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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:46:48 UTC
Update Date2022-03-07 02:54:15 UTC
HMDB IDHMDB0034852
Secondary Accession Numbers
  • HMDB34852
Metabolite Identification
Common NameSulfentrazone
DescriptionSulfentrazone, also known as F6285 or authority, belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review a significant number of articles have been published on Sulfentrazone.
Structure
Data?1563862624
Synonyms
ValueSource
2',4'-Dichloro-5'-(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)methanesulfonanilideChEBI
AuthorityChEBI
F 6285ChEBI
F6285ChEBI
FMC-97285ChEBI
N-[2,4-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulfonamideChEBI
2',4'-Dichloro-5'-(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)methanesulphonanilideGenerator
N-[2,4-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulphonamideGenerator
SulphentrazoneGenerator
BoralHMDB
FMC 6285HMDB
FMC 97285HMDB
N-[2,4-dichloro-5-[4-(Difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulfonamide, 9ciHMDB
N-(2,4-dichloro-5-(4-(Difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)phenyl)methanesulfonamideMeSH, HMDB
Chemical FormulaC11H10Cl2F2N4O3S
Average Molecular Weight387.19
Monoisotopic Molecular Weight385.98187272
IUPAC NameN-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide
Traditional Namesulfentrazone
CAS Registry Number122836-35-5
SMILES
CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1
InChI Identifier
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
InChI KeyOORLZFUTLGXMEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,2,4-triazoles
Alternative Parents
Substituents
  • Phenyl-1,2,4-triazole
  • Sulfanilide
  • 1,3-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Azacycle
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alkyl fluoride
  • Alkyl halide
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point121 - 123 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0099 g/LALOGPS
logP3.03ALOGPS
logP2.05ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.32ChemAxon
pKa (Strongest Basic)-9.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.08 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.04 m³·mol⁻¹ChemAxon
Polarizability32.76 ųChemAxon
Number of Rings2ChemAxon
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]+180.87930932474
DeepCCS[M-H]-178.52130932474
DeepCCS[M-2H]-212.55130932474
DeepCCS[M+Na]+187.77830932474
AllCCS[M+H]+175.732859911
AllCCS[M+H-H2O]+173.032859911
AllCCS[M+NH4]+178.232859911
AllCCS[M+Na]+178.932859911
AllCCS[M-H]-170.532859911
AllCCS[M+Na-2H]-170.232859911
AllCCS[M+HCOO]-170.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulfentrazoneCC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C13742.1Standard polar33892256
SulfentrazoneCC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C12528.9Standard non polar33892256
SulfentrazoneCC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C12473.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulfentrazone,1TMS,isomer #1CC1=NN(C2=CC(N([Si](C)(C)C)S(C)(=O)=O)=C(Cl)C=C2Cl)C(=O)N1C(F)F2452.4Semi standard non polar33892256
Sulfentrazone,1TMS,isomer #1CC1=NN(C2=CC(N([Si](C)(C)C)S(C)(=O)=O)=C(Cl)C=C2Cl)C(=O)N1C(F)F2669.0Standard non polar33892256
Sulfentrazone,1TBDMS,isomer #1CC1=NN(C2=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C(Cl)C=C2Cl)C(=O)N1C(F)F2639.5Semi standard non polar33892256
Sulfentrazone,1TBDMS,isomer #1CC1=NN(C2=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C(Cl)C=C2Cl)C(=O)N1C(F)F2908.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfentrazone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufu-4192000000-f059ef33d7c30a209f192017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfentrazone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfentrazone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-001i-0009000000-8d7568182cef593a8bb12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-053r-0009000000-cd98c9d2ee300646e5002017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-0a4i-0239000000-d20b937954f74e3f74072017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-0002-1950000000-a411134ee1352c2a50972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-0002-1910000000-a1624ef5aeacc3fe33242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-0f92-3900000000-03514172b0ed695cef582017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-0ir0-9500000000-569f8543449a50b1fe9a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-03k9-9100000000-3ade0badd8da34535e722017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOFsplash10-0229-9000000000-5b631d384d3b3afb64302017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-000i-0009000000-6c47a58ba6b380300df22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-0a4i-0029000000-0117ed46b02f5d3e03ea2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-05i0-0792000000-4ec2faab3eaa121f3dce2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-08ms-0930000000-815f2ffdb90a41479aa22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-0bu9-0900000000-be06dfb81f0a3c22f0c92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-0a4r-1900000000-eb07ce65f9f46eaaaa8f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-0bvi-4900000000-1a97063d0a2641b43c5f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-004i-9400000000-d2d5e4a16ad97cf04c142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOFsplash10-004i-9100000000-55e44cf6d8101211706a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfentrazone 45V, Negative-QTOFsplash10-0a4i-0239000000-ecb6ce87deef410192f32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfentrazone 10V, Positive-QTOFsplash10-000i-0109000000-d5c31237a023e6f3fbab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfentrazone 20V, Positive-QTOFsplash10-0a4i-3596000000-9c291916764a89007efa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfentrazone 40V, Positive-QTOFsplash10-0aou-9700000000-a707b32ad868a7a9df332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfentrazone 10V, Negative-QTOFsplash10-001i-5009000000-a85338bf048b7cd6e52e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfentrazone 20V, Negative-QTOFsplash10-07f3-9217000000-34ca7311a8672a531ac52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfentrazone 40V, Negative-QTOFsplash10-00or-9200000000-b3954fec619733f71fc82016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDFDB013418
KNApSAcK IDNot Available
Chemspider ID77887
KEGG Compound IDC11125
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfentrazone
METLIN IDNot Available
PubChem Compound86369
PDB IDNot Available
ChEBI ID9339
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.. .