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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:33:14 UTC
Update Date2021-09-26 22:58:29 UTC
HMDB IDHMDB0248288
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmetryn
DescriptionAmetryn, also known as ametrex or evik, belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group. Based on a literature review a significant number of articles have been published on Ametryn. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ametryn is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ametryn 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-(Methylthio)-4-(ethylamino)-6-(isopropylamino)-S-triazineChEBI
2-Ethylamino-4-isopropylamino-6-methylmercapto-S-triazineChEBI
2-Methylthio-4-ethylamino-6-isopropylamino-S-triazineChEBI
AmetrexChEBI
AmetryneChEBI
EvikChEBI
GesapaxChEBI
N-Ethyl-6-(methylsulfanyl)-n'-(propan-2-yl)-1,3,5-triazine-2,4-diamineChEBI
N-Ethyl-n'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamineChEBI
N-Ethyl-n'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazineChEBI
N-Ethyl-n'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamineChEBI
N(2)-Ethyl-6-(methylsulfanyl)-N(4)-(propan-2-yl)-1,3,5-triazine-2,4-diamineChEBI
N-Ethyl-6-(methylsulphanyl)-n'-(propan-2-yl)-1,3,5-triazine-2,4-diamineGenerator
N(2)-Ethyl-6-(methylsulphanyl)-N(4)-(propan-2-yl)-1,3,5-triazine-2,4-diamineGenerator
N-(1-Methylethyl)-n'-ethyl-6-(methylthio)-S-triazine-2,4-diamineHMDB
Ametryne, 14C-labeledHMDB
Chemical FormulaC9H17N5S
Average Molecular Weight227.33
Monoisotopic Molecular Weight227.120466259
IUPAC NameN2-ethyl-6-(methylsulfanyl)-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine
Traditional Nameametrine
CAS Registry NumberNot Available
SMILES
CCNC1=NC(NC(C)C)=NC(SC)=N1
InChI Identifier
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
InChI KeyRQVYBGPQFYCBGX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentMethylthio-s-triazines
Alternative Parents
Substituents
  • Methylthio-s-triazine
  • 2,4-diamine-s-triazine
  • Alkyl-2-thio-s-triazine
  • Aryl thioether
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Secondary aliphatic/aromatic amine
  • Alkylarylthioether
  • N-aliphatic s-triazine
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 ID12705
KEGG Compound IDC18700
BioCyc IDCPD-9343
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13263
PDB IDNot Available
ChEBI ID22472
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. 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 ]