EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VR7W226HWC
EPA CompTox	DTXSID20168575

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VR7W226HWC

EPA CompTox

DTXSID20168575


InChI Key	PPPXRIUHKCOOMU-UHFFFAOYSA-N
Smiles	O=S(=O)(c1ccccc1)n1cccc1
InChI	InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H

InChI Key

PPPXRIUHKCOOMU-UHFFFAOYSA-N

Smiles

O=S(=O)(c1ccccc1)n1cccc1

InChI

InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H

Property Name	Value
Molecular Formula	C10H9N1O2S1
Molecular Weight	207.04
AlogP	1.73
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	39.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H9N1O2S1

Molecular Weight

207.04

AlogP

1.73

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

39.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	16851-82-4
NORMAN SUSDAT
FDA SRS	VR7W226HWC
PubChem	140146
ChemSpider	123597.0

Resources

Reference

CAS NUMBER

16851-82-4

NORMAN SUSDAT

FDA SRS

VR7W226HWC

PubChem

140146

ChemSpider

123597.0

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

N-BENZENESULPHONYLPYRROLE

Structure

Physicochemical Descriptors

Cross References