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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:22:19 UTC

Update Date

2021-09-26 23:01:48 UTC

HMDB ID

HMDB0250368

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clorsulon

Description

Clorsulon, also known as curatrem, 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. Clorsulon is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Clorsulon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clorsulon 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


  Mrv1572001261616572D          

 20 20  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    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
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250368

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)

> <INCHI_KEY>
QOVTVIYTBRHADL-UHFFFAOYSA-N

> <FORMULA>
C8H8Cl3N3O4S2

> <MOLECULAR_WEIGHT>
380.64

> <EXACT_MASS>
378.9021812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
31.030585115642694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.001474954666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.36571720309538

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608683882586856

> <JCHEM_PKA_STRONGEST_BASIC>
-0.858520275465537

> <JCHEM_POLAR_SURFACE_AREA>
146.33999999999997

> <JCHEM_REFRACTIVITY>
89.87629999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.000   4.620   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       2.667   6.160   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       4.001   3.850   0.000  0.00  0.00          Cl+0
HETATM   12  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -0.564   3.644   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -1.334   2.310   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    5    7                                                  
CONECT    4    1    6   12                                                  
CONECT    5    2    3   19                                                  
CONECT    6    2    4   20                                                  
CONECT    7    3    8    9                                                  
CONECT    8    7   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4                                                            
CONECT   13   19                                                            
CONECT   14   20                                                            
CONECT   15   19                                                            
CONECT   16   19                                                            
CONECT   17   20                                                            
CONECT   18   20                                                            
CONECT   19    5   13   15   16                                             
CONECT   20    6   14   17   18                                             
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0250368
HETATM    1  N1  UNL     1       1.063  -3.002   0.466  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.457  -1.756   0.191  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.879  -1.666   0.015  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.460  -0.414  -0.252  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.899  -0.412  -0.380  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -3.664   0.259  -1.781  1.00  0.00          CL  
HETATM    7  C5  UNL     1      -3.635  -0.950   0.559  1.00  0.00           C  
HETATM    8 CL2  UNL     1      -2.869  -1.658   1.957  1.00  0.00          CL  
HETATM    9 CL3  UNL     1      -5.376  -1.010   0.486  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -0.681   0.693  -0.332  1.00  0.00           C  
HETATM   11  S1  UNL     1      -1.365   2.250  -0.675  1.00  0.00           S  
HETATM   12  N2  UNL     1      -0.092   3.437  -0.569  1.00  0.00           N  
HETATM   13  O1  UNL     1      -1.848   2.289  -2.110  1.00  0.00           O  
HETATM   14  O2  UNL     1      -2.487   2.522   0.243  1.00  0.00           O  
HETATM   15  C7  UNL     1       0.683   0.582  -0.149  1.00  0.00           C  
HETATM   16  C8  UNL     1       1.261  -0.641   0.113  1.00  0.00           C  
HETATM   17  S2  UNL     1       2.992  -0.703   0.316  1.00  0.00           S  
HETATM   18  N3  UNL     1       3.619   0.878   0.231  1.00  0.00           N  
HETATM   19  O3  UNL     1       3.512  -1.496  -0.882  1.00  0.00           O  
HETATM   20  O4  UNL     1       3.404  -1.476   1.524  1.00  0.00           O  
HETATM   21  H1  UNL     1       0.862  -3.544   1.330  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.735  -3.408  -0.210  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.499  -2.552   0.074  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.371   4.305  -1.051  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.176   3.573   0.436  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.300   1.490  -0.220  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.347   1.041  -0.464  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.713   1.371   1.135  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   16
CONECT    3    4   23
CONECT    4    5   10   10
CONECT    5    6    7    7
CONECT    7    8    9
CONECT   10   11   15
CONECT   11   12   13   13   14
CONECT   11   14
CONECT   12   24   25
CONECT   15   16   16   26
CONECT   16   17
CONECT   17   18   19   19   20
CONECT   17   20
CONECT   18   27   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Curatrem	Kegg
4-amino-6-(1,2,2-Trichloroethenyl)benzene-1,3-disulphonamide	Generator
4-amino-6-(Trichloroethenyl)-1,3-benzenedisulfonamide	MeSH
Clorsulon	MeSH

Chemical Formula

C₈H₈Cl₃N₃O₄S₂

Average Molecular Weight

380.64

Monoisotopic Molecular Weight

378.9021812

IUPAC Name

4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide

Traditional Name

4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide

CAS Registry Number

Not Available

SMILES

NC1=C(C=C(C(=C1)C(Cl)=C(Cl)Cl)S(N)(=O)=O)S(N)(=O)=O

InChI Identifier

InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)

InChI Key

QOVTVIYTBRHADL-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
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250368)

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	1.24	ALOGPS
logP	0.0015	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-0.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.88 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	1	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]+	176.96	30932474
DeepCCS	[M-H]-	174.602	30932474
DeepCCS	[M-2H]-	208.249	30932474
DeepCCS	[M+Na]+	183.671	30932474
AllCCS	[M+H]+	172.1	32859911
AllCCS	[M+H-H2O]+	169.3	32859911
AllCCS	[M+NH4]+	174.6	32859911
AllCCS	[M+Na]+	175.4	32859911
AllCCS	[M-H]-	164.6	32859911
AllCCS	[M+Na-2H]-	165.0	32859911
AllCCS	[M+HCOO]-	165.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.2759 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1073.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	315.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	80.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	302.3 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	387.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	575.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	742.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	144.0 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	1008.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	531.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	293.7 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	288.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clorsulon	NC1=C(C=C(C(=C1)C(Cl)=C(Cl)Cl)S(N)(=O)=O)S(N)(=O)=O	4013.1	Standard polar	33892256
Clorsulon	NC1=C(C=C(C(=C1)C(Cl)=C(Cl)Cl)S(N)(=O)=O)S(N)(=O)=O	2594.1	Standard non polar	33892256
Clorsulon	NC1=C(C=C(C(=C1)C(Cl)=C(Cl)Cl)S(N)(=O)=O)S(N)(=O)=O	3459.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clorsulon,1TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O	3295.1	Semi standard non polar	33892256
Clorsulon,1TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O	3188.8	Standard non polar	33892256
Clorsulon,1TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O	5709.4	Standard polar	33892256
Clorsulon,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	3282.9	Semi standard non polar	33892256
Clorsulon,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	3119.3	Standard non polar	33892256
Clorsulon,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	5323.1	Standard polar	33892256
Clorsulon,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	3263.7	Semi standard non polar	33892256
Clorsulon,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	3111.8	Standard non polar	33892256
Clorsulon,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	5433.2	Standard polar	33892256
Clorsulon,2TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(N)(=O)=O	3356.8	Semi standard non polar	33892256
Clorsulon,2TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(N)(=O)=O	3288.3	Standard non polar	33892256
Clorsulon,2TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(N)(=O)=O	4914.8	Standard polar	33892256
Clorsulon,2TMS,isomer #2	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N[Si](C)(C)C	3347.2	Semi standard non polar	33892256
Clorsulon,2TMS,isomer #2	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N[Si](C)(C)C	3285.7	Standard non polar	33892256
Clorsulon,2TMS,isomer #2	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N[Si](C)(C)C	4938.4	Standard polar	33892256
Clorsulon,2TMS,isomer #3	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O)[Si](C)(C)C	3219.7	Semi standard non polar	33892256
Clorsulon,2TMS,isomer #3	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O)[Si](C)(C)C	3335.5	Standard non polar	33892256
Clorsulon,2TMS,isomer #3	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O)[Si](C)(C)C	5483.4	Standard polar	33892256
Clorsulon,2TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	3279.6	Semi standard non polar	33892256
Clorsulon,2TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	3255.9	Standard non polar	33892256
Clorsulon,2TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4608.9	Standard polar	33892256
Clorsulon,2TMS,isomer #5	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	3225.3	Semi standard non polar	33892256
Clorsulon,2TMS,isomer #5	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	3282.0	Standard non polar	33892256
Clorsulon,2TMS,isomer #5	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	5147.2	Standard polar	33892256
