EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	08F8S9O3I5
EPA CompTox	DTXSID1041718

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

08F8S9O3I5

EPA CompTox

DTXSID1041718


InChI Key	FCQJEPASRCXVCB-UHFFFAOYSA-N
Smiles	[Na+].[O-]c1c2cc(ccc2c(cc1[N+]([O-])=O)[N+]([O-])=O)[S]([O-])(=O)=O
InChI	InChI=1S/C10H6N2O8S.Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;/h1-4,13H,(H,18,19,20);/q;+1/p-2

InChI Key

FCQJEPASRCXVCB-UHFFFAOYSA-N

Smiles

[Na+].[O-]c1c2cc(ccc2c(cc1[N+]([O-])=O)[N+]([O-])=O)[S]([O-])(=O)=O

InChI

InChI=1S/C10H6N2O8S.Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;/h1-4,13H,(H,18,19,20);/q;+1/p-2

Property Name	Value
Molecular Formula	C10H6N2O8S1
Molecular Weight	334.96
AlogP	-2.36
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	3.0
Polar Surface Area	166.54
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C10H6N2O8S1

Molecular Weight

334.96

AlogP

-2.36

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

3.0

Polar Surface Area

166.54

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	846-70-8
NORMAN SUSDAT
FDA SRS	08F8S9O3I5
PubChem	10226
ChemSpider	9809.0

Resources

Reference

CAS NUMBER

846-70-8

NORMAN SUSDAT

FDA SRS

08F8S9O3I5

PubChem

10226

ChemSpider

9809.0

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

CI 10316

Structure

Physicochemical Descriptors

Cross References