Standard Compound Records

Database Entry: cq_03731

2D-Structure

3D-Structure

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Basic Information

Name:Atrazine
Synonyms:Atrazine;1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-;1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)- (9CI);1-Chloro-3-ethylamino-5-isopropylamino-2,4,6-triazine;1-Chloro-3-ethylamino-5-isopropylamino-s-triazine;11121-31-6;12040-45-8;12797-72-7;1912-24-9;2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin [German];2-Aethylamino-4-isopropylamino-6-chlor-1,3,5-triazin [German];2-Chloro-4-(2-propylamino)-6-ethylamino-s-triazine;2-Chloro-4-ethylamineisopropylamine-s-triazine;2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine;2-Chloro-4-ethylamino-6-isopropylamino-s-triazine;2-Ethylamino-4-isopropylamino-6-chloro-s-triazine;39400-72-1;6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine;6-Chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine;69771-31-9;93616-39-8;A 361;AI3-28244;ATRAZINE;Aatram;Aatram 20G;Aatrex;Aatrex 4L;Aatrex 80W;Aatrex nine-O;Actinite PK;Akticon;Aktikon;Aktikon PK;Aktinit A;Aktinit PK;Aneldazin;Argezin;Atazinax;Atranex;Atrasine;Atrataf;Atratol;Atratol A;Atrazin;Atrazine [ANSI:BSI:ISO];Atred;Atrex;Azoprim;BRN 0612020;CCRIS 1025;Candex;Caswell No. 063;Ceasin 50;Cekuzina-T;Chromozin;Crisatrina;Crisazine;Cyazin;EINECS 217-617-8;EPA Pesticide Chemical Code 080803;Farmco atrazine;Fenamin;Fenamine;Fenatrol;G 30027;Geigy 30,027;Gesaprim;Gesaprim 50;Gesaprin;Gesoprim;Griffex;HSDB 413;Herbatoxol;Hungazin;Hungazin (VAN);Hungazin PK;Inakor;NSC 163046;Oleogesaprim;Pitezin;Primatol;Primatol A;Primaze;Radazin;Radizin;Shell atrazine herbicide;Strazine;Triazine A 1294;Vectal;Vectal SC;Weedex A;Wonuk;Zeapos;Zeazin;Zeazine;Zeopos;s-Triazine, 2-chloro-4-(ethylamino)-6-(isopropylamino)-;s-Triazine, 2-chloro-4-ethylamino-6-isopropylamino-;6-chloro-N'-ethyl-N-isopropyl-1,3,5-triazine-2,4-diamine;6-chloro-N'-ethyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine;2-Chloro-4-(ethylamino)-6-(isopropylamino)triazine;Fermco atrazine;Gesaprim 500;Maizina;Oleogesaprim 200;Primitol A;Radizine;Zeapho
Molecular Weight:215.68326
Formula:C8H14ClN5
CAS:11121-31-6;12040-45-8;12797-72-7;1912-24-9;39400-72-1;69771-31-9;93616-39-8
Isomeric SMILES:CCNC1=NC(=NC(=N1)Cl)NC(C)C
Canonical SMILES:CCNC1=NC(=NC(=N1)Cl)NC(C)C
InChI:InChI=1/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)
Experimental Water Solubility:34.7 mg/L [WARD,TM & WEBER,JB (1968)]
Predicted Water Solubility:0.03 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.61 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.70 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06551
PubChem SID:159228
PubChem CID:2256
ChemIDplus:001912249
CHEBI:15930
HMDB:
PDB Component ID:|ATZ|
MetaCyc ID:|ATRAZINE|
UM-BBD ID:|c0002|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1241627,3,4,51115.1N_AN_AN_A
2C1251728,6,7,82223.3N_AN_AN_A
3C1261728,9,10,113223.3N_AN_AN_A
4C2271824,19,12,134437.8N_AN_AN_A
5C4221418,16,1977166.5N_AN_AN_A
6C4231518,17,2088164.0N_AN_AN_A
7C4211316,17,1566167.0N_AN_AN_A
8C3281925,26,20,145542.6N_AN_AN_A
9N181022,231414N_AN_AN_AN_A
10N16822,211212N_AN_AN_AN_A
11N17923,211313N_AN_AN_AN_A
12N191127,22,11010N_AN_AN_AN_A
13N201223,28,21111N_AN_AN_AN_A
14Cl1572199N_AN_AN_AN_A
15H3324N_AN_A1.001N_AN_AN_A
16H4324N_AN_A1.001N_AN_AN_A
17H5324N_AN_A1.001N_AN_AN_A
18H6425N_AN_A1.05N_AN_AN_A
19H7425N_AN_A1.05N_AN_AN_A
20H8425N_AN_A1.05N_AN_AN_A
21H9426N_AN_A1.05N_AN_AN_A
22H10426N_AN_A1.05N_AN_AN_A
23H11426N_AN_A1.05N_AN_AN_A
24H12527N_AN_A3.1N_AN_AN_A
25H13527N_AN_A3.1N_AN_AN_A
26H14628N_AN_A2.97N_AN_AN_A
27H1119N_AN_A7.33N_AN_AN_A
28H2220N_AN_A4.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:215.093773185
C13N14 Mass data:223.120611888
C12N15 Mass data:220.078947651
C13N15 Mass data:228.105786354

Miscellanea

Order_Status:DONE
Organism:bur; cvi; dar; map; fal; hwa; ko; rha; asp62977; asp76114; bjap224911; ctet212717; cvio243365; ddes207559; hsp64091; reut264198; xaxo190486; xcam314565; bbt; mfa
Location:Fridge C UW Box 4 H6
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: