What is the molecular formula of Metronidazole?

Metronidazole has a molecular formula of C 6 H 9 N 3 O 3

What is the InChI Key of Metronidazole molecule?

The InChI Key of Metronidazole is: VAOCPAMSLUNLGC-UHFFFAOYSA-N.

What is the molecular weight of Metronidazole?

Metronidazole presents a molecular weight of 171.154 g/mol.

Metronidazole

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Metronidazole are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is Metronidazole?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is the Metronidazole?

The molecule Metronidazole presents a molecular formula of C₆H₉N₃O₃ and its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol.

Metronidazole is a molecule that has a variety of uses. It is an antiprotozoal and antibacterial agent, and is used to treat infections caused by protozoa or bacteria. It is also used as an anti-inflammatory agent. Metronidazole is a member of the nitroimidazole class of molecules..

3D structure

Cartesian coordinates

Geometry of Metronidazole in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Metronidazole VAOCPAMSLUNLGC-UHFFFAOYSA-N chemical compound 2D structure molecule svg — Metronidazole

Molecule descriptors

IUPAC name	2-(2-methyl-5-nitroimidazol-1-yl)ethanol
InChI code	InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChI Key	VAOCPAMSLUNLGC-UHFFFAOYSA-N
SMILES	Cc1ncc([N+](=O)[O-])n1CCO

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

1-(.beta.-Ethylol)-2-methyl-5-nitro-3-azapyrrole
1-(.beta.-Hydroxyethyl)-2-methyl-5-nitroimidazole
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
1-Hydroxyethyl-2-methyl-5-nitroimidazole
140QMO216E
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol #
2-(2-methyl-5-nitro-1-imidazolyl)ethanol
2-(2-methyl-5-nitro-1H-imidazol-1-yl)-1-ethanol
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol
2-(2-methyl-5-nitro-imidazol-1-yl)ethanol
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
2-(2-methyl-5-nitroimidazolyl)ethan-1-ol
2-Methyl-1-(2-hydroxyethyl)-5-nitroimidazole
2-Methyl-3-(2-hydroxyethyl)-4-nitroimidazole
2-Methyl-5-nitroimidazole-1-ethanol
443-48-1
A826552
AB00052046
AB00052046-17
AB00052046_18
AB00052046_19
AC-23968
Acromona
Anagiardil
Arilin
Atrivyl
BAY-5360
BAYER-5360
BB 0218386
BBL005452
BCBcMAP01_000184
BCP13757
BDBM50375309
BIDD:GT0107
BPBio1_000004
BRN 0611683
BSPBio_000002
BSPBio_002031
Bayer 5360
Bexon
C07203
CB-01-14 MMX
CCG-40016
CCRIS 410
CONT
Caswell No. 579AA
Cimetrol 500LPCI
Clont
D00409
DB-051212
DB00916
DSSTox_CID_892
DSSTox_GSID_20892
DSSTox_RID_75848
Danizol
Deflamon
Deflamon-wirkstoff
DivK1c_000007
Donnan
EPA Pesticide Chemical Code 120401
Efloran
Elyzol
Entizol
Eumin
F1773-0073
FLAGYL I.V. RTU IN PLASTIC CONTAINER
FP-250
FT-0603394
Flagemona
Flagesol
Flagil
Flagyl
Flagyl 375
Flagyl Er
Flagyl I.V. RTU
Flazol
Flegyl
Florazole
Fossyol
GTPL10914
Giatricol
Gineflavir
HELIDAC COMPONENT METRONIDAZOLE
HMS1568A04
HMS1920N19
HMS2051G07
HMS2090B19
HMS2091F14
HMS2095A04
HMS2231E11
HMS3373O05
HMS3393G07
HMS3655E22
HMS3712A04
HMS500A09
HMS547C19
HSDB 3129
HY-B0318
IDI1_000007
IDR-90105
Imidazole-1-ethanol, 2-methyl-5-nitro-
KBio1_000007
KBio2_001515
KBio2_004083
KBio2_006651
KBio3_001531
KBioGR_000559
KBioSS_001515
KS-5140
Klion
Klont
M0924
METRONIDAZOLE COMPONENT OF HELIDAC
METRONIDAZOLE COMPONENT OF PYLERA
MFCD00009750
MLS000028590
MLS000758286
MLS001424018
Maybridge1_001999
Mepagyl
Meronidal
Methronidazole
Metric 21
Metro Gel
Metro I.V.
Metro I.V. In Plastic Container
Metro IV
Metro cream & gel
MetroCream
MetroGel
MetroGel-Vaginal
MetroLotion
Metrolag
Metrolyl
Metromidol
Metronidaz
Metronidazol
Metronidazole
Metronidazole (Flagyl)
Metronidazole (JP17/USP/INN)
Metronidazole 2.0 mg/ml in Methanol
Metronidazole in Plastic Container
Metronidazole solution
Metronidazole, Antibiotic for Culture Media Use Only
Metronidazole, BioXtra
Metronidazole,(S)
Metronidazolo
Metronidazolum
Metrotop
Mexibol
Mexibol 'silanes'
Monagyl
Monasin
NC00020
NCGC00016446-01
NCGC00016446-02
NCGC00016446-03
NCGC00016446-04
NCGC00016446-05
NCGC00016446-06
NCGC00016446-07
NCGC00016446-08
NCGC00016446-09
NCGC00016446-11
NCGC00016446-12
NCGC00016446-17
NCGC00022059-03
NCGC00022059-04
NCGC00022059-05
NCGC00256513-01
NCGC00259962-01
NCIOpen2_000337
NIDA
NINDS_000007
NSC 50364
NSC 69587
NSC-50364
NSC-69587
NSC-757118
NSC50364
NSC69587
NSC757118
Nalox
Nidagyl
Noritate
Novonidazol
Opera_ID_1585
Orvagil
PYLERA COMPONENT METRONIDAZOLE
Pharmakon1600-01500412
Polibiotic
Prestwick0_000081
Prestwick1_000081
Prestwick2_000081
Prestwick3_000081
Prestwick_334
Protostat
Q-201403
Q169569
RP 8823
RP-8823
Rathimed
Rosased
SBI-0051447.P003
SC 10295
SMP1_000189
SMR000058175
SPECTRUM1500412
SR-01000000244
SR-01000000244-4
SR-01000000244-5
STK177359
SW196613-4
SY002821
Sanatrichom
Satric
Takimetol
Tricocet
Tricom
Tricowas B
Trichazol
Trichex
Tricho cordes
Tricho-gynaedron
Trichobrol
Trichocide
Trichomol
Trichomonacid 'pharmachim'
Trichopal
Trichopol
Trikacide
Trikamon
Trikhopol
Trikojol
Trikozol
Trimeks
Trivazol
Vagilen
Vagimid
Vandazole
Vertisal
WLN: T5N CNJ A2Q B1 ENW
WLN: T6NTJ DQ ANU1- ET5N CNJ A1 BNW
Wagitran
Z87001124
Zadstat
Zidoval
metronidazole
neo-Tric
s1907

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

ZINC113442
CAS-443-48-1
UNII-140QMO216E
AKOS000269646
AKOS005169650
BRD-K52020312-001-05-2
BRD-K52020312-001-15-1
DTXSID2020892
CHEMBL137
CHEBI:6909
Tox21_110441
Tox21_202413
Tox21_302794
Tox21_110441_1
EINECS 207-136-1
SPBio_000666
SPBio_001941
SCHEMBL23042
Spectrum_001035
Spectrum2_000883
Spectrum3_000506
Spectrum4_000060
Spectrum5_001289

Physico-Chemical properties

IUPAC name	2-(2-methyl-5-nitroimidazol-1-yl)ethanol
Molecular formula	C₆H₉N₃O₃
Molecular weight	171.154
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity	43.25
LogP	0.6
Topological polar surface area	83.9

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.