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
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Formula C7H12ClN5
Net Charge 0
Average Mass 201.65658
Monoisotopic Mass 201.078
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
10895 Beilstein Registry Number Beilstein
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 Types Sources
12791541 PubMed citation Europe PMC
14640584 PubMed citation Europe PMC
15149137 PubMed citation Europe PMC
19101008 PubMed citation Europe PMC
Last Modified
25 February 2016
General Comment
2014-10-29 Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag