-QTOF	splash10-0a4i-1960000000-d9192bae4b60058d3be6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfathiazole 40V, Positive-QTOF	splash10-0gdi-9100000000-ef96452c43a2c843adae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfathiazole 10V, Negative-QTOF	splash10-0udi-0090000000-b2d69fef9b223ffc317e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfathiazole 20V, Negative-QTOF	splash10-0gvk-4890000000-5d5edc4b46d5d1bbc805	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfathiazole 40V, Negative-QTOF	splash10-0006-9310000000-89b3a9fe5f952285541c	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06147	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06147	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06147

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5148

KEGG Compound ID

C11169

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfathiazole

METLIN ID

Not Available

PubChem Compound

5340

PDB ID

YTZ

ChEBI ID

9337

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)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 19A1

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:: CYP19A1
Uniprot ID:: P11511
Molecular weight:: 57882.48

References

Ji K, Choi K, Lee S, Park S, Khim JS, Jo EH, Choi K, Zhang X, Giesy JP: Effects of sulfathiazole, oxytetracycline and chlortetracycline on steroidogenesis in the human adrenocarcinoma (H295R) cell line and freshwater fish Oryzias latipes. J Hazard Mater. 2010 Oct 15;182(1-3):494-502. doi: 10.1016/j.jhazmat.2010.06.059. Epub 2010 Jun 19. [PubMed:20630653 ]

Showing metabocard for Sulfathiazole (HMDB0015619)

MOL for HMDB0015619 (Sulfathiazole)

3D MOL for HMDB0015619 (Sulfathiazole)

3D SDF for HMDB0015619 (Sulfathiazole)

3D-SDF for HMDB0015619 (Sulfathiazole)

PDB for HMDB0015619 (Sulfathiazole)

3D PDB for HMDB0015619 (Sulfathiazole)

SMILES for HMDB0015619 (Sulfathiazole)

INCHI for HMDB0015619 (Sulfathiazole)

Structure for HMDB0015619 (Sulfathiazole)

3D Structure for HMDB0015619 (Sulfathiazole)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References