EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0180PBK4FC
EPA CompTox	DTXSID6046399

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0180PBK4FC

EPA CompTox

DTXSID6046399


InChI Key	AJSKOLZKIUMPPG-UHFFFAOYSA-N
Smiles	NC(=O)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]
InChI	InChI=1S/C7H6N4O5/c8-6(12)7(13)10-9-3-4-1-2-5(16-4)11(14)15/h1-3H,(H2,8,12)(H,10,13)/b9-3+

InChI Key

AJSKOLZKIUMPPG-UHFFFAOYSA-N

Smiles

NC(=O)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]

InChI

InChI=1S/C7H6N4O5/c8-6(12)7(13)10-9-3-4-1-2-5(16-4)11(14)15/h1-3H,(H2,8,12)(H,10,13)/b9-3+

Property Name	Value
Molecular Formula	C7H6N4O5
Molecular Weight	226.03
AlogP	-0.88
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	140.83
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H6N4O5

Molecular Weight

226.03

AlogP

-0.88

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

140.83

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3270-71-1
NORMAN SUSDAT
FDA SRS	0180PBK4FC
PubChem	18637
ChemSpider	17599.0

Resources

Reference

CAS NUMBER

3270-71-1

NORMAN SUSDAT

FDA SRS

0180PBK4FC

PubChem

18637

ChemSpider

17599.0

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

NIFURALDEZONE

Structure

Physicochemical Descriptors

Cross References