ContaminantDB: Propazine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (11)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:54 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002869

Identification

Common Name

Propazine

Class

Small Molecule

Description

Propazine is an herbicide used for control of broadleaf weeds and annual grasses in sweet sorghum. It is applied as a spray at the time of planting or immediately following planting, but prior to weed or sorghum emergence. It is also used as a postemergence selective herbicide on carrots, celery and fennel. Propazine is classified as a slightly toxic compound in EPA toxicity class III and as a General Use Pesticide.

Contaminant Sources

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

Contaminant Type

Amine
Herbicide
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Bis(isopropylamino)-6-chloro-S-triazine	ChEBI
2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine	ChEBI
2-Chloro-4,6-bis(isopropylamino)-S-triazine	ChEBI
6-Chloro-N,n'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine	ChEBI
6-Chloro-N,n'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine	ChEBI
6-Chloro-N,n'-diisopropyl-1,3,5-triazine-2,4-diamine	ChEBI
6-Chloro-N,n'-diisopropyl-1,3,5-triazine-2,4-diyldiamine	ChEBI
Prozinex	ChEBI
Geigy 30,028	MeSH
Gesamil	MeSH

Chemical Formula

C₉H₁₆ClN₅

Average Molecular Mass

229.710 g/mol

Monoisotopic Mass

229.109 g/mol

CAS Registry Number

139-40-2

IUPAC Name

6-chloro-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

Traditional Name

propazine

SMILES

CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1

InChI Identifier

InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)

InChI Key

WJNRPILHGGKWCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-triazine-2,4-diamines

Alternative Parents

Substituents

2,4-diamine-s-triazine
Chloro-s-triazine
Halo-s-triazine
Secondary aliphatic/aromatic amine
N-aliphatic s-triazine
Aryl chloride
Aryl halide
1,3,5-triazine
Heteroaromatic compound
Azacycle
Secondary amine
Amine
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:38067 )
chloro-1,3,5-triazine (CHEBI:38067 )
Triazine herbicides (C14312 )

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

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	0.024 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.61	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	3.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.73 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	66.63 m³·mol⁻¹	ChemAxon
Polarizability	24.31 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	splash10-000f-7960000000-15b40209e17f2cb1d413	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0090000000-406575375c1c49c5f231	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0190000000-c72d89f316ff05e30db1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001r-0590000000-7564e0c1ffa67e09d5d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000b-0910000000-9daa8d32170294d924be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0f92-4900000000-b8b0319a0f1d857e341b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0f92-4900000000-63ed0109677cfb748bfe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0fvj-9700000000-2ab537a919e8b16669bc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0002-2900000000-a96f750a8069e60b2ba1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0019-0940000000-5f323727ff96eaa532bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000b-0900000000-f41962ce9bdc08135ecc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0f92-4900000000-9011e4724680632bbbb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000b-0910000000-ff14bad4592e43a717ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0900000000-628a83848f991a57333a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-1900000000-cd2b70066ab6f2839e7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0090000000-0e44d194c7e17502d87b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001r-0590000000-43b4615da752a40b25d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0190000000-69b820f8dd7d3925e451	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0190000000-12cfd25d431cedeb2e69	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001a-0940000000-ecaad8179a7409707735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0490000000-bcce8106a32a4751c6da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0910000000-69561ad1bdcbc7168064	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03du-8900000000-ebb6900465d8902bd9ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-2940000000-b202eda5948c7de94699	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-6590000000-f1bd10e2a9006dbe8833	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-5900000000-c65e78c5ccf157cea7e1	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0cfu-9550000000-599628a4f3b9ccd999bc	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

HMDB0256821

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

4768

ChEBI ID

38067

PubChem Compound ID

Not Available

Kegg Compound ID

C14312

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16986790

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23875679

Propazine (CHEM002869)

Structure for CHEM002869: Propazine