EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DW73A2TD9A
EPA CompTox	DTXSID5059161

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DW73A2TD9A

EPA CompTox

DTXSID5059161


InChI Key	JPVKCHIPRSQDKL-UHFFFAOYSA-N
Smiles	Nc1cccc(c1)S(=O)(=O)N
InChI	InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

InChI Key

JPVKCHIPRSQDKL-UHFFFAOYSA-N

Smiles

Nc1cccc(c1)S(=O)(=O)N

InChI

InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

Property Name	Value
Molecular Formula	C6H8N2O2S1
Molecular Weight	172.03
AlogP	-0.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	86.18
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H8N2O2S1

Molecular Weight

172.03

AlogP

-0.08

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

86.18

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	98-18-0
NORMAN SUSDAT
FDA SRS	DW73A2TD9A
PubChem	7377
ChemSpider	7099.0

Resources

Reference

CAS NUMBER

98-18-0

NORMAN SUSDAT

FDA SRS

DW73A2TD9A

PubChem

7377

ChemSpider

7099.0

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, 3-AMINO-

Structure

Physicochemical Descriptors

Cross References