EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20206461

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20206461


InChI Key	HMNOLKQVFZCVIW-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)n1cncn1
InChI	InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H

InChI Key

HMNOLKQVFZCVIW-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(cc1)S(=O)(=O)n1cncn1

InChI

InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H

Property Name	Value
Molecular Formula	C8H6N4O4S1
Molecular Weight	254.01
AlogP	0.42
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	107.99
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H6N4O4S1

Molecular Weight

254.01

AlogP

0.42

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

107.99

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	57777-84-1
NORMAN SUSDAT
PubChem	93796
ChemSpider	2449.0

Resources

Reference

CAS NUMBER

57777-84-1

NORMAN SUSDAT

PubChem

93796

ChemSpider

2449.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-((4-NITROPHENYL)SULPHONYL)-1H-1,2,4-TRIAZOLE

Structure

Physicochemical Descriptors

Cross References