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Deisopropylatrazine

Deisopropylatrazine structure

CAS No:
1007-28-9
Formula:
C5H8ClN5
Chemical Name:
Deisopropylatrazine
Synonyms:
1,3,5-Triazine-2,4-diamine,6-chloro-N2-ethyl-;s-Triazine,2-amino-4-chloro-6-(ethylamino)-;1,3,5-Triazine-2,4-diamine,6-chloro-N-ethyl-;6-Chloro-N2-ethyl-1,3,5-triazine-2,4-diamine;2-Chloro-4-amino-6-(ethylamino)-s-triazine;2-Chloro-4-ethylamino-6-amino-s-triazine;4-Amino-2-chloro-6-(ethylamino)-s-triazine;G 28279;2-Amino-4-chloro-6-(ethylamino)-s-triazine;Deisopropylatrazine;4-Amino-2-chloro-6-ethylamino-1,3,5-triazine;Deethylsimazine;Desisopropylatrazine;F 703;DIA;2-Chloro-4-ethylamino-6-amino-1,3,5-triazine;NSC 13909;Atrazine-desisopropyl;6-Amino-2-chloro-4-ethylamino-s-triazine;Desethylsimazine;F 703 (amine);6-Amino-2-chloro-4-ethylamino-1,3,5-triazine;6-Desisopropylatrazine
Categories:
Agrochemicals > Herbicides

Description

ChEBI: A diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6.

Deisopropylatrazine is a diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.

Deisopropylatrazine Basic Attributes

Molecular Weight：

173.6

Exact Mass：

173.60

EC Number：

200-659-6

UNII：

E8EGZ3S34H

NSC Number：

13909

DSSTox ID：

DTXSID0037495

HScode：

2933699090

Characteristics

PSA：

76.7

XLogP3：

-0.17

Density：

1.5089 (rough estimate)

Melting Point：

177-179 °C

Boiling Point：

237.97°C (rough estimate)

Flash Point：

11 °C

Refractive Index：

1.6110 (estimate)

Water Solubility：

0.00 M

Storage Conditions：

APPROX 4°C

Vapor Pressure：

1.56E-06mmHg at 25°C

Collision Cross Section：

132.85 Å² [M+H]+

Safety Information

Transport codes：

UN12303/PG2

wgk germany：

hazard class code：

20/22-36-39/23/24/25-23/24/25-11

safety instructions：

26-45-36/37-16-7

Marks：

Xn,T,F

Precautionary statement(s)：

P210-P260-P280-P301 + P310-P311

Hazard Statements：

H225-H301-H311-H331-H370

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P304+P312, P304+P340, P305+P351+P338, P312, P330, P337+P313, P391, and P501|Aggregated GHS information provided by 130 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

N-Desethylsimazine is a known human metabolite of Simazine.

MeSH Entry Terms：

2-CEAT

Deisopropylatrazine Use and Manufacturing

Uses

A metabolite of Atrazine (ATR) (A794600).

Use Classification：

Transformation products|Pesticides -> Herbicides -> Triazine herbicides -> Chlorotriazine herbicides -> Transformation products|Environmental transformation -> Pesticide transformation products (metabolite, successor)

Agrochemical：

Atrazine-desisopropyl is a known environmental transformation product of Atrazine, Sebuthylazine, and Simazine.|6-deisopropyl atrazine is a known environmental transformation product of Atrazine and Simazine.

Computed Properties

Molecular Weight:173.60
XLogP3:1.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:173.0468230
Monoisotopic Mass:173.0468230
Topological Polar Surface Area:76.7
Heavy Atom Count:11
Complexity:121
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes