Deisopropylatrazine

Details

• Internal ID: 433acbc7-d818-4f8c-826f-27d66c9ec222
• Taxonomy: Organoheterocyclic compounds > Triazines > Aminotriazines > 1,3,5-triazine-2,4-diamines
• IUPAC Name: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
• SMILES (Canonical): CCNC1=NC(=NC(=N1)N)Cl
• SMILES (Isomeric): CCNC1=NC(=NC(=N1)N)Cl
• InChI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
• InChI Key: IVENSCMCQBJAKW-UHFFFAOYSA-N
• Popularity: 490 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈ClN₅
• Molecular Weight: 173.60 g/mol
• Exact Mass: 173.0468230 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Atrazine-desisopropyl
• 1007-28-9
• Desisopropyl Atrazine
• 6-Deisopropylatrazine
• deethylsimazine
• desisopropylatrazine
• Desethylsimazine
• 6-Chloro-N2-ethyl-1,3,5-triazine-2,4-diamine
• s-Triazine, 2-amino-4-chloro-6-(ethylamino)-
• G 28279
• 2-Amino-4-chloro-6-ethylamino-s-triazine
• 2-Chloro-4-amino-6-ethylamino-s-triazine
• 2-amino-4-chloro-6-(ethylamino)-s-triazine
• 6-Chloro-N-ethyl-1,3,5-triazine-2,4-diamine
• 1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-
• G-28279
• 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
• Amino-2-chloro-6-ethylamino-s-triazine
• E8EGZ3S34H
• 2-Choro-6-ethylamino-4-amino-s-triazine
• DTXSID0037495
• CHEBI:27399
• NSC-13909
• Atrazine Desisopropyl 100 microg/mL in Methanol
• Atrazine-desisopropyl 10 microg/mL in Acetonitrile
• Atrazine-desisopropyl 100 microg/mL in Acetonitrile
• Caswell No. 033F
• 2-CEAT
• NSC 13909
• Atrazin-desisopropyl
• CCRIS 3557
• Atrazine-desisopropyl D5 (ethylamino D5)
• UNII-E8EGZ3S34H
• Desethyl simazine
• F 703
• atrazine TP1
• Atrazine-desisopropyl D5 (ethylamino D5) 100 microg/mL in Acetone
• Simazine, desethyl
• Atrazine deisopropyl
• CEAT
• Detbutyl-terbutylazine
• Atrazine, desisopropyl
• 6-deisopropyl atrazine
• starbld0009527
• 2-chloro-4-(ethylamino)-6-amino-s-triazine
• Deisopropylatrazine (DIA)
• DEISOPROPYL ATRAZINE
• SCHEMBL1425806
• CHEMBL1895845
• DTXCID8017495
• IVENSCMCQBJAKW-UHFFFAOYSA-N
• Desisopropylatrazine-d5(ethyl-d5)
• NSC13909
• Tox21_300753
• AKOS006228875
• NCGC00163766-01
• NCGC00163766-02
• NCGC00163766-03
• NCGC00163766-04
• NCGC00254658-01
• Atrazine-desisopropyl, analytical standard
• 2-chloro-4-ethylamino-6-amino-s-triazine
• CAS-1007-28-9
• CS-0439692
• F-703
• FT-0666031
• C06556
• 1,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-
• J-000205
• Q22330219
• 3-AMINO-3-(3,5-DICHLORO-PHENYL)-PROPIONICACID
• Atrazine-desisopropyl, PESTANAL(R), analytical standard
• 1,3,5-TRIAZINE-2,4-DIAMINE, 6-CHLORO-N2-ETHYL-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9479	94.79%
Caco-2	+	0.5690	56.90%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.6917	69.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9751	97.51%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.7862	78.62%
CYP3A4 substrate	-	0.6203	62.03%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.9061	90.61%
CYP3A4 inhibition	-	0.9541	95.41%
CYP2C9 inhibition	-	0.9532	95.32%
CYP2C19 inhibition	-	0.7316	73.16%
CYP2D6 inhibition	-	0.8438	84.38%
CYP1A2 inhibition	+	0.7568	75.68%
CYP2C8 inhibition	-	0.8188	81.88%
CYP inhibitory promiscuity	-	0.8776	87.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Warning	0.4510	45.10%
Eye corrosion	-	0.9701	97.01%
Eye irritation	+	0.7874	78.74%
Skin irritation	-	0.6948	69.48%
Skin corrosion	-	0.9149	91.49%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8154	81.54%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.6177	61.77%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.8990	89.90%
Acute Oral Toxicity (c)	III	0.5731	57.31%
Estrogen receptor binding	-	0.8607	86.07%
Androgen receptor binding	-	0.8857	88.57%
Thyroid receptor binding	-	0.5918	59.18%
Glucocorticoid receptor binding	-	0.7817	78.17%
Aromatase binding	-	0.5514	55.14%
PPAR gamma	-	0.9281	92.81%
Honey bee toxicity	-	0.9924	99.24%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.8240	82.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.91%	90.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.39%	93.10%
CHEMBL226	P30542	Adenosine A1 receptor	89.17%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	87.84%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.45%	85.30%
CHEMBL2916	O14746	Telomerase reverse transcriptase	82.73%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.52%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13878
• LOTUS: LTS0068284
• wikiData: Q22330219