EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ALRTZORJZUBQGM-UHFFFAOYSA-N
Smiles	COc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+]([O-])=O
InChI	InChI=1S/C9H7N3O5/c1-17-7-3-5-4(2-6(7)12(15)16)10-8(13)9(14)11-5/h2-3H,1H3,(H,10,13)(H,11,14)

InChI Key

ALRTZORJZUBQGM-UHFFFAOYSA-N

Smiles

COc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+]([O-])=O

InChI

InChI=1S/C9H7N3O5/c1-17-7-3-5-4(2-6(7)12(15)16)10-8(13)9(14)11-5/h2-3H,1H3,(H,10,13)(H,11,14)

Property Name	Value
Molecular Formula	C9H7N3O5
Molecular Weight	237.04
AlogP	0.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	118.09
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H7N3O5

Molecular Weight

237.04

AlogP

0.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

118.09

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	69399-57-1
NORMAN SUSDAT
PubChem	14471162
ChemSpider	10757163.0

Resources

Reference

CAS NUMBER

69399-57-1

NORMAN SUSDAT

PubChem

14471162

ChemSpider

10757163.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1,4-DIHYDRO-6-METHOXY-7-NITROQUINOXALINE-2,3-DIONE

Structure

Physicochemical Descriptors

Cross References