ChemFOnt: Showing chemical card for Atrazine (CFc000022682)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:15:06 UTC

Chemfont ID

CFc000022682

Molecule Identification

Common Name

Atrazine

Definition

4637

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine	ChEBI
2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine	ChEBI
2-Chloro-4-ethylamino-6-isopropylamino-S-triazine	ChEBI
2-CHLORO-4-isopropylamino-6-ethylamino-1,3,5-triazine	ChEBI
2-Ethylamino-4-isopropylamino-6-chloro-S-triazine	ChEBI
6-Chloro-N-ethyl-n'-(1-methylethyl)-1,3,5-triazine-2,4-diamine	ChEBI
6-Chloro-N-ethyl-n'-isopropyl-1,3,5-triazine-2,4-diamine	ChEBI
1-Chloro-3-(ethylamino)-5-(isopropylamino)-2,4,6-triazine	HMDB
1-Chloro-3-(ethylamino)-5-(isopropylamino)-S-triazine	HMDB
2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin	HMDB
2-Chloro-4-(2-propylamino)-6-(ethylamino)-S-triazine	HMDB
2-Chloro-4-(ethylamino)-6-(isopropylamino)-S-triazine	HMDB
2-Chloro-4-ethylamineisopropylamine-S-triazine	HMDB
2-Chloro-4-isopropylamino-6-ethylamino -1,3,5-triazine	HMDB
6-Chloro-4-(ethylamino)-2-(isopropylamino)-S-triazine	HMDB
6-Chloro-N-ethyl-n'-(propan-2-yl)-1,3,5-triazine-2,4-diamine	HMDB
Aatram	HMDB
Aatrex	HMDB
Aatrex 4l	HMDB
Aatrex 4LC	HMDB
Aatrex 80W	HMDB
Aatrex nine-O	HMDB
Actinite PK	HMDB
Akticon	HMDB
Aktikon	HMDB
Aktikon PK	HMDB
Aktinit a	HMDB
Aktinit PK	HMDB
Argezin	HMDB
Atazinax	HMDB
Atraflow	HMDB
Atraflow plus	HMDB
Atranex	HMDB
Atrasine	HMDB
Atrataf	HMDB
Atratol	HMDB
Atratol a	HMDB
Atrazin	HMDB
Atrazine 4l	HMDB
Atrazine 80W	HMDB
Atred	HMDB
Atrex	HMDB
Attrex	HMDB
ATZ	HMDB
Azinotox 500	HMDB
Candex	HMDB
Cekuzina-T	HMDB
Chromozin	HMDB
Crisamina	HMDB
Crisatrina	HMDB
Crisazine	HMDB
Cyazin	HMDB
Farmco atrazine	HMDB
Farmozine	HMDB
Fenamin	HMDB
Fenamine	HMDB
Fenatrol	HMDB
Fogard	HMDB
Gesaprim	HMDB
Gesaprim 50	HMDB
Gesoprim	HMDB
Griffex	HMDB
Griffex 4l	HMDB
Herbatoxol	HMDB
Hungazin	HMDB
Hungazin PK	HMDB
Inakor	HMDB
Laddock	HMDB
Maizina	HMDB
Mebazine	HMDB
Oleogesaprim	HMDB
Pitezin	HMDB
Primatol	HMDB
Primatol a	HMDB
Primaze	HMDB
Primoleo	HMDB
Radazin	HMDB
Radazin T	HMDB
Radizin	HMDB
Radizine	HMDB
Strazine	HMDB
Triazine a 1294	HMDB
Vectal	HMDB
Vectal SC	HMDB
Weedex a	HMDB
Wonuk	HMDB
Zeaphos	HMDB
Zeapos	HMDB
Zeazin	HMDB
Zeazine	HMDB
Zeopos	HMDB
Gesamprim	HMDB

Chemical Formula

C₈H₁₄ClN₅

Average Molecular Weight

215.683

Monoisotopic Molecular Weight

215.09377318

IUPAC Name

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

Traditional Name

atrazine

CAS Registry Number

1912-24-9

SMILES

CCN=C1NC(NC(Cl)=N1)=NC(C)C

InChI Identifier

InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChI Key

MXWJVTOOROXGIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Chloro-s-triazines

Alternative Parents

Substituents

Chloro-s-triazine
Aryl halide
Aryl chloride
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:15930 )
chloro-1,3,5-triazine (CHEBI:15930 )
Triazine herbicides (C06551 )
<i>s</i>-triazine (ATRAZINE )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0041830)
Extracellular (HMDB: HMDB0041830)

Source

Exogenous

Exogenous (HMDB: HMDB0041830)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Herbicide (HMDB: HMDB0041830)

Environmental role

Environmental contaminant (HMDB: HMDB0041830)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	1.69	ALOGPS
logP	2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	3.2	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	62.22 m³·mol⁻¹	ChemAxon
Polarizability	22.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon