Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:42:05 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259211
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrifluralin
DescriptionTrifluralin belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group. Based on a literature review a significant number of articles have been published on Trifluralin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trifluralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trifluralin 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
Synonyms
ValueSource
2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamineChEBI
alpha,alpha,alpha-Trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidineChEBI
2,6-Dinitro-N,N-dipropyl-4-trifluoromethylanilineKegg
a,a,a-Trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidineGenerator
Α,α,α-trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidineGenerator
TreflanMeSH
Chemical FormulaC13H16F3N3O4
Average Molecular Weight335.279
Monoisotopic Molecular Weight335.10929063
IUPAC Name2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
Traditional Nametristar
CAS Registry NumberNot Available
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
InChI Identifier
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChI KeyZSDSQXJSNMTJDA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentDinitroanilines
Alternative Parents
Substituents
  • Dinitroaniline
  • Trifluoromethylbenzene
  • Nitrobenzene
  • Nitroaromatic compound
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • C-nitro compound
  • Tertiary amine
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organofluoride
  • Organopnictogen compound
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 ID5368
KEGG Compound IDC14343
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrifluralin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID35027
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1310531
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 ]