Standard Compound Records

Database Entry: cq_03740

2D-Structure

3D-Structure

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Basic Information

Name:Deisopropyldeethylatrazine
Synonyms:Deisopropyldeethylatrazine;1,3,5-Triazine-2,4-diamine, 6-chloro-;2,4-Diamino-6-chloro-1,3,5-triazine;2-CHLORO-4,6-DIAMINO-S-TRIAZINE;2-Chloro-4,6-diamino-1,3,5-triazine;2-Chloro-4,6-diaminotriazine;3397-62-4;AI3-50982;EINECS 222-260-6;ENT 50982;G 28273;NSC 7965;s-Triazine, 2,4-diamino-6-chloro- (8CI);6-chloro-1,3,5-triazine-2,4-diamine;Desdiethyl simazine;Desdiisopropyl propazine;Desethyldesisopropyl atrazine
Molecular Weight:145.55036
Formula:C3H4ClN5
CAS:3397-62-4
Isomeric SMILES:C1(=NC(=NC(=N1)Cl)N)N
Canonical SMILES:C1(=NC(=NC(=N1)Cl)N)N
InChI:InChI=1/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
Experimental Water Solubility:600 mg/L [BEILSTEIN]
Predicted Water Solubility:11.56 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.32 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06560
PubChem SID:161814
PubChem CID:18831
ChemIDplus:003397624
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0170|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C41279,8,622182.0N_AN_AN_A
2C413710,8,732182.0N_AN_AN_A
3C41166,7,511167.0N_AN_AN_A
4N9512,1,255N_AN_AN_AN_A
5N10513,3,465N_AN_AN_AN_A
6N8412,1399N_AN_AN_AN_A
7N6312,1177N_AN_AN_AN_A
8N7313,1187N_AN_AN_AN_A
9Cl521144N_AN_AN_AN_A
10H119N_AN_A6.59N_AN_AN_A
11H219N_AN_A6.59N_AN_AN_A
12H3110N_AN_A6.59N_AN_AN_A
13H4110N_AN_A6.59N_AN_AN_A

Mass Spectra related

C12N14 Mass data:145.015522864
C13N14 Mass data:148.025587378
C12N15 Mass data:150.00069733
C13N15 Mass data:153.010761844

Miscellanea

Order_Status:DONE
Organism:map; fal; ko
Location:Fridge C UW Box 4 H3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: