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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:40:29 UTC
Update Date2021-09-26 23:15:05 UTC
HMDB IDHMDB0258294
Secondary Accession NumbersNone
Metabolite Identification
Common NameSimazine
DescriptionSimazine, also known as gesatop or princep, belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom. Based on a literature review a significant number of articles have been published on Simazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Simazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Simazine 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
2,4-Bis(ethylamino)-6-chloro-1,3,5-triazineChEBI
2,4-Bis(ethylamino)-6-chloro-S-triazineChEBI
2-Chloro-4,6-bis(ethylamino)-1,3,5-triazineChEBI
2-Chloro-4,6-bis(ethylamino)-S-triazineChEBI
6-Chloro-N,n'-diethyl-[1,3,5]triazin-2,4-diamineChEBI
6-Chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamineChEBI
GesatopChEBI
PrincepChEBI
SimanexChEBI
Herbazin-50MeSH
Herbazin 50MeSH
Herbazin50MeSH
Chemical FormulaC7H12ClN5
Average Molecular Weight201.657
Monoisotopic Molecular Weight201.078123116
IUPAC NameN-[6-chloro-4-(ethylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine
Traditional NameN-[4-chloro-6-(ethylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]ethanamine
CAS Registry NumberNot Available
SMILES
CCN=C1NC(Cl)=NC(N1)=NCC
InChI Identifier
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChI KeyODCWYMIRDDJXKW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentChloro-s-triazines
Alternative Parents
Substituents
  • Chloro-s-triazine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen 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 ID5027
KEGG Compound IDC11172
BioCyc IDCPD-9355
BiGG IDNot Available
Wikipedia LinkSimazine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27496
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 ]