EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TG99GOU55Z
EPA CompTox	DTXSID0046226

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TG99GOU55Z

EPA CompTox

DTXSID0046226


InChI Key	XXUXXCZCUGIGPP-WLRTZDKTSA-N
Smiles	Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]
InChI	InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+

InChI Key

XXUXXCZCUGIGPP-WLRTZDKTSA-N

Smiles

Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]

InChI

InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+

Property Name	Value
Molecular Formula	C12H7N5O9
Molecular Weight	365.02
AlogP	2.05
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	207.74
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C12H7N5O9

Molecular Weight

365.02

AlogP

2.05

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

207.74

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	16915-70-1
NORMAN SUSDAT
FDA SRS	TG99GOU55Z
PubChem	9570327
ChemSpider	26177.0

Resources

Reference

CAS NUMBER

16915-70-1

NORMAN SUSDAT

FDA SRS

TG99GOU55Z

PubChem

9570327

ChemSpider

26177.0

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

NIFURSOL

Structure

Physicochemical Descriptors

Cross References