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Hydroxysimazine

Hydroxysimazine structure

CAS No:
2599-11-3
Formula:
C7H13N5O
Chemical Name:
Hydroxysimazine
Synonyms:
1,3,5-Triazin-2(1H)-one,4,6-bis(ethylamino)-;s-Triazin-2-ol,4,6-bis(ethylamino)-;4,6-Bis(ethylamino)-1,3,5-triazin-2(1H)-one;Hydroxysimazine;4,6-Bis(ethylamino)-s-triazin-2-ol;2-Hydroxysimazine;G 30414;OEET;NSC 56447
Categories:
Analytical Chemistry > Standard

Description

ChEBI: A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine.

Simazine-2-hydroxy is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.

Hydroxysimazine Basic Attributes

Molecular Weight：

183.21

Exact Mass：

183.21

UNII：

2MHC1OXH2M

NSC Number：

56447

DSSTox ID：

DTXSID6062547

Characteristics

PSA：

77.9

XLogP3：

-0.3

Density：

1.2094 (rough estimate)

Melting Point：

407-409 °C (decomp)

Water Solubility：

27.48mg/L(2 ºC)

Collision Cross Section：

143.59 Å² [M-H]-

Safety Information

Transport codes：

UN12303/PG2

hazard class code：

11-23/24/25-39/23/24/25

safety instructions：

7-16-36/37-45

Marks：

F,T

Precautionary statement(s)：

P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, P501

Hazard Statements：

H302

Hydroxysimazine Use and Manufacturing

Manufacturing Info：

1,3,5-Triazin-2(1H)-one, 4,6-bis(ethylamino)-: ACTIVE

Use Classification：

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

Agrochemical：

Simazine-2-hydroxy is a known environmental transformation product of Simazine and Simeton.|2-hydroxy-4,6-bis(ethlyamino)-S-triazine is a known environmental transformation product of Simazine.

Computed Properties

Molecular Weight:183.21
XLogP3:-0.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:183.11201006
Monoisotopic Mass:183.11201006
Topological Polar Surface Area:77.9
Heavy Atom Count:13
Complexity:258
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes