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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

Physiological effect

Health effect

Observation

Convulsion (HMDB: HMDB0032127)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032127)
Cell membrane (HMDB: HMDB0032127)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032127)

Source

Exogenous

Exogenous (HMDB: HMDB0032127)

Food

Food (HMDB: HMDB0032127)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Synthetic

Synthetic (HMDB: HMDB0032127)

Environmental

Tobacco Smoke (HMDB: HMDB0032127)

Endogenous

Endogenous (HMDB: HMDB0032127)

Process

Not Available

Role

Indirect biological role

Carcinogen (HMDB: HMDB0032127)
Persistent organic pollutant (HMDB: HMDB0032127)

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0032127)

Bridged diphenyl acaricide (HMDB: HMDB0032127)

Environmental role

Air pollutant (HMDB: HMDB0032127)

Biological role

Carcinogenic agent (HMDB: HMDB0032127)

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
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.8	32859911
AllCCS	[M+NH4]+	168.9	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	144.4	32859911
AllCCS	[M+HCOO]-	143.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.52 minutes	32390414
Predicted by Siyang on May 30, 2022	25.2016 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	101.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3240.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	982.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	369.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	700.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	450.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1143.1 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	1048.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	492.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2204.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1000.4 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	2129.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	826.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	686.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	797.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.8 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	141.3 seconds	40023050

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

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 Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized