ametryn (CHEBI:22472)

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CHEBI:22472 - ametryn

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ChEBI Name	ametryn

ChEBI ID	CHEBI:22472

Definition	A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	ChemicalBook:CB2684343, eMolecules:509516, ZINC000000085378

Download	Molfile XML SDF

more structures >>

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32 32 0 0 0 0 999 V2000

-0.9349 -1.9684 -0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.2874 -1.3746 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.5258 -0.0687 0.8885 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.4093 0.6456 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.0542 0.0356 -0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.8006 -1.2657 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.5239 -1.9775 -2.5921 S 0 0 0 0 0 0 0 0 0 0 0 0

0.6313 -2.0489 1.2749 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.5525 1.9489 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.4665 2.8257 0.4694 C 0 0 2 0 0 0 0 0 0 0 0 0

-0.9239 4.2384 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0

0.3521 2.8722 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0

1.9881 -1.7692 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0

2.8770 -2.5744 2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.1787 -3.0495 -3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0

0.3712 -2.7944 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.4077 2.3166 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1962 2.4690 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4276 4.2000 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.0615 4.9015 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6058 4.6786 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2207 3.5249 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7252 1.8800 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2669 3.2271 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1971 -0.7050 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0

2.2768 -2.0269 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0

3.9275 -2.4201 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6610 -3.6423 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0

2.7197 -2.2440 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4734 -3.5346 -4.0879 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2673 -2.4761 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9761 -3.8240 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0

6 7 1 0 0 0 0

1 6 4 0 0 0 0

1 2 4 0 0 0 0

6 5 4 0 0 0 0

5 4 4 0 0 0 0

4 3 4 0 0 0 0

3 2 4 0 0 0 0

8 2 1 0 0 0 0

9 4 1 0 0 0 0

10 9 1 0 0 0 0

11 10 1 0 0 0 0

12 10 1 0 0 0 0

13 8 1 0 0 0 0

14 13 1 0 0 0 0

15 7 1 0 0 0 0

8 16 1 0 0 0 0

9 17 1 0 0 0 0

10 18 1 0 0 0 0

11 19 1 0 0 0 0

11 20 1 0 0 0 0

11 21 1 0 0 0 0

12 22 1 0 0 0 0

12 23 1 0 0 0 0

12 24 1 0 0 0 0

13 25 1 0 0 0 0

13 26 1 0 0 0 0

14 27 1 0 0 0 0

14 28 1 0 0 0 0

14 29 1 0 0 0 0

15 30 1 0 0 0 0

15 31 1 0 0 0 0

15 32 1 0 0 0 0

M END): 19 ms

reading 32 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

32 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Formula

C9H17N5S

Net Charge

Average Mass

227.33098

Monoisotopic Mass

227.12047

InChI

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)

InChIKey

RQVYBGPQFYCBGX-UHFFFAOYSA-N

SMILES

CCNc1nc(NC(C)C)nc(SC)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 )

Application(s):	herbicide A substance used to destroy plant pests.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	ametryn (CHEBI:22472) has role environmental contaminant (CHEBI:78298) ametryn (CHEBI:22472) has role herbicide (CHEBI:24527) ametryn (CHEBI:22472) is a diamino-1,3,5-triazine (CHEBI:38170) ametryn (CHEBI:22472) is a methylthio-1,3,5-triazine (CHEBI:38174)

IUPAC Name

N²-ethyl-N⁴-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

Synonyms	Sources
2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine	NIST Chemistry WebBook
2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine	ChemIDplus
2-methylthio-4-ethylamino-6-isopropylamino-s-triazine	ChemIDplus
Ametrex	ChemIDplus
ametryn	UM-BBD
ametryne	ChemIDplus
Evik	ChemIDplus
Gesapax	ChemIDplus
N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine	IUPAC
N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine	NIST Chemistry WebBook
N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine	UM-BBD
N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	ChEBI
N²-ethyl-6-(methylsulfanyl)-N⁴-(propan-2-yl)-1,3,5-triazine-2,4-diamine	IUPAC

Manual Xrefs	Databases
27	PPDB
ametryn	Alan Wood's Pesticides
c0260	UM-BBD
C18700	KEGG COMPOUND
CPD-9343	MetaCyc
RYN	PDBeChem
View more database links

Registry Numbers	Types	Sources
613099	Reaxys Registry Number	Reaxys
834-12-8	CAS Registry Number	ChemIDplus
834-12-8	CAS Registry Number	NIST Chemistry WebBook

Citations

Navaratna D, Shu L, Jegatheesan V (2014)
Performance of a laboratory-scale membrane bioreactor consisting mixed liquor with aquatic worms under toxic conditions.
Bioresource technology 155, 41-49 [PubMed:24413480]
[show Abstract]

Pinnock Branford MV, de la Cruz E, Solano K, Ramírez O (2014)
Pesticide exposure on sloths (Bradypus variegatus and Choloepus hoffmanni) in an agricultural landscape of Northeastern Costa Rica.
Journal of environmental biology 35, 29-34 [PubMed:24579518]
[show Abstract]

Clemente Z, Grillo R, Jonsson M, Santos NZ, Feitosa LO, Lima R, Fraceto LF (2014)
Ecotoxicological evaluation of poly(epsilon-caprolactone) nanocapsules containing triazine herbicides.
Journal of nanoscience and nanotechnology 14, 4911-4917 [PubMed:24757962]
[show Abstract]

Sandoval-Carrasco CA, Ahuatzi-Chacón D, Galíndez-Mayer J, Ruiz-Ordaz N, Juárez-Ramírez C, Martínez-Jerónimo F (2013)
Biodegradation of a mixture of the herbicides ametryn, and 2,4-dichlorophenoxyacetic acid (2,4-D) in a compartmentalized biofilm reactor.
Bioresource technology 145, 33-36 [PubMed:23566464]
[show Abstract]

DeLorenzo ME, Danese LE, Baird TD (2013)
Influence of increasing temperature and salinity on herbicide toxicity in estuarine phytoplankton.
Environmental toxicology 28, 359-371 [PubMed:21626650]
[show Abstract]

Last Modified

05 March 2019

CHEBI:22472 - ametryn

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