Hmdb loader

Showing metabocard for Haloprogin (HMDB0014931)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:47 UTC
HMDB IDHMDB0014931
Secondary Accession Numbers
  • HMDB14931
Metabolite Identification
Common NameHaloprogin
DescriptionHaloprogin is used as a topical ointment or cream in the treatment of Tinea infections. Tinea infections are superficial fungal infections caused by three species of fungi collectively known as dermatophytes (Trichophyton, Microsporum and Epidermophyton). Commonly these infections are named for the body part affected, including tinea corporis (general skin), tinea cruris (groin), and tinea pedis (feet). Haloprogin is a halogenated phenolic ether administered topically for dermotaphytic infections. The mechanism of action is unknown, but it is thought to be via inhibition of oxygen uptake and disruption of yeast membrane structure and function.
Structure
Data?1582753236
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014931 (Haloprogin)

793
  Mrv0541 02231215002D          

 14 14  0  0  0  0            999 V2000
    3.7934    3.0938    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
Download

3D MOL for HMDB0014931 (Haloprogin)

HMDB0014931
     RDKit          3D
Haloprogin
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.8030    2.0994    0.3146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    1.0313    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.1880   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -0.6504   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.6904   -2.7010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.6597   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -1.4607   -0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -1.5518    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.2503    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.8021    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    2.6046    0.6602 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    0.1782    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    1.0175    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    2.0599    2.2811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.1837   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -1.7763    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -2.3497    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    0.2248    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 13  2  1  0
  3 15  1  0
  8 16  1  0
  8 17  1  0
 12 18  1  0
M  END
Download

3D SDF for HMDB0014931 (Haloprogin)

793
  Mrv0541 02231215002D          

 14 14  0  0  0  0            999 V2000
    3.7934    3.0938    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014931

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(Cl)C=C1OCC#CI

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2

> <INCHI_KEY>
CTETYYAZBPJBHE-UHFFFAOYSA-N

> <FORMULA>
C9H4Cl3IO

> <MOLECULAR_WEIGHT>
361.391

> <EXACT_MASS>
359.837241291

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.81779081943042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-[(3-iodoprop-2-yn-1-yl)oxy]benzene

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.8453

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.962264068206132

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
66.87900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloprogin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014931 (Haloprogin)

HMDB0014931
     RDKit          3D
Haloprogin
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.8030    2.0994    0.3146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    1.0313    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.1880   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -0.6504   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.6904   -2.7010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.6597   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -1.4607   -0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -1.5518    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.2503    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.8021    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    2.6046    0.6602 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    0.1782    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    1.0175    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    2.0599    2.2811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.1837   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -1.7763    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -2.3497    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    0.2248    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 13  2  1  0
  3 15  1  0
  8 16  1  0
  8 17  1  0
 12 18  1  0
M  END
Download

PDB for HMDB0014931 (Haloprogin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 793                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  I   UNK     0       7.081   5.775   0.000  0.00  0.00           I+0
HETATM    2 Cl   UNK     0       3.080  -1.155   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       8.415  -4.235   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       5.747  -5.775   0.000  0.00  0.00          Cl+0
HETATM    5  O   UNK     0       5.747   0.385   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.747  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747  -4.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   4.235   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2    7                                                            
CONECT    3    9                                                            
CONECT    4   11                                                            
CONECT    5    6   12                                                       
CONECT    6    5    7    8                                                  
CONECT    7    2    6   10                                                  
CONECT    8    6    9                                                       
CONECT    9    3    8   11                                                  
CONECT   10    7   11                                                       
CONECT   11    4    9   10                                                  
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14    1   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0014931 (Haloprogin)

COMPND    HMDB0014931
HETATM    1 CL1  UNL     1      -3.803   2.099   0.315  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.447   1.031   0.019  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.371   0.188  -1.063  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.288  -0.650  -1.279  1.00  0.00           C  
HETATM    5 CL2  UNL     1      -1.296  -1.690  -2.701  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -0.236  -0.660  -0.394  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.848  -1.461  -0.558  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.963  -1.552   0.270  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.664  -0.250   0.375  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.246   0.802   0.476  1.00  0.00           C  
HETATM   11  I1  UNL     1       4.280   2.605   0.660  1.00  0.00           I  
HETATM   12  C8  UNL     1      -0.298   0.178   0.693  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.389   1.017   0.904  1.00  0.00           C  
HETATM   14 CL3  UNL     1      -1.436   2.060   2.281  1.00  0.00          CL  
HETATM   15  H1  UNL     1      -3.189   0.184  -1.767  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.603  -1.776   1.317  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.659  -2.350   0.018  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.489   0.225   1.429  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   13
CONECT    3    4   15
CONECT    4    5    6    6
CONECT    6    7   12
CONECT    7    8
CONECT    8    9   16   17
CONECT    9   10   10   10
CONECT   10   11
CONECT   12   13   13   18
CONECT   13   14
END
Download

SMILES for HMDB0014931 (Haloprogin)

ClC1=CC(Cl)=C(Cl)C=C1OCC#CI
Download

INCHI for HMDB0014931 (Haloprogin)

InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
HalotexKegg
Théraplix brand OF haloproginHMDB
MycilanHMDB
Westwood squibb brand OF haloproginHMDB
3-Iodo-2-propynyl 2,4,5-trichlorophenyl etherHMDB
Chemical FormulaC9H4Cl3IO
Average Molecular Weight361.391
Monoisotopic Molecular Weight359.837241291
IUPAC Name1,2,4-trichloro-5-[(3-iodoprop-2-yn-1-yl)oxy]benzene
Traditional Namehaloprogin
CAS Registry Number777-11-7
SMILES
ClC1=CC(Cl)=C(Cl)C=C1OCC#CI
InChI Identifier
InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
InChI KeyCTETYYAZBPJBHE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Ether
  • Haloacetylene or derivatives
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organochloride
  • Organoiodide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point113.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.006 g/LNot Available
LogP5.3Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.006 g/LALOGPS
logP4.69ALOGPS
logP4.85ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.88 m³·mol⁻¹ChemAxon
Polarizability26.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.07330932474
DeepCCS[M-H]-145.71530932474
DeepCCS[M-2H]-180.02730932474
DeepCCS[M+Na]+154.75630932474
AllCCS[M+H]+160.532859911
AllCCS[M+H-H2O]+157.432859911
AllCCS[M+NH4]+163.432859911
AllCCS[M+Na]+164.332859911
AllCCS[M-H]-137.632859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-138.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.32 minutes32390414
Predicted by Siyang on May 30, 202217.3146 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.21 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid73.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1959.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid652.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid243.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid470.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid291.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid688.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid735.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)238.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1359.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid561.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1587.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid576.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid426.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate710.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA432.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water173.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HaloproginClC1=CC(Cl)=C(Cl)C=C1OCC#CI2686.6Standard polar33892256
HaloproginClC1=CC(Cl)=C(Cl)C=C1OCC#CI2087.8Standard non polar33892256
HaloproginClC1=CC(Cl)=C(Cl)C=C1OCC#CI2052.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Haloprogin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0nvi-2937000000-e0fbc50dec2df8a7392c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Haloprogin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 10V, Positive-QTOFsplash10-03di-0009000000-205241bf6f19269ac44f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 20V, Positive-QTOFsplash10-03di-0009000000-685736b870ca3a5b73962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 40V, Positive-QTOFsplash10-01q9-0904000000-0fa7f51cc65c247bc53e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 10V, Negative-QTOFsplash10-0a4i-0009000000-613da8314566eab0ea092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 20V, Negative-QTOFsplash10-0a4i-0009000000-5526c9d6e567956ca1c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 40V, Negative-QTOFsplash10-0a6r-0639000000-48169dabf0e58c7b946c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 10V, Positive-QTOFsplash10-03di-0009000000-13123a05c84264f3a2632021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 20V, Positive-QTOFsplash10-03di-0029000000-82363b16547174d037832021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 40V, Positive-QTOFsplash10-06w9-4296000000-43a5c95da82f2b8363042021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 10V, Negative-QTOFsplash10-0a4i-0009000000-c2d55deaed82c6582a922021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 20V, Negative-QTOFsplash10-0a4i-0009000000-c2d55deaed82c6582a922021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Haloprogin 40V, Negative-QTOFsplash10-0a4i-2249000000-3d6d4d91ac564a883d2b2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00793 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00793 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00793
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3440
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHaloprogin
METLIN IDNot Available
PubChem Compound3561
PDB IDNot Available
ChEBI ID353862
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Harrison EF, Zygmunt WA: Haloprogin: mode of action studies in Candida albicans. Can J Microbiol. 1974 Sep;20(9):1241-5. [PubMed:4608935 ]
  2. Harrison EF, Zwadyk P Jr, Bequette RJ, Hamlow EE, Tavormina PA, Zygmunt WA: Haloprogin: a topical antifungal agent. Appl Microbiol. 1970 May;19(5):746-50. [PubMed:5422306 ]