EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KFF8GAT7W8
EPA CompTox	DTXSID7061067

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KFF8GAT7W8

EPA CompTox

DTXSID7061067


InChI Key	JOERSAVCLPYNIZ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])C2=O)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C13H4N4O9/c18-13-7-1-5(14(19)20)3-9(16(23)24)11(7)12-8(13)2-6(15(21)22)4-10(12)17(25)26/h1-4H

InChI Key

JOERSAVCLPYNIZ-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])C2=O)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C13H4N4O9/c18-13-7-1-5(14(19)20)3-9(16(23)24)11(7)12-8(13)2-6(15(21)22)4-10(12)17(25)26/h1-4H

Property Name	Value
Molecular Formula	C13H4N4O9
Molecular Weight	360.0
AlogP	2.53
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	4.0
Polar Surface Area	189.63
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C13H4N4O9

Molecular Weight

360.0

AlogP

2.53

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

4.0

Polar Surface Area

189.63

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	746-53-2
NORMAN SUSDAT
FDA SRS	KFF8GAT7W8
PubChem	69780
ChemSpider	62979.0

Resources

Reference

CAS NUMBER

746-53-2

NORMAN SUSDAT

FDA SRS

KFF8GAT7W8

PubChem

69780

ChemSpider

62979.0

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, 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

9H-FLUOREN-9-ONE, 2,4,5,7-TETRANITRO-

Structure

Physicochemical Descriptors

Cross References