• Notice: Undefined index: synonym
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  • ZINC00113442 | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF

    ZINC00113442

    Substance Information

    In ZINC since Heavy atoms Benign functionality
    July 23rd, 2004 12 No

    Other Names:

    "2-Methyl-5-nitro-1-imidazoleethanol, 99%"

    nidazole

    1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole; 1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(beta-ethylol)-2-methyl-5-nitro-3-azapyrrole; 1-(beta-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(beta-oxyethyl)-2-methyl-5-nitroimidazole; 2-methyl-1-(2-hydr

    1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole; 1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(beta-Oxyethyl)-2-methyl-5-nitroimidazole; 1-(beta-ethylol)-2-methyl-5-nitro-3-azapyrrole; 1-(beta-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-Hydroxyethyl-2-m

    1-(2-Hydroxyethyl)-2-methyl-5-nitr

    1-(2-Hydroxyethyl)-2-methyl-5-nitroimidazole

    1-(BETA-ETHYLOL)-2-METHYL-5-NITRO-3-AZAPYRROLE

    1-Hydroxyethyl-2-methyl-5-nitroimidazole

    1H-imidazole-1-ethanol, 2-methyl-5-nitro-

    1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, hydrochloride; 2-Methyl-5-nitroimidazole-1-ethanol hydrochloride; 2-Methyl-5-nitroimidazole-1-ethanol monohydrochloride; C6H9N3O3.HCl; FLAGYL I.V; Imidazole-1-ethanol, 2-methyl-5-nitro-, hydrochloride; LS-78668

    2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol

    2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol

    2-(2-Methyl-5-nitro-imidazol-1-yl)-ethanol

    2-(2-methyl-5-nitroimidazol-1-yl)ethanol

    2-Methyl-5-nitro-1-imidazoleethanol

    2-Methyl-5-nitro-1H-imidazole-1-ethanol

    2-Methyl-5-nitroiMidazole-1-ethanol

    2-Methyl-5-nitroimidazole-1-ethanol hydrochloride; 2-Methyl-5-nitroimidazole-1-ethanol monohydrochloride; Metronidazole HCl

    443-48-1

    443-48-1; C07203; Metronidazole

    443-48-1; D00409; Flagyl (TN); Metrogel-vaginal (TN); Metronidazole (JP16/USP/INN); Noritate (TN)

    443-48-1; Metronidazole; Prestwick_334

    46461_FLUKA

    46461_RIEDEL

    69198-10-3 (mono-hydrochloride)

    69198-10-3; D05016; Flagyl I.V. (TN); Metronidazole hydrochloride (USAN)

    99616-64-5

    AB00052046

    AC-10556

    AC1L1HKS

    AC1Q2P2Z

    Acromona

    AKOS000269646

    Anagiardil

    APMN

    Apo-Metronidazole

    Arilin

    ARONIS24285

    Atrivyl

    BAN

    BAS 02983617

    BAY-5360

    BAY-5360; BAYER-5360; RP-8823; SC-32642

    Bayer 5360

    BCBcMAP01_000184

    Bexon

    BIDD:GT0107

    Bio-0694

    BPBio1_000004

    BRD-K52020312-001-05-2

    BRN 0611683

    BSPBio_000002

    BSPBio_002031

    CAS-443-48-1

    Caswell No. 579AA

    CB-01-14 MMX

    CCRIS 410

    CHEBI:39845

    CHEBI:39845; CHEBI:63636

    CHEBI:6909

    CHEMBL137

    CID4173

    Cimetrol 500LPCI

    Clont

    Cont

    CPD000058175

    CPD000058175; METRONIDAZOLE; 443-48-1

    CPD000058175; METRONIDAZOLE; SAM001247010

    CPD000058175; SAM001247010; metronidazole

    D00409

    Danizol

    DAP000534

    DB00916

    Deflamon

    Deflamon-Wirkstoff

    Dentamet gel

    DivK1c_000007

    Efloran

    EINECS 207-136-1

    Elyzol

    Entizol

    EPA Pesticide Chemical Code 120401

    Eumin

    FDA

    Flagemona

    Flagesol

    Flagil

    Flagyl

    Flagyl (TN)

    Flagyl 375

    Flagyl ER

    Flagyl I.V.

