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CHEBI:34976 - simetryn

ChEBI IDCHEBI:34976
ChEBI Namesimetryn
Stars
DefinitionA diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6.
Last Modified13 May 2014
DownloadsMolfile
FormulaC8H15N5S
Net Charge0
Average Mass213.310
Monoisotopic Mass213.10482
SMILESCCNc1nc(NCC)nc(SC)n1
InChIInChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
InChIKeyMGLWZSOBALDPEK-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
herbicide  A substance used to destroy plant pests.
ChEBI Ontology
Outgoing Relation(s)
simetryn (CHEBI:34976) has role herbicide (CHEBI:24527)
simetryn (CHEBI:34976) is a diamino-1,3,5-triazine (CHEBI:38170)
simetryn (CHEBI:34976) is a methylthio-1,3,5-triazine (CHEBI:38174)
IUPAC Name 
N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
Synonyms  Source
SimetrynKEGG COMPOUND
2,4-Di(ethylamino)-6-methylthio-1,3,5-triazineKEGG COMPOUND
N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamineNIST Chemistry WebBook
2-methylthio-4,6-bis(ethylamino)-1,3,5-triazineNIST Chemistry WebBook
2,4-bis(ethylamino)-6-(methylthio)-s-triazineChemIDplus
N2,N4-diethyl-6-methylthio-1,3,5-triazine-2,4-diamineChemIDplus
Manual XrefsDatabases
C14457KEGG COMPOUND
1295PPDB
Registry NumbersSources
Reaxys:11728Reaxys
CAS:1014-70-6KEGG COMPOUND
CAS:1014-70-6NIST Chemistry WebBook
CAS:1014-70-6ChemIDplus
Citations