EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6N6G8PZ5BR
EPA CompTox	DTXSID80219714

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6N6G8PZ5BR

EPA CompTox

DTXSID80219714


InChI Key	HVCWTENLJRUJPU-UHFFFAOYSA-N
Smiles	Cc1c(cc(cc1)S(=O)(=O)N)[N+](=O)[O-]
InChI	InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)

InChI Key

HVCWTENLJRUJPU-UHFFFAOYSA-N

Smiles

Cc1c(cc(cc1)S(=O)(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)

Property Name	Value
Molecular Formula	C7H8N2O4S1
Molecular Weight	216.02
AlogP	0.55
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	103.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H8N2O4S1

Molecular Weight

216.02

AlogP

0.55

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

103.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6949-23-1
NORMAN SUSDAT
FDA SRS	6N6G8PZ5BR
PubChem	81385
ChemSpider	73433.0

Resources

Reference

CAS NUMBER

6949-23-1

NORMAN SUSDAT

FDA SRS

6N6G8PZ5BR

PubChem

81385

ChemSpider

73433.0

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

2-NITROTOLUENE-4-SULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References