    Flagyl I.V. RTU

    FLAGYL I.V. RTU IN PLASTIC CONTAINER

    Flagyl

    Flegyl

    Florazole

    Fossyol

    FP-250

    Giatricol

    Ginefla vir

    Gineflavir

    giniflavir

    HMS1568A04

    HMS1920N19

    HMS2051G07

    HMS2090B19

    HMS2091F14

    HMS500A09

    HMS547C19

    HSDB 3129

    I14-0667

    IDI1_000007

    IDR-90105

    Imidazole-1-ethanol, 2-methyl-5-nitro-

    INN

    JAN

    KBio1_000007

    KBio2_001515

    KBio2_004083

    KBio2_006651

    KBio3_001531

    KBioGR_000559

    KBioSS_001515

    Klion

    Klont

    LS-1264

    M0924

    M1547_SIGMA

    M3761_FLUKA

    M3761_SIGMA

    M9036_SIGMA

    Maybridge1_001999

    Meronidal

    Methronidazole

    Methronidazole;Metronidazol;Metronidazole Benzoate;Metronidazole in Plastic Container;Metronidazolo

    Methyl-5-nitroimidazole-1-ethanol

    Metric

    Metric 21

    Metro Cream

    Metro Gel

    METRO I.V

    Metro I.V.

    Metro I.V. In Plastic Container

    Metro IV

    Metrocream

    Metrodzhil

    MetroGel

    Metrogel-Vaginal

    Metrogel-vaginal (TN)

    Metrogyl

    Metrolag

    Metrolotion

    Metrolyl

    Metromidol

    Metronidaz

    Metronidazol

    Metronidazol [INN-Spanish]

    metronidazol; metronidazole; metronidazolum

    Metronidazole (BAN

    Metronidazole (FDA

    Metronidazole (Flagyl)

    Metronidazole (JP15/USP/INN)

    Metronidazole Benzoate

    Metronidazole Hcl

    Metronidazole Hydrochloride

    Metronidazole in Plastic Container

    Metronidazole Monohydrochloride

    Metronidazole Phosphoester

    METRONIDAZOLE USP

    Metronidazole [USAN:INN:BAN:JAN]

    metronidazole(1+)

    Metronidazole, 99%

    Metronidazolo

    Metronidazolo [DCIT]

    Metronidazolum

    Metronidazolum [INN-Latin]

    Metrotop

    Metrozine

    Metryl

    Mexibol

    Mexibol 'silanes'

    MFCD00009750

    Midazol

    MLS000028590

    MLS000758286

    MolPort-000-141-892

    MolPort-002-502-101

    Monagyl

    Monasin

    Nalox

    NCGC00016446-01

    NCGC00016446-02

    NCGC00022059-03

    NCGC00022059-04

    NCGC00022059-05

    NCIOpen2_000337

    Neo-Tric

    Nida

    Nidagel

    Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587

    Nidazole

    NINDS_000007

    Noritate

    Noritate (TN)

    Novonidazol

    NSC 50364

    NSC 69587

    NSC-50364

    NSC50364

    NSC69587

    oimidazole

    Orvagil

    Prestwick0_000081

    Prestwick1_000081

    Prestwick2_000081

    Prestwick3_000081

    Prestwick_334

    Protostat

    QA-2941

    Rathimed

    Rosased

    RP 8823

    RP-8823

    S1907_Selleck

    SAM001247010

    Sanatrichom

    Satric

    SBB041018

    SC 10295

    SC-32642

    SMP1_000189

    SMR000058175

    SPBio_000666

    SPBio_001941

    SPECTRUM1500412

    Spectrum2_000883

    Spectrum3_000506

    Spectrum4_000060

    Spectrum5_001289

    Spectrum_001035

    STK177359

    Takimetol

    Torgyl

    Trichazol

    Trichex

    Tricho Cordes

    Tricho-Gynaedron

    Trichocide

    Trichomol

    Trichomonacid 'pharmachim'

    Trichopal

    Trichopol

    Tricocet

    Tricom

    Tricowas B

    Trikacide

    Trikamon

    Trikojol

    Trikozol

    Trimeks

    Trivazol

    UNII-140QMO216E

    USAN

    USAN); Metronidazole Benzoate (BAN

    USP)

