CAS 40487-42-1|way up|Pendimethalin|3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline|Pendimethalin|二甲戊乐灵溶液|Pendimethalin solution|二甲戊乐灵|Phenoxalin|N-(1-Ethylpropyl)-2,6-dinitro-3,4-xylid...

C₁₃H₁₉N₃O₄

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

CHIFOSRWCNZCFN-UHFFFAOYSA-N

CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC

CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-]

LogD (pH = 7.4)

4.82

LogD (pH = 5.5)

4.82

Log P

4.82

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

10.52

Polar Surface Area

98.31

Polarizability

28.38

Molar Refractivity

77.19

LOG S

-4.93

IUPAC Traditional name

PendimethalinPendimethalin二甲戊乐灵溶液Pendimethalin solution二甲戊乐灵PhenoxalinN-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidineMost MicroN-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitro-benzenamineStompAccotabPendimax3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)anilineProwlHerbadoxAcumenPenoxalinPhenoxalin3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)anilinependimethalinN-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroanilinependimethalineN-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamineN-(3-Pentyl)-3,4-dimethyl-2,6-dinitroanilineN-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidinePenoxalinePenoxyn

3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline

Unique Ingredient Identifier

PubMed Citation Links

MetaboLights Database

BRENDA Ligand Database

PESTANAL®, analytical standard

C13H19N3O4

100 ng/μL in methanol

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36191

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

45892

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

P221900

Herbicide used to control the spread of weedgrass.

CHEBI:83569

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.

• Haith, D., et al.: Environ. Sci. Technol., 44, 6496 (2010)

• Jabran, K., et al.: Int. J. Agric. Biol., 12, 335 (2010)

• Rahaman, S., et al.: Environ. Ecol., 28, 1 (2010)

Names and Identifiers

IUPAC Traditional name

way up

Synonyms

IUPAC name

3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline

Registration numbers

Unique Ingredient Identifier

CAS Number

KEGG ID

PubChem CID

Wikipedia Title

Beilstein Number

MDL Number

EC Number

PubChem SID

PubMed Citation Links

24183287229837232468842324293324253982392364682924587520242406612514523824007481

CHEMBL

CHEMBL1256630

ACToR Database

40487-42-1155421-40-2

Pesticides Database

pendimethalin

CHEBI ID

CHEBI:7958CHEBI:83569

Reaxys Registry

2157711

MetaboLights Database

MTBLS1455MTBLS2878

BKMS React Database

125599

SureChEMBL Database

SCHEMBL21821

BRENDA Ligand Database

BRENDA Database

PPDB Database

CompTox Database

Molecule Details

36191

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

45892

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

TRC

P221900

Herbicide used to control the spread of weedgrass.

ChEBI

CHEBI:83569

References

PubChem Literature

From Data Sources

• Haith, D., et al.: Environ. Sci. Technol., 44, 6496 (2010)

• Jabran, K., et al.: Int. J. Agric. Biol., 12, 335 (2010)

• Rahaman, S., et al.: Environ. Ecol., 28, 1 (2010)

Bioactivity

PubChem BioAssay

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

German water hazard class

GHS Pictograms

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

European Hazard Symbols

Irritant (Xi)

Nature polluting (N)

Toxic (T)

Flammable (F)

GHS Precautionary statements

P273-P280-P501

P210-P260-P280-P301+P310-P311

Hazard Class

Packing Group

GHS Signal Word

Warning

Danger

Risk Statements

43-50/53

11-23/24/25-39/23/24/25

RTECS

BX5470000

GHS Hazard statements

H317-H410

H225-H301-H311-H331-H370

RID/ADR

UN 3077 9/PG 3

UN 1230 3/PG 2

Safety Statements

24-29-37-60-61

7-16-36/37-45

Storage Temperature

2-8°C

Storage Condition

Refrigerator

Personal Protective Equipment

Empirical Formula (Hill Notation)

Certificate of Analysis

Molecule

ID:128847