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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:12:31 UTC
Update Date2021-10-01 21:46:38 UTC
HMDB IDHMDB0252328
Secondary Accession NumbersNone
Metabolite Identification
Common NameFludioxonil
DescriptionFludioxonil belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on Fludioxonil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fludioxonil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fludioxonil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H6F2N2O2
Average Molecular Weight248.185
Monoisotopic Molecular Weight248.039733856
IUPAC Name4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
Traditional Namefludioxonil
CAS Registry NumberNot Available
SMILES
FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N
InChI Identifier
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
InChI KeyMUJOIMFVNIBMKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl fluoride
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID77916
KEGG Compound IDC18462
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFludioxonil
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID81763
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1384861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

General function:
Not Available
Specific function:
Mitogen-activated protein kinase involved in a signal transduction pathway that is activated by changes in the osmolarity of the extracellular environment. Controls osmotic regulation of transcription of target genes. Also involved in response UV radiations and mediates the sensitivity to fludioxonil, an agricultural fungicide.
Gene Name:
HOG1
Uniprot ID:
P0CP68
Molecular weight:
41212.99
General function:
Not Available
Specific function:
Mitogen-activated protein kinase involved in a signal transduction pathway that is activated by changes in the osmolarity of the extracellular environment. Controls osmotic regulation of transcription of target genes. Also involved in response UV radiations and mediates the sensitivity to fludioxonil, an agricultural fungicide (By similarity).
Gene Name:
HOG1
Uniprot ID:
P0CP69
Molecular weight:
41212.99