    USP); Metronidazole HCl (FDA

    USP); Metronidazole Hydrochloride (FDA

    Vagilen

    Vagimid

    Vandazole

    Vertisal

    Wagitran

    WLN: T5N CNJ A2Q B1 ENW

    WLN: T5N CNJA2Q B1 ENW

    WLN: T6NTJ DQ ANU1- ET5N CNJ A1 BNW

    Zadstat

    ZERO/004064

    Zidoval

    ZINC00113442

    Download: MOL2 SDF SMILES Flexibase

    Annotations

    Vendors

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.47 2.66 -8.36 1 6 0 84 171.156 3

    Vendor Notes

    Note Type Comments Provided By
    biological_use . ZereneX Building Blocks
    Mp [°C] 159 - 163 Acros Organics
    Melting Point 159-161 SynQuest Building Blocks
    Melting_Point 159-161? Alfa-Aesar
    Melting Pt.: 159-161?C Toronto Research Chemicals
    MP 160 - 162 Enamine Building Blocks
    MP 161 TCI
    MP 162 - 164 Enamine Building Blocks
    ALOGPS_SOLUBILITY 5.92e+00 g/l DrugBank-approved
    purity 9.500000000000000e+001 Enamine Building Blocks
    Purity 97% APIChem
    mechanism After diffusing into the organism, interacts with DNA to cause a loss of helical DNA structure and strand breakage resulting in inhibition of protein synthesis and cell death in susceptible organisms IBScreen Bioactives
    biological_use Amebiasis, symptomatic and asymptomatic trichomoniasis IBScreen Bioactives
    Indications antibiotic KeyOrganics Bioactives
    Therapy antiprotozoal SMDC Pharmakon
    biological_use Antiprotozoal, antibacterial and amoebicidal agent IBScreen Bioactives IBScreen Bioactives
    biological_use as part of a multidrug regimen for H. pylorieradication to reduce the risk of duodenal ulcer recurrence IBScreen Bioactives
    biological_use CNS infections IBScreen Bioactives
    Solubility: DMSO Toronto Research Chemicals
    UniProt Database Links DRGA_SYNY3; RDXA_HELPY ChEBI
    Patent Database Links EP1206937; EP1452533; EP1500394; EP1537858; EP1538164; EP1607103; EP1629835; EP1637143; EP1639994; EP1671623; EP1683515; EP1685843; EP1712220; EP1717247; EP1800687; EP1872775; EP1884520; EP1894559; EP1894560; EP1905436; EP1911454; US2002165218; US20030280 ChEBI
    H phrase H351: Suspected of causing cancer Acros Organics
    biological_use intra-abdominal infections (as part of combination regimen) IBScreen Bioactives
    Notes Metronidazole is a 5-nitro imidazole derivative with activity against anaerobic protozoa and anaerobic bacteria Apollo Scientific Bioactives
    PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101667 NIH Clinical Collection via PubChem
    Target Others Selleck Chemicals
    P phrase P281: Use personal protective equipment as required Acros Organics
    R phrase R40: Limited evidence of a carcinogenic effect. Acros Organics
    S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
    S phrase S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
    PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101667 NIH Clinical Collection via PubChem
    biological_use skin and skin structure infections IBScreen Bioactives
    biological_use systemic anaerobic infections IBScreen Bioactives
    biological_use treatment of antibiotic-associated pseudomembranous colitis (AAPC), bacterial vaginosis IBScreen Bioactives
    biological_use Treatment of susceptible anaerobic bacterial and protozoal infections in the following conditions: IBScreen Bioactives
    Patent Database Links WO2007112581; WO2007117352 ChEBI
    Hazard XN: Harmful Acros Organics

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103176-2-O Entamoeba Invadens (cluster #2 Of 2), Other Other 3000 0.64 Functional ≤ 10μM
    Z50422-2-O Entamoeba Histolytica (cluster #2 Of 5), Other Other 771 0.71 Functional ≤ 10μM
    Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 720 0.72 Functional ≤ 10μM
    Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 5360 0.61 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50422 Z50422 Entamoeba Histolytica 1690 0.67 Functional ≤ 10μM
    Z103176 Z103176 Entamoeba Invadens 3000 0.64 Functional ≤ 10μM
    Z50468 Z50468 Giardia Intestinalis 1160 0.69 Functional ≤ 10μM
    Z50467 Z50467 Trichomonas Vaginalis 1920 0.67 Functional ≤ 10μM

    Analogs ( Draw Identity 99% 90% 80% 70% )

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