Standard Compound Records

Database Entry: cq_03732

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Hydroxyatrazine;4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine
Synonyms:Hydroxyatrazine;4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine;1,3,5-Triazin-2(1H)-one, 4-(ethylamino)-6-((1-methylethyl)amino)-;2-Hydroxyatrazine;2163-68-0;4-(Ethylamino)-6-((1-methylethyl)amino)-1,3,5-triazin-2(1H)-one;4-ETHYLAMINO-6-ISOPROPYLAMINO-S-TRIAZIN-2-OL;CCRIS 3556;G 34048;s-Triazin-2-ol, 4-(ethylamino)-6-(isopropylamino)- (7CI,8CI);4-ethylamino-6-(isopropylamino)-5H-1,3,5-triazin-2-one;4-ethylamino-6-(propan-2-ylamino)-5H-1,3,5-triazin-2-one;2-hydroxy-4-(ethylamino)-6-(isopropylamino)-s-triazine;hydroxydechloroatrazine
Molecular Weight:197.2376
Formula:C8H15N5O
CAS:2163-68-0
Isomeric SMILES:CCNC1=NC(=O)N=C(N1)NC(C)C
Canonical SMILES:CCNC1=NC(=O)N=C(N1)NC(C)C
InChI:InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
Experimental Water Solubility:5.9 mg/L [WARD,TM & WEBER,JB (1968)]
Predicted Water Solubility:1.33 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.09 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06552
PubChem SID:159785
PubChem CID:16553
ChemIDplus:002163680
CHEBI:18316
HMDB:
PDB Component ID:
MetaCyc ID:|HYDROXYATRAZINE|
UM-BBD ID:|c0161|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1251728,4,5,61115.3N_AN_AN_A
2C1261829,7,8,92223.5N_AN_AN_A
3C1271829,10,11,123223.5N_AN_AN_A
4C2281925,20,13,144431.5N_AN_AN_A
5C4231519,17,2066163.0N_AN_AN_A
6C4241619,18,2177163.0N_AN_AN_A
7C4221417,18,1688157.0N_AN_AN_A
8C3292026,27,21,155538.4N_AN_AN_A
9N191123,24,11111N_AN_AN_AN_A
10N17923,221212N_AN_AN_AN_A
11N181024,221313N_AN_AN_AN_A
12N201228,23,299N_AN_AN_AN_A
13N211324,29,31010N_AN_AN_AN_A
14O168221414N_AN_AN_AN_A
15H4425N_AN_A1.001N_AN_AN_A
16H5425N_AN_A1.001N_AN_AN_A
17H6425N_AN_A1.001N_AN_AN_A
18H7526N_AN_A1.05N_AN_AN_A
19H8526N_AN_A1.05N_AN_AN_A
20H9526N_AN_A1.05N_AN_AN_A
21H10527N_AN_A1.05N_AN_AN_A
22H11527N_AN_A1.05N_AN_AN_A
23H12527N_AN_A1.05N_AN_AN_A
24H13628N_AN_A2.69N_AN_AN_A
25H14628N_AN_A2.69N_AN_AN_A
26H15729N_AN_A2.97N_AN_AN_A
27H1119N_AN_A2.0N_AN_AN_A
28H2220N_AN_A2.0N_AN_AN_A
29H3321N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:197.12766013
C13N14 Mass data:205.154498832
C12N15 Mass data:202.112834596
C13N15 Mass data:210.139673298

Miscellanea

Order_Status:DONE
Organism:aci; bja; bur; cvi; dar; esbi; map; pfo; reu; aau; bpm; bps; bte; fra; hwa; ko; msm; pen; rde; ret; rha; rme; asp62977; asp76114; bmel29459; ctet212717; cvio243365; ddes207559; hsp64091; meta; pflu205922; psyr223283; reut264198; rrub269796; rsol305; xaxo190486; xcam314565; bam; bbt; bra; bxe; mfa; mms; pmy; ppf; rxy; sen; sit; tme
Location:Fridge C UW Box 4 H5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: