EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WXM7G9FC79
EPA CompTox	DTXSID9025162

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WXM7G9FC79

EPA CompTox

DTXSID9025162


InChI Key	XHAHNUAISBGLEX-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(cc1)c1c(cccc1C2)[N+](=O)[O-]
InChI	InChI=1S/C13H8N2O4/c16-14(17)10-4-5-11-9(7-10)6-8-2-1-3-12(13(8)11)15(18)19/h1-5,7H,6H2

InChI Key

XHAHNUAISBGLEX-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(cc1)c1c(cccc1C2)[N+](=O)[O-]

InChI

InChI=1S/C13H8N2O4/c16-14(17)10-4-5-11-9(7-10)6-8-2-1-3-12(13(8)11)15(18)19/h1-5,7H,6H2

Property Name	Value
Molecular Formula	C13H8N2O4
Molecular Weight	256.05
AlogP	3.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	86.28
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H8N2O4

Molecular Weight

256.05

AlogP

3.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

86.28

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	15110-74-4
NORMAN SUSDAT
FDA SRS	WXM7G9FC79
PubChem	27047
ChemSpider	25170.0

Resources

Reference

CAS NUMBER

15110-74-4

NORMAN SUSDAT

FDA SRS

WXM7G9FC79

PubChem

27047

ChemSpider

25170.0

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

2,5-DINITRO-9H-FLUORENE

Structure

Physicochemical Descriptors

Cross References