EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72ZUT1JIEB
EPA CompTox	DTXSID40167141

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72ZUT1JIEB

EPA CompTox

DTXSID40167141


InChI Key	XDWLRMBWIWKFNC-HNQUOIGGSA-N
Smiles	Nc1ccc(C=Cc2ccc(o2)[N+]([O-])=O)nn1
InChI	InChI=1S/C10H8N4O3/c11-9-5-2-7(12-13-9)1-3-8-4-6-10(17-8)14(15)16/h1-6H,(H2,11,13)/b3-1+

InChI Key

XDWLRMBWIWKFNC-HNQUOIGGSA-N

Smiles

Nc1ccc(C=Cc2ccc(o2)[N+]([O-])=O)nn1

InChI

InChI=1S/C10H8N4O3/c11-9-5-2-7(12-13-9)1-3-8-4-6-10(17-8)14(15)16/h1-6H,(H2,11,13)/b3-1+

Property Name	Value
Molecular Formula	C10H8N4O3
Molecular Weight	232.06
AlogP	1.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	108.81
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H8N4O3

Molecular Weight

232.06

AlogP

1.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

108.81

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1614-20-6
NORMAN SUSDAT
FDA SRS	72ZUT1JIEB
PubChem	6436113
ChemSpider	4940785.0

Resources

Reference

CAS NUMBER

1614-20-6

NORMAN SUSDAT

FDA SRS

72ZUT1JIEB

PubChem

6436113

ChemSpider

4940785.0

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

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Structure

Physicochemical Descriptors

Cross References