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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:30 UTC
Update Date2022-03-07 02:56:39 UTC
HMDB IDHMDB0040599
Secondary Accession Numbers
  • HMDB40599
Metabolite Identification
Common Name(±)-Fenarimol
Description(±)-Fenarimol, also known as rubigan-4 or rubigan 12 RC, 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. Based on a literature review a significant number of articles have been published on (±)-Fenarimol.
Structure
Data?1563863567
Synonyms
ValueSource
Rubigan-4HMDB
alpha-(2-Chlorophenyl)-alpha-(4-chlorophenyl)-5-pyrimidinemethanolHMDB
Rubigan 12 RCHMDB
FenarimolHMDB
Chemical FormulaC17H12Cl2N2O
Average Molecular Weight331.196
Monoisotopic Molecular Weight330.03266843
IUPAC Name(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol
Traditional NameBLOC
CAS Registry NumberNot Available
SMILES
OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl
InChI Identifier
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H
InChI KeyNHOWDZOIZKMVAI-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Pyrimidine
  • Heteroaromatic compound
  • Tertiary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point117 - 119 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0063 g/LALOGPS
logP3.13ALOGPS
logP3.92ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.13ChemAxon
pKa (Strongest Basic)1.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.01 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity89.59 m³·mol⁻¹ChemAxon
Polarizability32.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.63430932474
DeepCCS[M-H]-163.27630932474
DeepCCS[M-2H]-196.9330932474
DeepCCS[M+Na]+172.15730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-FenarimolOC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl3829.5Standard polar33892256
(??)-FenarimolOC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl2611.0Standard non polar33892256
(??)-FenarimolOC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl2561.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-Fenarimol,1TMS,isomer #1C[Si](C)(C)OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl2555.4Semi standard non polar33892256
(??)-Fenarimol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl2813.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Fenarimol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n0-8961000000-075004d353317fe014592017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Fenarimol GC-MS (1 TMS) - 70eV, Positivesplash10-02fx-7097000000-54327afd3e00350570932017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Fenarimol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0ktr-3930000000-e1ca6756e783ae9bdd9c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 30V, Positive-QTOFsplash10-001i-1359000000-b45d627c3a8b83c863522021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 15V, Positive-QTOFsplash10-001i-0009000000-fdf463f6b9258f8dc8092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 45V, Positive-QTOFsplash10-00si-4590000000-254845f9cabdc076aac52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 60V, Positive-QTOFsplash10-0019-7790000000-ba62ba84b150552336132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 30V, Negative-QTOFsplash10-014i-1092000000-9d3f2ad46da11f0789772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 15V, Negative-QTOFsplash10-004i-0049000000-b8e60893e9ad53dbad792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 75V, Positive-QTOFsplash10-0019-5940000000-6a7b958910b2d1b4b6392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 90V, Positive-QTOFsplash10-0019-6930000000-a84cd154f84e3c408aad2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 75V, Negative-QTOFsplash10-004i-9300000000-b7316eba9b1bba8dd21a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 45V, Positive-QTOFsplash10-01di-4970000000-6835c49d2e8b7fb009cb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 60V, Positive-QTOFsplash10-001r-7790000000-ee26f6c725f61024dee72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 75V, Positive-QTOFsplash10-0019-5940000000-fc26dfdbb08e3b17f91d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 45V, Positive-QTOFsplash10-00si-4590000000-0008fdefc345dd2b5b4f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 90V, Positive-QTOFsplash10-0019-6930000000-daa2aa85961c6a4407e02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 45V, Negative-QTOFsplash10-01di-4970000000-d50854ddf4a23fb366c42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (±)-Fenarimol 60V, Negative-QTOFsplash10-00fr-8930000000-158c2b4dd0cf2e7739122021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 10V, Positive-QTOFsplash10-00lr-0059000000-e16b8557415e91c4d7612016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 20V, Positive-QTOFsplash10-0ue9-0179000000-d173b174711110be6e3d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 40V, Positive-QTOFsplash10-014l-1590000000-b860e5d396c463966a3a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 10V, Negative-QTOFsplash10-004i-0019000000-59be4acc257da65502082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 20V, Negative-QTOFsplash10-004i-2439000000-094c180523b4bfe772792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 40V, Negative-QTOFsplash10-03di-4953000000-69bcd9deed0b45d98ca22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 10V, Positive-QTOFsplash10-001i-0009000000-a00b9dc36a861aef33832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 20V, Positive-QTOFsplash10-001i-0029000000-d5cd577a76b60aba2cfa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Fenarimol 40V, Positive-QTOFsplash10-01s9-5910000000-fb95ddfec01bb715404c2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020386
KNApSAcK IDNot Available
Chemspider ID39394
KEGG Compound IDC11226
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFenarimol
METLIN IDNot Available
PubChem Compound43226
PDB IDNot Available
ChEBI ID83686
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .