Standard Compound Records

Database Entry: cq_04838

2D-Structure

3D-Structure

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Basic Information

Name:Miconazole nitrate
Synonyms:Miconazole nitrate;(+-)-Miconazole nitrate;1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole mononitrate;1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-, mononitrate;22832-87-7;22916-47-8;75319-48-1;Aflorix;Albistat;Andergin;Brentan;Conofite;Crimak;Daktarin;Daktarin talc;Deralbine;Dermonistat;EINECS 245-256-6;Epi-Monistat;Florid;Gyno-Daktar;Gyno-Daktarin;Gyno-Monistat;Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-, mononitrate;Lotrimin AF Jock-Itch Powder Aerosol;Lotrimin AF Powder;Lotrimin AF Powder Aerosol;Lotrimin AF Spray Liquid;Mezolitan;Micatin;Miconal Ecobi;Miconazole nitrate [USAN:JAN];Micotef;Monistat 3 Combination Pack;Monistat Cream & Suppositories;Monistat-Derm;NSC 169434;R 14,889;R 14889;Zeasorb-AF;1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole, nitric acid;HMDB01108;
Molecular Weight:479.1414
Formula:C18H15Cl4N3O4
CAS:22832-87-7;22916-47-8;75319-48-1
Isomeric SMILES:C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]
Canonical SMILES:C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]
InChI:InChI=1/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)/t18-;/m0./s1
Experimental Water Solubility:
Predicted Water Solubility:0.0111 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.25 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08070
PubChem SID:210676
PubChem CID:68553
ChemIDplus:022832877
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3292733,35,622127.0N_AN_AN_A
2C3302834,36,733127.0N_AN_AN_A
3C3333129,39,1011130.0N_AN_AN_A
4C3343230,40,1144130.0N_AN_AN_A
5C3272528,24,455128.0N_AN_AN_A
6C3282627,25,566120.5N_AN_AN_A
7C3312935,37,877130.5N_AN_AN_A
8C3323036,38,988130.5N_AN_AN_A
9C3262424,25,31111136.5N_AN_AN_A
10C2424039,23,12,13101066.9N_AN_AN_A
11C2434144,25,14,159953.2N_AN_AN_A
12C4353329,31,171313135.0N_AN_AN_A
13C4363430,32,181414135.0N_AN_AN_A
14C4393733,42,371212132.5N_AN_AN_A
15C4403834,38,441515131.5N_AN_AN_A
16C4373531,39,191616134.0N_AN_AN_A
17C4383632,40,201717134.0N_AN_AN_A
18C3444243,40,23,16181876.1N_AN_AN_A
19N242227,262323N_AN_AN_AN_A
20N252328,26,432424N_AN_AN_AN_A
21N413922,1,21N_AN_AN_AN_AN_AN_A
22O222041,22626N_AN_AN_AN_A
23O11412727N_AN_AN_AN_A
24O2119412828N_AN_AN_AN_A
25O232142,44N_AN_AN_AN_AN_AN_A
26Cl1715351919N_AN_AN_AN_A
27Cl1816362020N_AN_AN_AN_A
28Cl1917372121N_AN_AN_AN_A
29Cl2018382222N_AN_AN_AN_A
30H121242N_AN_A4.63N_AN_AN_A
31H131242N_AN_A4.63N_AN_AN_A
32H141343N_AN_A4.065N_AN_AN_A
33H151343N_AN_A4.315N_AN_AN_A
34H161444N_AN_A4.13N_AN_AN_A
35H6629N_AN_A7.08N_AN_AN_A
36H7730N_AN_A7.08N_AN_AN_A
37H101033N_AN_A7.07N_AN_AN_A
38H111134N_AN_A7.07N_AN_AN_A
39H4427N_AN_A7.01N_AN_AN_A
40H5528N_AN_A6.97N_AN_AN_A
41H8831N_AN_A7.21N_AN_AN_A
42H9932N_AN_A7.21N_AN_AN_A
43H3326N_AN_A7.54N_AN_AN_A
44H2222N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:476.981666826
C13N14 Mass data:495.042053906
C12N15 Mass data:479.972771505
C13N15 Mass data:498.033158586

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 5 H3
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug