EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DBR958H7K9
EPA CompTox	DTXSID7059800

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DBR958H7K9

EPA CompTox

DTXSID7059800


InChI Key	KHAWDEWNXJIVCJ-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC(=CC=C1F)S(=O)(=O)C2=CC=C(F)C(=C2)[N+](=O)[O-]
InChI	InChI=1/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H

InChI Key

KHAWDEWNXJIVCJ-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC(=CC=C1F)S(=O)(=O)C2=CC=C(F)C(=C2)[N+](=O)[O-]

InChI

InChI=1/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H

Property Name	Value
Molecular Formula	C12H8F2N2O6S
Molecular Weight	343.99
AlogP	2.61
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	120.42
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C12H8F2N2O6S

Molecular Weight

343.99

AlogP

2.61

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

120.42

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	312-30-1
NORMAN SUSDAT
FDA SRS	DBR958H7K9
PubChem	9398

Resources

Reference

CAS NUMBER

312-30-1

NORMAN SUSDAT

FDA SRS

DBR958H7K9

PubChem

9398

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-3-NITROPHENYL)SULPHONE

Structure

Physicochemical Descriptors

Cross References