ContaminantDB: Isoxaben

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (20)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:52 UTC

Update Date

2016-11-09 01:08:58 UTC

Accession Number

CHEM002828

Identification

Common Name

Isoxaben

Class

Small Molecule

Description

Isoxaben is an herbicide from the benzamide family intended for use in vineyards and tree nut orchards for the preemergence control of broadleaf weeds

Contaminant Sources

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

Contaminant Type

Amide
Amine
Ester
Ether
Herbicide
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,6-Dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)benzamide	ChEBI
N-(3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide	ChEBI

Chemical Formula

C₁₈H₂₄N₂O₄

Average Molecular Mass

332.394 g/mol

Monoisotopic Mass

332.174 g/mol

CAS Registry Number

82558-50-7

IUPAC Name

2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide

Traditional Name

isoxaben

SMILES

CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1

InChI Identifier

InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)

InChI Key

PMHURSZHKKJGBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
M-dimethoxybenzene
Benzamide
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Heteroaromatic compound
Isoxazole
Azole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzamides (CHEBI:63956 )
isoxazoles (CHEBI:63956 )
Amide herbicides (C18504 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

herbicide

Biological Roles

cellulose synthesis inhibitor

Chemical Roles

cellulose synthesis inhibitor

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	0.038 g/L	ALOGPS
logP	3.92	ALOGPS
logP	4.02	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.71 m³·mol⁻¹	ChemAxon
Polarizability	36.35 Å³	ChemAxon
Number of Rings	2	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	splash10-014i-3903000000-f16958022627a09df982	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-8da973dc1ca0cb36d990	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014i-0900000000-8b192ae9486a318d6b63	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0159-0908000000-c3a7f046b73dc7c3274b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-01c0-5900000000-f67cf219e8d240c4d4c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-01c0-3900000000-a2fb96dc79ba166e3dce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-0900000000-241f2b84a9325cfc9be7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0509000000-af1e638370b3d02e6c8b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00lr-0509000000-0c4fe01785e4d6eaa633	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-8b0770a8338519964b13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-fd05c1d80b417be62958	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-d60a903b46103308acd0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-fa08c834e78987f56e6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00yi-4900000000-e06991c103a97f428c76	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0avi-1900000000-8b78cad7d4a7ac387fe3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-001i-0009000000-3f46eefaffed0288ce5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001i-1539000000-18af2d2605e43b37714c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-06e9-5900000000-2ede399c0256244af9ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00e9-3900000000-e70396ec196b81804ebe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00yi-3900000000-cd4bc896b1e7dbc8753c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0907000000-468e8fcd8ad79ff9e818	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-1901000000-4539f5aa91478456b489	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-2900000000-7aa8f756557ba1f86993	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0319000000-cbf4088118bde459e07a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-1901000000-6d401b669f987f305876	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgr-3900000000-eb292ebd98b80ae577c5	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-2900000000-164b769a70e91da1db42	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum