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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:14:25 UTC

Update Date

2021-09-26 23:11:22 UTC

HMDB ID

HMDB0256008

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxyclozanide

Description

2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzene-1-carboximidic acid, also known as zanil, 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 very few articles have been published on 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzene-1-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxyclozanide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxyclozanide 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


  Mrv1572004251602522D          

 22 23  0  0  0  0            999 V2000
    4.2868    3.3000    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    4.2868    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  8  1  4  0  0  0
 19 13  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256008

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=NC1=CC(Cl)=CC(Cl)=C1O)C1=C(Cl)C(Cl)=CC(Cl)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)

> <INCHI_KEY>
JYWIYHUXVMAGLG-UHFFFAOYSA-N

> <FORMULA>
C13H6Cl5NO3

> <MOLECULAR_WEIGHT>
401.45

> <EXACT_MASS>
398.8790316

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
34.510873332179536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
7.505680030333332

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.861678195273626

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.101401362613484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2931620314572734

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
90.33239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       6.668   8.470   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       9.336   3.850   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   19  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    4    6                                                       
CONECT    2    4    8                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2   14                                                  
CONECT    5    3   10   15                                                  
CONECT    6    1   11   16                                                  
CONECT    7    3   12   17                                                  
CONECT    8    2   11   19                                                  
CONECT    9   10   12   13                                                  
CONECT   10    5    9   18                                                  
CONECT   11    6    8   20                                                  
CONECT   12    7    9   21                                                  
CONECT   13    9   19   22                                                  
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18   10                                                            
CONECT   19    8   13                                                       
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0256008
HETATM    1  O1  UNL     1       0.039  -1.744   0.737  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.410  -0.546   0.164  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.391   0.336  -0.253  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.783   0.314  -0.236  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.441  -0.465  -1.192  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.812  -0.550  -1.255  1.00  0.00           C  
HETATM    7 CL1  UNL     1       4.627  -1.534  -2.464  1.00  0.00          CL  
HETATM    8  C5  UNL     1       4.548   0.169  -0.330  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.915   0.952   0.632  1.00  0.00           C  
HETATM   10 CL2  UNL     1       4.803   1.877   1.821  1.00  0.00          CL  
HETATM   11  C7  UNL     1       2.539   1.012   0.664  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.864   1.779   1.605  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.840  -0.354   0.065  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.375   0.785  -0.480  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.678   1.854  -0.986  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.784   0.846  -0.516  1.00  0.00           C  
HETATM   17 CL3  UNL     1      -4.469   2.320  -1.222  1.00  0.00          CL  
HETATM   18  C11 UNL     1      -4.607  -0.139  -0.051  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.061  -1.278   0.495  1.00  0.00           C  
HETATM   20 CL4  UNL     1      -5.098  -2.552   1.097  1.00  0.00          CL  
HETATM   21  C13 UNL     1      -2.692  -1.361   0.541  1.00  0.00           C  
HETATM   22 CL5  UNL     1      -2.024  -2.818   1.239  1.00  0.00          CL  
HETATM   23  H1  UNL     1       0.300  -1.827   1.695  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.884  -1.039  -1.931  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.644   0.130  -0.344  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.877   1.853   1.667  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.728   2.003  -1.053  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.701  -0.025  -0.110  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    3   13
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   24
CONECT    6    7    8    8
CONECT    8    9   25
CONECT    9   10   11   11
CONECT   11   12
CONECT   12   26
CONECT   13   14   14   21
CONECT   14   15   16
CONECT   15   27
CONECT   16   17   18   18
CONECT   18   19   28
CONECT   19   20   21   21
CONECT   21   22
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Zanil	Kegg
2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzene-1-carboximidate	Generator
Oxyclozanide	MeSH
Oxiclozanidum	MeSH

Chemical Formula

C₁₃H₆Cl₅NO₃

Average Molecular Weight

401.45

Monoisotopic Molecular Weight

398.8790316

IUPAC Name

2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzene-1-carboximidic acid

Traditional Name

2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=NC1=CC(Cl)=CC(Cl)=C1O)C1=C(Cl)C(Cl)=CC(Cl)=C1O

InChI Identifier

InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)

InChI Key

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

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	5.55	ALOGPS
logP	7.51	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.1	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.33 m³·mol⁻¹	ChemAxon
Polarizability	34.51 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]+	167.946	30932474
DeepCCS	[M-H]-	165.588	30932474
DeepCCS	[M-2H]-	199.49	30932474
DeepCCS	[M+Na]+	174.717	30932474
AllCCS	[M+H]+	172.2	32859911
AllCCS	[M+H-H2O]+	169.3	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	145.8	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxyclozanide	OC(=NC1=CC(Cl)=CC(Cl)=C1O)C1=C(Cl)C(Cl)=CC(Cl)=C1O	4272.4	Standard polar	33892256
Oxyclozanide	OC(=NC1=CC(Cl)=CC(Cl)=C1O)C1=C(Cl)C(Cl)=CC(Cl)=C1O	2989.6	Standard non polar	33892256
Oxyclozanide	OC(=NC1=CC(Cl)=CC(Cl)=C1O)C1=C(Cl)C(Cl)=CC(Cl)=C1O	2958.8	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 - Oxyclozanide GC-MS (Non-derivatized) - 70eV, Positive	splash10-022c-0944000000-b513b40dcf9d2c3d2a36	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyclozanide GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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 - Oxyclozanide 10V, Positive-QTOF	splash10-0002-0219000000-58ea48b9c089476f6aaf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyclozanide 20V, Positive-QTOF	splash10-00di-0395000000-cfe3798404486506052d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyclozanide 40V, Positive-QTOF	splash10-0fmi-0941000000-f1fff7cb7741cb1217a2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyclozanide 10V, Negative-QTOF	splash10-0002-0009000000-886ea0e716f9da7c1d92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyclozanide 20V, Negative-QTOF	splash10-0f6t-0249000000-adacb784b92e32f2c62f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyclozanide 40V, Negative-QTOF	splash10-0079-0921000000-0887e1e4928b56663b67	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Oxyclozanide (HMDB0256008)

MOL for HMDB0256008 (Oxyclozanide)

3D MOL for HMDB0256008 (Oxyclozanide)

3D SDF for HMDB0256008 (Oxyclozanide)

3D-SDF for HMDB0256008 (Oxyclozanide)

PDB for HMDB0256008 (Oxyclozanide)

3D PDB for HMDB0256008 (Oxyclozanide)

SMILES for HMDB0256008 (Oxyclozanide)

INCHI for HMDB0256008 (Oxyclozanide)

Structure for HMDB0256008 (Oxyclozanide)

3D Structure for HMDB0256008 (Oxyclozanide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra