EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GT2EGL5YMF
EPA CompTox	DTXSID2066727

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GT2EGL5YMF

EPA CompTox

DTXSID2066727


InChI Key	NDZFWKZHVAUUTN-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1cc(c(N)cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

InChI Key

NDZFWKZHVAUUTN-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1cc(c(N)cc1)[N+](=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C7H8N2O4S1
Molecular Weight	216.02
AlogP	0.58
Hydrogen Bond Acceptor	5.0
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

0.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

103.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	21731-56-6
NORMAN SUSDAT
FDA SRS	GT2EGL5YMF
PubChem	89024
ChemSpider	80329.0

Resources

Reference

CAS NUMBER

21731-56-6

NORMAN SUSDAT

FDA SRS

GT2EGL5YMF

PubChem

89024

ChemSpider

80329.0

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

BENZENAMINE, 4-(METHYLSULFONYL)-2-NITRO-

Structure

Physicochemical Descriptors

Cross References