EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G31553PPJU
EPA CompTox	DTXSID80863736

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G31553PPJU

EPA CompTox

DTXSID80863736


InChI Key	TUTQORSNAITDSX-ONNFQVAWSA-N
Smiles	CC1CN(N=Cc2oc(cc2)[N+]([O-])=O)C(=O)O1
InChI	InChI=1S/C9H9N3O5/c1-6-5-11(9(13)16-6)10-4-7-2-3-8(17-7)12(14)15/h2-4,6H,5H2,1H3/b10-4+

InChI Key

TUTQORSNAITDSX-ONNFQVAWSA-N

Smiles

CC1CN(N=Cc2oc(cc2)[N+]([O-])=O)C(=O)O1

InChI

InChI=1S/C9H9N3O5/c1-6-5-11(9(13)16-6)10-4-7-2-3-8(17-7)12(14)15/h2-4,6H,5H2,1H3/b10-4+

Property Name	Value
Molecular Formula	C9H9N3O5
Molecular Weight	239.05
AlogP	1.36
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	98.18
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H9N3O5

Molecular Weight

239.05

AlogP

1.36

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

98.18

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	6281-26-1
NORMAN SUSDAT
FDA SRS	G31553PPJU

Resources

Reference

CAS NUMBER

6281-26-1

NORMAN SUSDAT

FDA SRS

G31553PPJU

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

FURMETHOXADON

Structure

Physicochemical Descriptors

Cross References