EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M2X04R2E2Y
EPA CompTox	DTXSID6043913

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M2X04R2E2Y

EPA CompTox

DTXSID6043913


InChI Key	OVGGLBAWFMIPPY-WUXMJOGZSA-N
Smiles	COC(=O)N/N=C/C1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]
InChI	InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+

InChI Key

OVGGLBAWFMIPPY-WUXMJOGZSA-N

Smiles

COC(=O)N/N=C/C1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]

InChI

InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+

Property Name	Value
Molecular Formula	C11H10N4O4
Molecular Weight	262.07
AlogP	0.8
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	105.14
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H10N4O4

Molecular Weight

262.07

AlogP

0.8

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

105.14

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	6804-07-5
NORMAN SUSDAT
FDA SRS	M2X04R2E2Y
PubChem	135511839
ChemSpider	10606106.0

Resources

Reference

CAS NUMBER

6804-07-5

NORMAN SUSDAT

FDA SRS

M2X04R2E2Y

PubChem

135511839

ChemSpider

10606106.0

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

CARBADOX

Structure

Physicochemical Descriptors

Cross References