EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00171466

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00171466


InChI Key	GPQSXSSHVILAPU-UHFFFAOYSA-N
Smiles	O=C(OOC(=O)CCC(F)([N+](=O)[O-])[N+](=O)[O-])CCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1/C8H8F2N4O12/c9-7(11(17)18,12(19)20)3-1-5(15)25-26-6(16)2-4-8(10,13(21)22)14(23)24/h1-4H2

InChI Key

GPQSXSSHVILAPU-UHFFFAOYSA-N

Smiles

O=C(OOC(=O)CCC(F)([N+](=O)[O-])[N+](=O)[O-])CCC(F)([N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1/C8H8F2N4O12/c9-7(11(17)18,12(19)20)3-1-5(15)25-26-6(16)2-4-8(10,13(21)22)14(23)24/h1-4H2

Property Name	Value
Molecular Formula	C8H12F2N4O12
Molecular Weight	390.01
AlogP	-0.1
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	10.0
Polar Surface Area	225.16
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C8H12F2N4O12

Molecular Weight

390.01

AlogP

-0.1

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

10.0

Polar Surface Area

225.16

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	18370-59-7
NORMAN SUSDAT
PubChem	87604

Resources

Reference

CAS NUMBER

18370-59-7

NORMAN SUSDAT

PubChem

87604

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

BIS(4-FLUORO-4,4-DINITROBUTYRYL) PEROXIDE

Structure

Physicochemical Descriptors

Cross References