EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YTR4NC26WP
EPA CompTox	DTXSID3066766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YTR4NC26WP

EPA CompTox

DTXSID3066766


InChI Key	JVJNXCUFDJYKJN-UHFFFAOYSA-N
Smiles	OCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C8H10N2O5S/c11-5-4-9-16(14,15)8-3-1-2-7(6-8)10(12)13/h1-3,6,9,11H,4-5H2

InChI Key

JVJNXCUFDJYKJN-UHFFFAOYSA-N

Smiles

OCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C8H10N2O5S/c11-5-4-9-16(14,15)8-3-1-2-7(6-8)10(12)13/h1-3,6,9,11H,4-5H2

Property Name	Value
Molecular Formula	C8H10N2O5S1
Molecular Weight	246.03
AlogP	-0.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	109.54
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H10N2O5S1

Molecular Weight

246.03

AlogP

-0.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

109.54

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	22184-93-6
NORMAN SUSDAT
FDA SRS	YTR4NC26WP
PubChem	89618
ChemSpider	80885.0

Resources

Reference

CAS NUMBER

22184-93-6

NORMAN SUSDAT

FDA SRS

YTR4NC26WP

PubChem

89618

ChemSpider

80885.0

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

BENZENESULFONAMIDE, N-(2-HYDROXYETHYL)-3-NITRO-

Structure

Physicochemical Descriptors

Cross References