ContaminantDB: Propyzamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (10)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:45 UTC

Update Date

2016-11-09 01:09:09 UTC

Accession Number

CHEM003490

Identification

Common Name

Propyzamide

Class

Small Molecule

Description

Propyzamide is a residual herbicide for use in a wide range of crops to control annual and perennial grasses and some broad-leaved weeds. It is selective and systemically absorbed by roots and translocated into the plant.

Contaminant Sources

Clean Air Act Chemicals
EPA Endocrine Screening
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Herbicide
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dichloro-N-(1,1-dimethyl-2-propyn-1-yl)benzamide	ChEBI
3,5-Dichloro-N-(1,1-dimethylprop-2-ynyl)benzamide	ChEBI
Cohort	ChEBI
Kerb	ChEBI
Kerb flo	ChEBI
Pronamide	ChEBI
Rustler	ChEBI
3,5-Dichloro-N-(1,1-dimethyl-2-propynyl)benzamide	Kegg
N-(1,1-Dimethylpropynyl)-3,5-dichlorobenzamide	MeSH
Propisamide	MeSH
Propizamide	MeSH

Chemical Formula

C₁₂H₁₁Cl₂NO

Average Molecular Mass

256.128 g/mol

Monoisotopic Mass

255.022 g/mol

CAS Registry Number

23950-58-5

IUPAC Name

3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide

Traditional Name

pronamide

SMILES

CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C

InChI Identifier

InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

InChI Key

PHNUZKMIPFFYSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

3-halobenzoic acids and derivatives

Alternative Parents

Substituents

3-halobenzoic acid or derivatives
Benzamide
Benzoyl
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxamide group
Secondary carboxylic acid amide
Acetylide
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organohalogen compound (CHEBI:34935 )
carbonyl compound (CHEBI:34935 )
Amide herbicides (C14333 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Actin Filament
Cytoskeleton
Endoplasmic reticulum
Extracellular
Kinetochore
Membrane
Microtubule
Nucleolus
Plasma Membrane
Tubulin

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Cell cycle	Not Available	map04110

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	0.009 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.18	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.28 m³·mol⁻¹	ChemAxon
Polarizability	25.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-00di-5910000000-148675d7096324f53546	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, Negative	splash10-0007-0920000000-d1d839a4d798d04770f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0790000000-ddade37221ffaa1a5647	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0007-0900000000-2c2af7328b3445f38151	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0002-0900000000-47afe5212e9da547fdf8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-89b0d1898160f507dbb8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0007-0920000000-1e580df2b67060ed8d3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0790000000-f1a2ace684e8188b51df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-0900000000-9f7ad973bb43ea43dfc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0006-0930000000-754352da228ac45b0d25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0fb9-0090000000-745d968007272a2c1b33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-0490000000-4c09f32b86fd26d1bffa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-03xr-9100000000-f20540755d286c15646c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-03xr-9300000000-01fb853000af66fa3b92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-052r-0940000000-b0f525611cd05acfb9bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0002-0900000000-b382d0b389bb2e3f2747	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0079-0920000000-f1b85c9250e5e3e7cc94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0980000000-d9a8f03a17d6d9845624	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-737cc37592f9a061a521	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0fb9-0090000000-19e35a6a07da76ad2096	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-db8a13a0b6e328d9b0bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apr-3390000000-a16b8d693edf568a9e93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr2-9810000000-1d62e22469e738b2dfe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-0367415de51cc22a264b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0490000000-bc47f64300234ea11311	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-7900000000-7f7c1b1a5c3883fd0ccd	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00fs-6940000000-1ac13bdfb460d9dfc8ac	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

LD50 (oral, male rat) = 8350 mg/kg bw LD50 (oral, female rat) = 5620 mg/kg bw

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

Propyzamide is pratically non-toxic to mammals on an acute oral exposure basis., however a 2-generation reproduction study in rats found that propyzamide caused effects on both adult and offspring body size.

Symptoms

Propyzamide causes local irritation when applied to the skin.

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0256847

FooDB ID