ContaminantDB: Butralin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (14)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:38 UTC

Update Date

2016-11-09 01:09:08 UTC

Accession Number

CHEM003440

Identification

Common Name

Butralin

Class

Small Molecule

Description

Butralin is a dinitroaniline herbicide used as a plant growth regulator on flue-cured and air-cured tobacco. In studies using laboratory animals, butralin generally has been shown to be of low acute toxicity. It has been placed in Toxicity Category III for effects via the oral route of exposure and eye irritation, and Toxicity Category IV for the dermal and inhalation routes. The carcinogenicity classification for butralin has been not determined.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Herbicide
Lachrymator
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Sec-butyl-4-tert-butyl-2,6-dinitroaniline	MeSH

Chemical Formula

C₁₄H₂₁N₃O₄

Average Molecular Mass

295.334 g/mol

Monoisotopic Mass

295.153 g/mol

CAS Registry Number

33629-47-9

IUPAC Name

N-(butan-2-yl)-4-tert-butyl-2,6-dinitroaniline

Traditional Name

butralin

SMILES

CCC(C)NC1=C(C=C(C=C1N(=O)=O)C(C)(C)C)N(=O)=O

InChI Identifier

InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3

InChI Key

SPNQRCTZKIBOAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Dinitroanilines

Alternative Parents

Substituents

Dinitroaniline
Nitrobenzene
Phenylpropane
Nitroaromatic compound
Phenylalkylamine
Secondary aliphatic/aromatic amine
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Amine
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:81847 )
Pesticides (C18582 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.82	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.26 m³·mol⁻¹	ChemAxon
Polarizability	30.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2190000000-c3d57ded44d5013715af	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014l-4900000000-d8f299e40a5b32f143fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-05mn-3900000000-5679cb2991663b5d040e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-1910000000-3d3933acc44468ff5c53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-006t-1970000000-faa3ff61ae39de0e2787	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-71359f10f6a1a49714f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-971c741df80d5cb241dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-76a3795243def56139d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-2090000000-e6bf38c6e1bf4f125878	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9020000000-0f09645d24ee1fad6967	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-43a0b48f6ed2f6d8fede	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1090000000-43c179392c86a19ec07f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9060000000-febb4d4acf803459b354	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-2690000000-e6993b6864e221f568b7	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0249470

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

33600

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18582

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Butralin (CHEM003440)

Structure for CHEM003440: Butralin