Clorsulon,2TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	3196.1	Semi standard non polar	33892256
Clorsulon,2TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	3292.9	Standard non polar	33892256
Clorsulon,2TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	5237.0	Standard polar	33892256
Clorsulon,3TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	3361.9	Semi standard non polar	33892256
Clorsulon,3TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	3437.4	Standard non polar	33892256
Clorsulon,3TMS,isomer #1	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	3998.9	Standard polar	33892256
Clorsulon,3TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	3249.9	Semi standard non polar	33892256
Clorsulon,3TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	3500.4	Standard non polar	33892256
Clorsulon,3TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	4616.4	Standard polar	33892256
Clorsulon,3TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(N)(=O)=O	3231.5	Semi standard non polar	33892256
Clorsulon,3TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(N)(=O)=O	3467.1	Standard non polar	33892256
Clorsulon,3TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(N)(=O)=O	4708.8	Standard polar	33892256
Clorsulon,3TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	3260.0	Semi standard non polar	33892256
Clorsulon,3TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	3500.3	Standard non polar	33892256
Clorsulon,3TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	4630.7	Standard polar	33892256
Clorsulon,3TMS,isomer #5	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3229.5	Semi standard non polar	33892256
Clorsulon,3TMS,isomer #5	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3473.8	Standard non polar	33892256
Clorsulon,3TMS,isomer #5	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	4709.8	Standard polar	33892256
Clorsulon,3TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C1C(Cl)=C(Cl)Cl	3189.7	Semi standard non polar	33892256
Clorsulon,3TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C1C(Cl)=C(Cl)Cl	3452.7	Standard non polar	33892256
Clorsulon,3TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N)C=C1C(Cl)=C(Cl)Cl	4439.0	Standard polar	33892256
Clorsulon,3TMS,isomer #7	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	3199.8	Semi standard non polar	33892256
Clorsulon,3TMS,isomer #7	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	3436.3	Standard non polar	33892256
Clorsulon,3TMS,isomer #7	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4468.6	Standard polar	33892256
Clorsulon,4TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	3262.4	Semi standard non polar	33892256
Clorsulon,4TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	3664.5	Standard non polar	33892256
Clorsulon,4TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	3725.7	Standard polar	33892256
Clorsulon,4TMS,isomer #2	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	3229.1	Semi standard non polar	33892256
Clorsulon,4TMS,isomer #2	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	3637.5	Standard non polar	33892256
Clorsulon,4TMS,isomer #2	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	3891.8	Standard polar	33892256
Clorsulon,4TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3228.4	Semi standard non polar	33892256
Clorsulon,4TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3647.2	Standard non polar	33892256
Clorsulon,4TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3861.7	Standard polar	33892256
Clorsulon,4TMS,isomer #4	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(N)(=O)=O)[Si](C)(C)C	3222.4	Semi standard non polar	33892256
Clorsulon,4TMS,isomer #4	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(N)(=O)=O)[Si](C)(C)C	3700.8	Standard non polar	33892256
Clorsulon,4TMS,isomer #4	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(N)(=O)=O)[Si](C)(C)C	4428.9	Standard polar	33892256
Clorsulon,4TMS,isomer #5	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3226.8	Semi standard non polar	33892256
Clorsulon,4TMS,isomer #5	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3700.5	Standard non polar	33892256
Clorsulon,4TMS,isomer #5	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4439.7	Standard polar	33892256
Clorsulon,4TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	3205.1	Semi standard non polar	33892256
Clorsulon,4TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	3653.0	Standard non polar	33892256
Clorsulon,4TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4303.3	Standard polar	33892256
Clorsulon,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	3281.0	Semi standard non polar	33892256
Clorsulon,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	3867.4	Standard non polar	33892256
Clorsulon,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	3687.6	Standard polar	33892256
Clorsulon,5TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	3284.4	Semi standard non polar	33892256
Clorsulon,5TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	3870.0	Standard non polar	33892256
Clorsulon,5TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(Cl)=C(Cl)Cl	3682.5	Standard polar	33892256
Clorsulon,5TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3264.1	Semi standard non polar	33892256
Clorsulon,5TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3858.0	Standard non polar	33892256
Clorsulon,5TMS,isomer #3	C[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3826.8	Standard polar	33892256
Clorsulon,6TMS,isomer #1	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3365.8	Semi standard non polar	33892256
Clorsulon,6TMS,isomer #1	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4085.0	Standard non polar	33892256
Clorsulon,6TMS,isomer #1	C[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3695.1	Standard polar	33892256
Clorsulon,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O	3591.3	Semi standard non polar	33892256
Clorsulon,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O	3418.6	Standard non polar	33892256
Clorsulon,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O	5645.5	Standard polar	33892256
Clorsulon,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	3584.6	Semi standard non polar	33892256
Clorsulon,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	3367.9	Standard non polar	33892256
Clorsulon,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	5276.5	Standard polar	33892256
Clorsulon,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	3565.5	Semi standard non polar	33892256
Clorsulon,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	3356.5	Standard non polar	33892256
Clorsulon,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	5386.8	Standard polar	33892256
Clorsulon,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	3907.5	Semi standard non polar	33892256
Clorsulon,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	3801.2	Standard non polar	33892256
Clorsulon,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	4811.9	Standard polar	33892256
Clorsulon,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	3903.9	Semi standard non polar	33892256
Clorsulon,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	3794.0	Standard non polar	33892256
Clorsulon,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4837.4	Standard polar	33892256
Clorsulon,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O)[Si](C)(C)C(C)(C)C	3802.1	Semi standard non polar	33892256
Clorsulon,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O)[Si](C)(C)C(C)(C)C	3760.6	Standard non polar	33892256
Clorsulon,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(N)(=O)=O)[Si](C)(C)C(C)(C)C	5333.0	Standard polar	33892256
Clorsulon,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	3830.1	Semi standard non polar	33892256
Clorsulon,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	3773.2	Standard non polar	33892256
Clorsulon,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4546.0	Standard polar	33892256
Clorsulon,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	3786.4	Semi standard non polar	33892256
Clorsulon,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	3759.3	Standard non polar	33892256
Clorsulon,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(N)C=C1C(Cl)=C(Cl)Cl	5030.0	Standard polar	33892256
Clorsulon,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	3763.8	Semi standard non polar	33892256
Clorsulon,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	3764.4	Standard non polar	33892256
Clorsulon,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N	5128.2	Standard polar	33892256
Clorsulon,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4150.6	Semi standard non polar	33892256
Clorsulon,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4229.0	Standard non polar	33892256
Clorsulon,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4059.6	Standard polar	33892256
Clorsulon,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(Cl)=C(Cl)Cl	4023.8	Semi standard non polar	33892256
Clorsulon,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(Cl)=C(Cl)Cl	4235.1	Standard non polar	33892256
Clorsulon,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(Cl)=C(Cl)Cl	4541.4	Standard polar	33892256
Clorsulon,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	4058.9	Semi standard non polar	33892256
Clorsulon,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	4204.8	Standard non polar	33892256
Clorsulon,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	4637.6	Standard polar	33892256
Clorsulon,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4036.5	Semi standard non polar	33892256
Clorsulon,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4234.8	Standard non polar	33892256
Clorsulon,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(N)(=O)=O)=C(C(Cl)=C(Cl)Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4556.2	Standard polar	33892256
Clorsulon,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4062.4	Semi standard non polar	33892256
Clorsulon,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4210.4	Standard non polar	33892256
Clorsulon,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4641.7	Standard polar	33892256
Clorsulon,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C1C(Cl)=C(Cl)Cl	4002.0	Semi standard non polar	33892256
Clorsulon,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C1C(Cl)=C(Cl)Cl	4200.0	Standard non polar	33892256
Clorsulon,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N)C=C1C(Cl)=C(Cl)Cl	4396.9	Standard polar	33892256
Clorsulon,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4013.9	Semi standard non polar	33892256
Clorsulon,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4184.6	Standard non polar	33892256
Clorsulon,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4420.0	Standard polar	33892256
Clorsulon,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(Cl)=C(Cl)Cl	4234.4	Semi standard non polar	33892256
Clorsulon,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(Cl)=C(Cl)Cl	4690.5	Standard non polar	33892256
Clorsulon,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(Cl)=C(Cl)Cl	3917.4	Standard polar	33892256
Clorsulon,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4267.9	Semi standard non polar	33892256
Clorsulon,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4650.5	Standard non polar	33892256
Clorsulon,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4052.7	Standard polar	33892256
Clorsulon,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4283.6	Semi standard non polar	33892256
Clorsulon,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4662.0	Standard non polar	33892256
Clorsulon,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4030.8	Standard polar	33892256
Clorsulon,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O)[Si](C)(C)C(C)(C)C	4183.2	Semi standard non polar	33892256
Clorsulon,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O)[Si](C)(C)C(C)(C)C	4645.0	Standard non polar	33892256
Clorsulon,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O)[Si](C)(C)C(C)(C)C	4465.0	Standard polar	33892256
Clorsulon,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4189.7	Semi standard non polar	33892256
Clorsulon,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4644.7	Standard non polar	33892256
Clorsulon,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(C(Cl)=C(Cl)Cl)=C(S(N)(=O)=O)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4473.4	Standard polar	33892256
Clorsulon,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4158.1	Semi standard non polar	33892256
Clorsulon,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4630.2	Standard non polar	33892256
Clorsulon,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(Cl)=C(Cl)Cl)C=C1N	4371.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clorsulon GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-4069000000-db2db755f46a5fe397ea	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clorsulon 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 - Clorsulon 10V, Positive-QTOF	splash10-004i-0009000000-16e28027a4f6b205dabc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 20V, Positive-QTOF	splash10-004i-0009000000-4b6e9fcbad3a1af5040d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 40V, Positive-QTOF	splash10-0pir-0392000000-0e334ec18fd8b3f8296b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 10V, Negative-QTOF	splash10-004i-0019000000-4fed458dbb6ceb049169	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 20V, Negative-QTOF	splash10-0002-0094000000-8b375cf6189d5dc081e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 40V, Negative-QTOF	splash10-004i-9051000000-28c65b9c247cd9f0ae8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 10V, Positive-QTOF	splash10-004i-0009000000-97cf46653736791faa85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 20V, Positive-QTOF	splash10-004i-0009000000-31198720d088913274da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 40V, Positive-QTOF	splash10-0002-0691000000-eb5d451113d9643f0d4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 10V, Negative-QTOF	splash10-004i-0009000000-22a9e371f9df589420dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 20V, Negative-QTOF	splash10-004i-0009000000-22a9e371f9df589420dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorsulon 40V, Negative-QTOF	splash10-004i-9011000000-675b5751af164f2f498f	2021-10-12	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

DB11389

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

43231

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Clorsulon (HMDB0250368)

MOL for HMDB0250368 (Clorsulon)

3D MOL for HMDB0250368 (Clorsulon)

3D SDF for HMDB0250368 (Clorsulon)

3D-SDF for HMDB0250368 (Clorsulon)

PDB for HMDB0250368 (Clorsulon)

3D PDB for HMDB0250368 (Clorsulon)

SMILES for HMDB0250368 (Clorsulon)

INCHI for HMDB0250368 (Clorsulon)

Structure for HMDB0250368 (Clorsulon)

3D Structure for HMDB0250368 (Clorsulon)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra