CHEBI:83569 - pendimethalin

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ChEBI Name pendimethalin
ChEBI ID CHEBI:83569
Definition A member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Jens Wiebensohn
Secondary ChEBI IDs CHEBI:7958
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Formula C13H19N3O4
Net Charge 0
Average Mass 281.30770
Monoisotopic Mass 281.138
InChI InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
InChIKey CHIFOSRWCNZCFN-UHFFFAOYSA-N
SMILES CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O
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): agrochemical
An agrochemical is a substance that is used in agriculture or horticulture.
herbicide
A substance used to destroy plant pests.
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ChEBI Ontology
Outgoing pendimethalin (CHEBI:83569) has role agrochemical (CHEBI:33286)
pendimethalin (CHEBI:83569) has role environmental contaminant (CHEBI:78298)
pendimethalin (CHEBI:83569) has role herbicide (CHEBI:24527)
pendimethalin (CHEBI:83569) is a C-nitro compound (CHEBI:35716)
pendimethalin (CHEBI:83569) is a secondary amino compound (CHEBI:50995)
pendimethalin (CHEBI:83569) is a substituted aniline (CHEBI:48975)
IUPAC Name
3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline
Synonyms Sources
3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline ChemIDplus
N-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidine NIST Chemistry WebBook
N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline ChemIDplus
N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamine ChemIDplus
N-(3-Pentyl)-3,4-dimethyl-2,6-dinitroaniline ChemIDplus
pendiméthaline ChemIDplus
Penoxalin ChemIDplus
Penoxaline ChemIDplus
Penoxyn ChemIDplus
Phenoxalin ChemIDplus
Manual Xrefs Databases
511 PPDB
C11019 KEGG COMPOUND
pendimethalin Alan Wood's Pesticides
Pendimethalin Wikipedia
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Registry Numbers Types Sources
2157711 Reaxys Registry Number Reaxys
40487-42-1 CAS Registry Number ChemIDplus
40487-42-1 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
22983723 PubMed citation Europe PMC
23646829 PubMed citation Europe PMC
24007481 PubMed citation Europe PMC
24183287 PubMed citation Europe PMC
24240661 PubMed citation Europe PMC
24293324 PubMed citation Europe PMC
24587520 PubMed citation Europe PMC
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Last Modified
14 January 2015