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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:03:23 UTC

Update Date

2021-09-26 22:54:49 UTC

HMDB ID

HMDB0246012

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,3',4',5-Tetrachlorosalicylanilide

Description

3,3',4',5-tetrachlorosalicylanilide, also known as TCSA or 3,5-dichlorosalicyl 3,4-dichloroanilide, 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. Based on a literature review a significant number of articles have been published on 3,3',4',5-tetrachlorosalicylanilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3',4',5-tetrachlorosalicylanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3',4',5-Tetrachlorosalicylanilide 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


  Mrv1572004221604062D          

 20 21  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  4  0  0  0
 18 13  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246012

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)

> <INCHI_KEY>
SJQBHPJLLIJASD-UHFFFAOYSA-N

> <FORMULA>
C13H7Cl4NO2

> <MOLECULAR_WEIGHT>
351.0

> <EXACT_MASS>
348.9230893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76748278424283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
6.555200675666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.54285987735359

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9403191083207685

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2706570726505305

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
83.5467

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -8.002  -3.080   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -4.001   8.470   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -6.668   6.930   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -2.667  -3.080   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    6    8                                                       
CONECT    4    6   11                                                       
CONECT    5    7   10                                                       
CONECT    6    3    4   14                                                  
CONECT    7    1    5   18                                                  
CONECT    8    3   12   13                                                  
CONECT    9    2   10   15                                                  
CONECT   10    5    9   16                                                  
CONECT   11    4   12   17                                                  
CONECT   12    8   11   19                                                  
CONECT   13    8   18   20                                                  
CONECT   14    6                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18    7   13                                                       
CONECT   19   12                                                            
CONECT   20   13                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0246012
HETATM    1  O1  UNL     1      -0.089   1.315  -1.103  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.377   0.402  -0.192  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.447  -0.324   0.484  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.842  -0.185   0.290  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.479   0.940   0.761  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.855   1.086   0.573  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.535   0.077  -0.089  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -6.247   0.229  -0.338  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -3.900  -1.044  -0.559  1.00  0.00           C  
HETATM   10 CL2  UNL     1      -4.729  -2.338  -1.400  1.00  0.00          CL  
HETATM   11  C7  UNL     1      -2.520  -1.186  -0.368  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.819   0.218   0.048  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.720   1.001  -0.680  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.081   0.870  -0.496  1.00  0.00           C  
HETATM   15 CL3  UNL     1       5.223   1.850  -1.406  1.00  0.00          CL  
HETATM   16  C11 UNL     1       4.501  -0.062   0.432  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.612  -0.838   1.154  1.00  0.00           C  
HETATM   18 CL4  UNL     1       4.172  -2.019   2.331  1.00  0.00          CL  
HETATM   19  C13 UNL     1       2.272  -0.703   0.967  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.305  -1.444   1.651  1.00  0.00           O  
HETATM   21  H1  UNL     1      -0.709   1.108  -1.868  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.915   1.716   1.278  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.302   1.972   0.955  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.999  -2.065  -0.732  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.359   1.730  -1.407  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.574  -0.166   0.578  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.553  -2.144   2.345  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    3   12
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    9   10   11   11
CONECT   11   24
CONECT   12   13   13   19
CONECT   13   14   25
CONECT   14   15   16   16
CONECT   16   17   26
CONECT   17   18   19   19
CONECT   19   20
CONECT   20   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,3',4'-Tetrachlorosalicylanilide	ChEBI
3,5-Dichloro-N-(3,4-dichloro-phenyl)-2-hydroxy-benzamide	ChEBI
3,5-Dichlorosalicyl 3,4-dichloroanilide	ChEBI
3,5-Dichlorosalicylic acid 3,4-dichloroanilide	ChEBI
TCSA	ChEBI
3,5-Dichlorosalicylate 3,4-dichloroanilide	Generator

Chemical Formula

C₁₃H₇Cl₄NO₂

Average Molecular Weight

351.0

Monoisotopic Molecular Weight

348.9230893

IUPAC Name

3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzene-1-carboximidic acid

Traditional Name

3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=NC1=CC(Cl)=C(Cl)C=C1)C1=C(O)C(Cl)=CC(Cl)=C1

InChI Identifier

InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)

InChI Key

SJQBHPJLLIJASD-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
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid or derivatives
Salicylamide
Benzamide
Benzoic acid or derivatives
Benzoyl
1,2-dichlorobenzene
1,3-dichlorobenzene
4-halophenol
2-halophenol
2-chlorophenol
4-chlorophenol
Chlorobenzene
Halobenzene
Phenol
Aryl halide
Aryl chloride
Vinylogous acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dichlorobenzene (CHEBI:188648 )
salicylanilides (CHEBI:188648 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	5.04	ALOGPS
logP	6.56	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	83.55 m³·mol⁻¹	ChemAxon
Polarizability	31.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	171.41	30932474
DeepCCS	[M-H]-	169.052	30932474
DeepCCS	[M-2H]-	201.938	30932474
DeepCCS	[M+Na]+	177.503	30932474
AllCCS	[M+H]+	166.0	32859911
AllCCS	[M+H-H2O]+	162.8	32859911
AllCCS	[M+NH4]+	168.9	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	149.6	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	147.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',4',5-Tetrachlorosalicylanilide	OC(=NC1=CC(Cl)=C(Cl)C=C1)C1=C(O)C(Cl)=CC(Cl)=C1	3769.9	Standard polar	33892256
3,3',4',5-Tetrachlorosalicylanilide	OC(=NC1=CC(Cl)=C(Cl)C=C1)C1=C(O)C(Cl)=CC(Cl)=C1	2804.0	Standard non polar	33892256
3,3',4',5-Tetrachlorosalicylanilide	OC(=NC1=CC(Cl)=C(Cl)C=C1)C1=C(O)C(Cl)=CC(Cl)=C1	2689.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-1901000000-ec4a60ddb3ea5a4f8aed	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 35V, Negative-QTOF	splash10-0002-0409000000-baffdf1650804f384f1e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 40V, Negative-QTOF	splash10-03di-0902000000-742a180f10daaae27c22	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 20V, Negative-QTOF	splash10-03di-0902000000-8b3022807f2e791f9386	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 10V, Negative-QTOF	splash10-0002-0009000000-da52278b99b6ef5b7850	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 10V, Positive-QTOF	splash10-0002-0009000000-83d35963c0d31422fcd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 20V, Positive-QTOF	splash10-000j-0905000000-17895ff2225e605dab12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 40V, Positive-QTOF	splash10-000i-0902000000-719e125bd5880fe0cfe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 10V, Negative-QTOF	splash10-0002-0009000000-ec39987c37300cea1cfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 20V, Negative-QTOF	splash10-0002-0609000000-b03d5efdb722f33599e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 40V, Negative-QTOF	splash10-08fr-0900000000-86c2279f313b2ca3db86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 10V, Positive-QTOF	splash10-0002-0009000000-984d9a011e157488cd11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 20V, Positive-QTOF	splash10-0002-0309000000-375dcddc91886bbe8bcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 40V, Positive-QTOF	splash10-000i-0900000000-7d150147639904e053bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 10V, Negative-QTOF	splash10-0002-0009000000-615f8982907217c09f00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 20V, Negative-QTOF	splash10-0002-0709000000-9a78822f8291e1f98994	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorosalicylanilide 40V, Negative-QTOF	splash10-06si-7941000000-98782eb698a4692a1710	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14385

PDB ID

Not Available

ChEBI ID

188648

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 3,3',4',5-Tetrachlorosalicylanilide (HMDB0246012)

MOL for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

3D MOL for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

3D SDF for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

3D-SDF for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

PDB for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

3D PDB for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

SMILES for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

INCHI for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

Structure for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

3D Structure for HMDB0246012 (3,3',4',5-Tetrachlorosalicylanilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra