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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:01 UTC

Update Date

2022-03-07 02:53:15 UTC

HMDB ID

HMDB0032127

Secondary Accession Numbers

HMDB32127

Metabolite Identification

Common Name

Clofenotane

Description

Clofenotane, also known as 4,4'-DDT, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Clofenotane is found, on average, in the highest concentration within milk (cow). This could make clofenotane a potential biomarker for the consumption of these foods. Clofenotane is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Clofenotane.

Structure

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


  Mrv1652305271900062D          

 19 20  0  0  0  0            999 V2000
    0.0000    2.4750    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    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
    0.0000    3.3000    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
    0.7145   -0.4125    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
   -0.7145    2.0625    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    3.7125    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
   -0.7145    1.2375    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
   -0.7145    4.5375    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    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032127

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

> <INCHI_KEY>
YVGGHNCTFXOJCH-UHFFFAOYSA-N

> <FORMULA>
C14H9Cl5

> <MOLECULAR_WEIGHT>
354.486

> <EXACT_MASS>
351.914688823

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28078308705396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
6.4575023993333325

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.31569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
detox

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.334   8.470   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -4.001   0.770   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -1.897   0.206   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0      -3.437   2.874   0.000  0.00  0.00          Cl+0
CONECT    1    5    9                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   13                                                  
CONECT   11    5    6   15                                                  
CONECT   12    7    8   16                                                  
CONECT   13    9   10   14                                                  
CONECT   14   13   17   18   19                                             
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0032127
HETATM    1 CL1  UNL     1      -4.839   1.851   1.794  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.451   1.079   1.030  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.591   0.289   1.758  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.504  -0.311   1.146  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.221  -0.161  -0.201  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.064  -0.810  -0.867  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.203  -0.214  -0.381  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.681   0.917  -1.005  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.855   1.522  -0.602  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.593   1.011   0.446  1.00  0.00           C  
HETATM   11 CL2  UNL     1       5.096   1.778   0.968  1.00  0.00          CL  
HETATM   12  C10 UNL     1       3.132  -0.112   1.077  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.941  -0.711   0.654  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.105  -2.293  -0.890  1.00  0.00           C  
HETATM   15 CL3  UNL     1       1.357  -2.893  -1.726  1.00  0.00          CL  
HETATM   16 CL4  UNL     1      -1.482  -2.755  -1.957  1.00  0.00          CL  
HETATM   17 CL5  UNL     1      -0.364  -3.092   0.644  1.00  0.00          CL  
HETATM   18  C13 UNL     1      -2.103   0.641  -0.915  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.181   1.237  -0.308  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.786   0.147   2.832  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.847  -0.922   1.772  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.137  -0.480  -1.957  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.127   1.359  -1.844  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.210   2.399  -1.099  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.670  -0.558   1.906  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.614  -1.582   1.168  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.930   0.791  -1.963  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.874   1.871  -0.883  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   19
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6   18
CONECT    6    7   14   22
CONECT    7    8    8   13
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   12
CONECT   12   13   13   25
CONECT   13   26
CONECT   14   15   16   17
CONECT   18   19   19   27
CONECT   19   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-(2,2,2-Trichloroethylidene)bis[4-chlorobenzene]	ChEBI
1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane	ChEBI
1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane	ChEBI
1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethane	ChEBI
4,4'-DDT	ChEBI
alpha,alpha-Bis(p-chlorophenyl)-beta,beta,beta-trichlorethane	ChEBI
Dichlorodiphenyltrichloroethane	ChEBI
p,P'-DDT	ChEBI
p,P'-dichlorodiphenyltrichloroethane	ChEBI
Dichlorojiphinyltrichloroethane	Kegg
DDT	Kegg
a,a-Bis(p-chlorophenyl)-b,b,b-trichlorethane	Generator
Α,α-bis(p-chlorophenyl)-β,β,β-trichlorethane	Generator
1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-chlorobenzene)	HMDB
1,1'-(2,2,2-Trichloroethylidene)bis(4-chloro)-benzene	HMDB
1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene), 9ci	HMDB
1,1,1-trichloro-2,2-Bis(4,4'-dichlorodiphenyl)ethane	HMDB
1,1,1-trichloro-2,2-Bis(4-chlorophenyl)-ethane	HMDB
1,1,1-trichloro-2,2-Bis(P-chlorophenyl)-ethane	HMDB
1,1,1-trichloro-2,2-Bis(P-chlorophenyl)ethane	HMDB, MeSH
1,1,1-trichloro-2,2-Di(4-chlorophenyl)-ethane	HMDB
1,1,1-trichloro-2-2-Bis(4-chlorophenyl)ethane	HMDB
1,1,1-Trichlorobis(chlorophenyl)ethane	HMDB
1,1-Bis(P-chlorophenyl)-2,2,2-trichioroethane	HMDB
1,1-Bis-(P-chlorophenyl)-2,2,2-trichloroethane	HMDB
1-chloro-4-[2,2,2-trichloro-1-(4-Chlorophenyl)ethyl]benzene	HMDB
2,2,2-trichloro-1,1-Bis(4-chlorophenyl)ethane	HMDB
2,2,2-trichloro-1,1-Bis(P-chlorophenyl)-ethane	HMDB
2,2,2-Trichlorobis(4-chlorophenyl)ethane	HMDB
2,2-Bis(P-chlorophenyl)-1,1,1-trichloroethane	HMDB
Bis(P-chlorophenyl)-2,2,2-trichloroethane	HMDB
Chlofenotan	HMDB
Chlorophenothane	HMDB, MeSH
Chlorphenotane	HMDB
Dicophane, ban	HMDB
Diphenyltrichloroethane	HMDB
P,P'-DDT, bsi	HMDB
Zeidane	HMDB
Zerdane	HMDB
Zithiol	HMDB
TbisC-ethane	MeSH, HMDB
Benzochloryl	MeSH, HMDB
P',p'-DDT	MeSH, HMDB
4,4' Dichlorodiphenyltrichloroethane	MeSH, HMDB
4,4' DDT	MeSH, HMDB
4,4'-Dichlorodiphenyltrichloroethane	MeSH, HMDB
TbisC ethane	MeSH, HMDB
Clofenotane	ChEBI

Chemical Formula

C₁₄H₉Cl₅

Average Molecular Weight

354.486

Monoisotopic Molecular Weight

351.914688823

IUPAC Name

1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

Traditional Name

detox

CAS Registry Number

50-29-3

SMILES

ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

InChI Key

YVGGHNCTFXOJCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organochlorine insecticide (CHEBI:16130 )
monochlorobenzenes (CHEBI:16130 )
chlorophenylethane (CHEBI:16130 )
benzenoid aromatic compound (CHEBI:16130 )
Organochlorine pesticides (C04623 )
Organochlorine insecticides (C04623 )
an insecticide (CPD-43 )

Ontology

Disposition

Source

Exogenous

Food

Milk and milk products

Unfermented milks

Milk (Cow)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	108.5 - 109 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.5e-06 mg/mL at 25 °C	Not Available
LogP	6.91	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.5e-06 g/L	ALOGPS
logP	6.29	ALOGPS
logP	6.46	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.32 m³·mol⁻¹	ChemAxon
Polarizability	32.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.022	30932474
DeepCCS	[M-H]-	168.664	30932474
DeepCCS	[M-2H]-	201.55	30932474
DeepCCS	[M+Na]+	177.115	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clofenotane	ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl	3177.1	Standard polar	33892256
Clofenotane	ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl	2288.5	Standard non polar	33892256
Clofenotane	ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl	2342.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Clofenotane EI-B (Non-derivatized)	splash10-000i-3390000000-676266969a9e4afcfeb3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Clofenotane EI-B (Non-derivatized)	splash10-000i-4590000000-8e90af62825794d4ed32	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Clofenotane EI-B (Non-derivatized)	splash10-000i-0390000000-a23b93b08974f28c17ea	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Clofenotane GC-EI-Q (Non-derivatized)	splash10-000i-2690000000-56d8c5298b5593a66540	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Clofenotane EI-B (Non-derivatized)	splash10-000i-3390000000-676266969a9e4afcfeb3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Clofenotane EI-B (Non-derivatized)	splash10-000i-4590000000-8e90af62825794d4ed32	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Clofenotane EI-B (Non-derivatized)	splash10-000i-0390000000-a23b93b08974f28c17ea	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Clofenotane GC-EI-Q (Non-derivatized)	splash10-000i-2690000000-56d8c5298b5593a66540	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clofenotane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2391000000-465776e134f2d14e4200	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clofenotane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-2590000000-25fc1b81a71c7822ba39	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 10V, Positive-QTOF	splash10-0udi-0009000000-e4d354c1abce5df3562f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 20V, Positive-QTOF	splash10-0udi-0009000000-5eec9abfcedc700c1772	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 40V, Positive-QTOF	splash10-014i-0019000000-c51586281a4bc626b427	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 10V, Negative-QTOF	splash10-0udi-0009000000-9ede63c6934bd954c6fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 20V, Negative-QTOF	splash10-0udi-0009000000-1339aaa8050c984b8945	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 40V, Negative-QTOF	splash10-03di-0009000000-80a4d52beed84a9206f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 10V, Positive-QTOF	splash10-0udi-0009000000-dd77118949b674041bd9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 20V, Positive-QTOF	splash10-0udi-0009000000-dd77118949b674041bd9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 40V, Positive-QTOF	splash10-000i-0092000000-b7ea5b5c363c85b85916	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 10V, Negative-QTOF	splash10-0udi-0009000000-17d9b4a570d431baa8a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 20V, Negative-QTOF	splash10-0udi-0009000000-17d9b4a570d431baa8a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofenotane 40V, Negative-QTOF	splash10-0udi-0009000000-17d9b4a570d431baa8a9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13424

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

DDT

METLIN ID

Not Available

PubChem Compound

3036

PDB ID

Not Available

ChEBI ID

16130

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Clofenotane (HMDB0032127)

MOL for HMDB0032127 (Clofenotane)

3D MOL for HMDB0032127 (Clofenotane)

3D SDF for HMDB0032127 (Clofenotane)

3D-SDF for HMDB0032127 (Clofenotane)

PDB for HMDB0032127 (Clofenotane)

3D PDB for HMDB0032127 (Clofenotane)

SMILES for HMDB0032127 (Clofenotane)

INCHI for HMDB0032127 (Clofenotane)

Structure for HMDB0032127 (Clofenotane)

3D Structure for HMDB0032127 (Clofenotane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra