CHEBI:27496 - simazine

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ChEBI Name simazine
ChEBI ID CHEBI:27496
Definition A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:9146, CHEBI:26679
Supplier Information ChemicalBook:CB3291467, eMolecules:501392, ZINC000000121575
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Formula C7H12ClN5
Net Charge 0
Average Mass 201.65658
Monoisotopic Mass 201.07812
InChI 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)
InChIKey ODCWYMIRDDJXKW-UHFFFAOYSA-N
SMILES CCNc1nc(Cl)nc(NCC)n1
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application(s): herbicide
A substance used to destroy plant pests.
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ChEBI Ontology
Outgoing simazine (CHEBI:27496) has role environmental contaminant (CHEBI:78298)
simazine (CHEBI:27496) has role herbicide (CHEBI:24527)
simazine (CHEBI:27496) has role xenobiotic (CHEBI:35703)
simazine (CHEBI:27496) is a chloro-1,3,5-triazine (CHEBI:38168)
simazine (CHEBI:27496) is a diamino-1,3,5-triazine (CHEBI:38170)
IUPAC Name
6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine
Synonyms Sources
2,4-bis(ethylamino)-6-chloro-1,3,5-triazine NIST Chemistry WebBook
2,4-bis(ethylamino)-6-chloro-s-triazine ChemIDplus
2-chloro-4,6-bis(ethylamino)-1,3,5-triazine NIST Chemistry WebBook
2-chloro-4,6-bis(ethylamino)-s-triazine ChemIDplus
6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine NIST Chemistry WebBook
6-chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine ChemIDplus
Gesatop ChemIDplus
Princep ChemIDplus
Simanex ChemIDplus
Simazine KEGG COMPOUND
Manual Xrefs Databases
592 PPDB
c0254 UM-BBD
C11172 KEGG COMPOUND
CPD-9355 MetaCyc
LSM-19997 LINCS
simazine Alan Wood's Pesticides
Simazine Wikipedia
View more database links
Registry Numbers Types Sources
10895 Reaxys Registry Number Reaxys
122-34-9 CAS Registry Number KEGG COMPOUND
122-34-9 CAS Registry Number ChemIDplus
122-34-9 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations
Last Modified
25 February 2016
General Comment
2014-10-29 Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag