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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:12:37 UTC

Update Date

2021-09-26 23:15:34 UTC

HMDB ID

HMDB0258572

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfachlorpyridazine

Description

Sulfachlorpyridazine, also known as SCP or nefrosul, 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. Based on a literature review a significant number of articles have been published on Sulfachlorpyridazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfachlorpyridazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfachlorpyridazine 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

  Mrv1533004241523552D          

 18 19  0  0  0  0            999 V2000
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
    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 C   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
    2.8579   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258572

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

> <INCHI_KEY>
XOXHILFPRYWFOD-UHFFFAOYSA-N

> <FORMULA>
C10H9ClN4O2S

> <MOLECULAR_WEIGHT>
284.72

> <EXACT_MASS>
284.0134744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.936817053402454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(6-chloropyridazin-3-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.8532221506666664

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.595339651724606

> <JCHEM_PKA_STRONGEST_BASIC>
2.0165685416392174

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
71.4766

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfachloropyridazine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       5.335  -7.700   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       3.795  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.875  -7.700   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -0.000 -12.320   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0258572
HETATM    1  N1  UNL     1      -4.068   1.996  -0.444  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.051   1.118  -0.002  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.993  -0.202  -0.419  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.020  -1.081  -0.010  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.019  -0.661   0.871  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.204  -1.739   1.449  1.00  0.00           S  
HETATM    7  O1  UNL     1       0.898  -1.100   2.657  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.411  -3.010   2.026  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.420  -2.125   0.347  1.00  0.00           N  
HETATM   10  C5  UNL     1       2.316  -1.196  -0.222  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.356   0.146   0.077  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.268   1.019  -0.491  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.169   0.516  -1.392  1.00  0.00           C  
HETATM   14 CL1  UNL     1       5.364   1.521  -2.171  1.00  0.00          CL  
HETATM   15  N3  UNL     1       4.102  -0.788  -1.657  1.00  0.00           N  
HETATM   16  N4  UNL     1       3.251  -1.633  -1.135  1.00  0.00           N  
HETATM   17  C9  UNL     1      -1.078   0.632   1.279  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.065   1.535   0.867  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.883   2.749  -1.126  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.024   1.880  -0.070  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.787  -0.505  -1.108  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.015  -2.097  -0.360  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.511  -3.155   0.063  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.662   0.534   0.790  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.293   2.062  -0.254  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.328   1.026   1.975  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.071   2.559   1.220  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3   18
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   17
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   23
CONECT   10   11   11   16
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   15
CONECT   15   16   16
CONECT   17   18   18   26
CONECT   18   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide	ChEBI
4-Amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide	ChEBI
N1-(6-Chloro-3-pyridazinyl)sulfanilamide	ChEBI
SCP	ChEBI
Sulfachlorpyridazinum	ChEBI
Sulfacloropiridazina	ChEBI
Sulphachlorpyridazine	ChEBI
Nefrosul	Kegg
4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulphonamide	Generator
4-Amino-N-(6-chloropyridazin-3-yl)benzenesulphonamide	Generator
N1-(6-Chloro-3-pyridazinyl)sulphanilamide	Generator
Sulphachlorpyridazinum	Generator
Sulphacloropiridazina	Generator
Sulfachlorpyridazine	ChEBI
Sulphachloropyridazine	Generator
Monosodium salt sulfachlorpyridazine	MeSH
Sulfachlorpyridazine, monosodium salt	MeSH

Chemical Formula

C₁₀H₉ClN₄O₂S

Average Molecular Weight

284.72

Monoisotopic Molecular Weight

284.0134744

IUPAC Name

4-amino-N-(6-chloropyridazin-3-yl)benzene-1-sulfonamide

Traditional Name

sulfachloropyridazine

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(Cl)C=C1

InChI Identifier

InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

InChI Key

XOXHILFPRYWFOD-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
Aryl chloride
Aryl halide
Pyridazine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:59057 )
organochlorine compound (CHEBI:59057 )
pyridazines (CHEBI:59057 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258572)

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	0.97	ALOGPS
logP	0.85	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.48 m³·mol⁻¹	ChemAxon
Polarizability	25.94 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
DeepCCS	[M+H]+	165.743	30932474
DeepCCS	[M-H]-	163.385	30932474
DeepCCS	[M-2H]-	196.271	30932474
DeepCCS	[M+Na]+	171.836	30932474
AllCCS	[M+H]+	162.7	32859911
AllCCS	[M+H-H2O]+	159.1	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.1	32859911
AllCCS	[M+HCOO]-	157.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfachlorpyridazine	NC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(Cl)C=C1	4165.4	Standard polar	33892256
Sulfachlorpyridazine	NC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(Cl)C=C1	2776.6	Standard non polar	33892256
Sulfachlorpyridazine	NC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(Cl)C=C1	2863.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfachlorpyridazine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1	2947.4	Semi standard non polar	33892256
Sulfachlorpyridazine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1	2640.7	Standard non polar	33892256
Sulfachlorpyridazine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1	3863.6	Standard polar	33892256
Sulfachlorpyridazine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(Cl)N=N1)S(=O)(=O)C1=CC=C(N)C=C1	2684.6	Semi standard non polar	33892256
Sulfachlorpyridazine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(Cl)N=N1)S(=O)(=O)C1=CC=C(N)C=C1	2582.6	Standard non polar	33892256
Sulfachlorpyridazine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(Cl)N=N1)S(=O)(=O)C1=CC=C(N)C=C1	4026.2	Standard polar	33892256
Sulfachlorpyridazine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1)[Si](C)(C)C	2679.4	Semi standard non polar	33892256
Sulfachlorpyridazine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1)[Si](C)(C)C	2705.7	Standard non polar	33892256
Sulfachlorpyridazine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1)[Si](C)(C)C	3602.9	Standard polar	33892256
Sulfachlorpyridazine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C)C=C1	2713.2	Semi standard non polar	33892256
Sulfachlorpyridazine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C)C=C1	2704.5	Standard non polar	33892256
Sulfachlorpyridazine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C)C=C1	3445.0	Standard polar	33892256
Sulfachlorpyridazine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2598.4	Semi standard non polar	33892256
Sulfachlorpyridazine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2797.7	Standard non polar	33892256
Sulfachlorpyridazine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3258.1	Standard polar	33892256
Sulfachlorpyridazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1	3187.8	Semi standard non polar	33892256
Sulfachlorpyridazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1	2873.1	Standard non polar	33892256
Sulfachlorpyridazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1	3861.2	Standard polar	33892256
Sulfachlorpyridazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)N=N1)S(=O)(=O)C1=CC=C(N)C=C1	2964.9	Semi standard non polar	33892256
Sulfachlorpyridazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)N=N1)S(=O)(=O)C1=CC=C(N)C=C1	2806.2	Standard non polar	33892256
Sulfachlorpyridazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)N=N1)S(=O)(=O)C1=CC=C(N)C=C1	3981.4	Standard polar	33892256
Sulfachlorpyridazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1)[Si](C)(C)C(C)(C)C	3226.5	Semi standard non polar	33892256
Sulfachlorpyridazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1)[Si](C)(C)C(C)(C)C	3141.3	Standard non polar	33892256
Sulfachlorpyridazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=C(Cl)N=N2)C=C1)[Si](C)(C)C(C)(C)C	3569.1	Standard polar	33892256
Sulfachlorpyridazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C(C)(C)C)C=C1	3214.6	Semi standard non polar	33892256
Sulfachlorpyridazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C(C)(C)C)C=C1	3151.8	Standard non polar	33892256
Sulfachlorpyridazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C(C)(C)C)C=C1	3493.9	Standard polar	33892256
Sulfachlorpyridazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3334.5	Semi standard non polar	33892256
Sulfachlorpyridazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3450.6	Standard non polar	33892256
Sulfachlorpyridazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)N=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3386.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfachlorpyridazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7l-9530000000-2e028c198faa7e31bd96	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfachlorpyridazine 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 - Sulfachlorpyridazine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-1900000000-d2bc1c887f6f99ed0f74	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfachlorpyridazine -1V, Positive-QTOF	splash10-0a4i-1900000000-7e06e82630b18b9f346a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfachlorpyridazine 10V, Positive-QTOF	splash10-000i-0390000000-c8c99496cea5c83c1f0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfachlorpyridazine 20V, Positive-QTOF	splash10-0a4i-0920000000-4be4169d4251aa5f1a4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfachlorpyridazine 40V, Positive-QTOF	splash10-00o9-9400000000-b50f825fd23371d2eace	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfachlorpyridazine 10V, Negative-QTOF	splash10-001i-0090000000-edf87b11590d410c35a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfachlorpyridazine 20V, Negative-QTOF	splash10-001i-1490000000-aeb37a69a3d8e826e570	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfachlorpyridazine 40V, Negative-QTOF	splash10-0007-9610000000-3465b893bdde4e1cb8c6	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

DB11461

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfachlorpyridazine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

59057

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Sulfachlorpyridazine (HMDB0258572)

MOL for HMDB0258572 (Sulfachlorpyridazine)

3D MOL for HMDB0258572 (Sulfachlorpyridazine)

3D SDF for HMDB0258572 (Sulfachlorpyridazine)

3D-SDF for HMDB0258572 (Sulfachlorpyridazine)

PDB for HMDB0258572 (Sulfachlorpyridazine)

3D PDB for HMDB0258572 (Sulfachlorpyridazine)

SMILES for HMDB0258572 (Sulfachlorpyridazine)

INCHI for HMDB0258572 (Sulfachlorpyridazine)

Structure for HMDB0258572 (Sulfachlorpyridazine)

3D Structure for HMDB0258572 (Sulfachlorpyridazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra