EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SWQ65RJY2Z
EPA CompTox	DTXSID90187314

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SWQ65RJY2Z

EPA CompTox

DTXSID90187314


InChI Key	WCEJYDIWHURKJX-VGOFMYFVSA-N
Smiles	[O-][N+](=O)c1ccc(o1)/C=N/N1CC(=O)N(CN2CCOCC2)C1=O
InChI	InChI=1S/C13H15N5O6/c19-11-8-17(14-7-10-1-2-12(24-10)18(21)22)13(20)16(11)9-15-3-5-23-6-4-15/h1-2,7H,3-6,8-9H2/b14-7+

InChI Key

WCEJYDIWHURKJX-VGOFMYFVSA-N

Smiles

[O-][N+](=O)c1ccc(o1)/C=N/N1CC(=O)N(CN2CCOCC2)C1=O

InChI

InChI=1S/C13H15N5O6/c19-11-8-17(14-7-10-1-2-12(24-10)18(21)22)13(20)16(11)9-15-3-5-23-6-4-15/h1-2,7H,3-6,8-9H2/b14-7+

Property Name	Value
Molecular Formula	C13H15N5O6
Molecular Weight	337.1
AlogP	0.08
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	121.73
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H15N5O6

Molecular Weight

337.1

AlogP

0.08

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

121.73

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3363-58-4
NORMAN SUSDAT
FDA SRS	SWQ65RJY2Z
PubChem	9571068
ChemSpider	7845534.0

Resources

Reference

CAS NUMBER

3363-58-4

NORMAN SUSDAT

FDA SRS

SWQ65RJY2Z

PubChem

9571068

ChemSpider

7845534.0

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

NIFURFOLINE

Structure

Physicochemical Descriptors

Cross References