EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9J21260BCQ
EPA CompTox	DTXSID40866248

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9J21260BCQ

EPA CompTox

DTXSID40866248


InChI Key	RILWUTQZRXWBOB-GIDUJCDVSA-N
Smiles	[H+].[Cl-].Cn1c(/C=N/N2CC(CN3CCOCC3)OC2=O)ncc1[N+]([O-])=O
InChI	InChI=1S/C13H18N6O5/c1-16-11(14-7-12(16)19(21)22)6-15-18-9-10(24-13(18)20)8-17-2-4-23-5-3-17/h6-7,10H,2-5,8-9H2,1H3/b15-6+

InChI Key

RILWUTQZRXWBOB-GIDUJCDVSA-N

Smiles

[H+].[Cl-].Cn1c(/C=N/N2CC(CN3CCOCC3)OC2=O)ncc1[N+]([O-])=O

InChI

InChI=1S/C13H18N6O5/c1-16-11(14-7-12(16)19(21)22)6-15-18-9-10(24-13(18)20)8-17-2-4-23-5-3-17/h6-7,10H,2-5,8-9H2,1H3/b15-6+

Property Name	Value
Molecular Formula	C13H18N6O5
Molecular Weight	338.13
AlogP	-0.18
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	5.0
Polar Surface Area	115.33
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H18N6O5

Molecular Weight

338.13

AlogP

-0.18

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

5.0

Polar Surface Area

115.33

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	52279-59-1
NORMAN SUSDAT
FDA SRS	9J21260BCQ

Resources

Reference

CAS NUMBER

52279-59-1

NORMAN SUSDAT

FDA SRS

9J21260BCQ

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

MOXNIDAZOLE

Structure

Physicochemical Descriptors

Cross References