EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MP2F7T9DFT
EPA CompTox	DTXSID40234044

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MP2F7T9DFT

EPA CompTox

DTXSID40234044


InChI Key	SGMLLKMQYTWRJX-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)c1ccc(O)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C8H9NO5S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3

InChI Key

SGMLLKMQYTWRJX-UHFFFAOYSA-N

Smiles

CCS(=O)(=O)c1ccc(O)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C8H9NO5S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3

Property Name	Value
Molecular Formula	C8H9N1O5S1
Molecular Weight	231.02
AlogP	1.09
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	97.51
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H9N1O5S1

Molecular Weight

231.02

AlogP

1.09

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

97.51

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	84996-11-2
NORMAN SUSDAT
FDA SRS	MP2F7T9DFT
PubChem	3020275
ChemSpider	2287219.0

Resources

Reference

CAS NUMBER

84996-11-2

NORMAN SUSDAT

FDA SRS

MP2F7T9DFT

PubChem

3020275

ChemSpider

2287219.0

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

4-(ETHYLSULPHONYL)-2-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References