EcoDrugPlus


Synonyms	Benzoyl metronidazole Klion suspension Metronidazole benzoate Metronidazoli benzoas
Status
Molecule Category	Free-form
UNII	A355C835XC
EPA CompTox	DTXSID60157221
Parent Compound:	METRONIDAZOLE

Synonyms

Benzoyl metronidazole

Klion suspension

Metronidazole benzoate

Metronidazoli benzoas

Status

Molecule Category

Free-form

UNII

A355C835XC

EPA CompTox

DTXSID60157221

Parent Compound:

METRONIDAZOLE


InChI Key	CUUCCLJJOWSASK-UHFFFAOYSA-N
Smiles	Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1
InChI	InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

InChI Key

CUUCCLJJOWSASK-UHFFFAOYSA-N

Smiles

Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1

InChI

InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

Property Name	Value
Molecular Formula	C13H13N3O4
Molecular Weight	275.26
AlogP	1.96
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	87.26
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H13N3O4

Molecular Weight

275.26

AlogP

1.96

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

87.26

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

20.0

Resources	Reference
ChEBI	50688
ChEMBL	CHEMBL1466172
DrugBank	DB15759
FDA SRS	A355C835XC
PubChem	83213
SureChEMBL	SCHEMBL366213
ZINC	ZINC000000163922

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METRONIDAZOLE BENZOATE

Structure

Physicochemical Descriptors

Cross References