EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CC5943Q86D
EPA CompTox	DTXSID0062557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CC5943Q86D

EPA CompTox

DTXSID0062557


InChI Key	OVQABVAKPIYHIG-UHFFFAOYSA-N
Smiles	O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C12H11NO4S2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h1-10,13H

InChI Key

OVQABVAKPIYHIG-UHFFFAOYSA-N

Smiles

O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C12H11NO4S2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h1-10,13H

Property Name	Value
Molecular Formula	C12H11N1O4S2
Molecular Weight	297.01
AlogP	1.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.31
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H11N1O4S2

Molecular Weight

297.01

AlogP

1.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

80.31

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2618-96-4
NORMAN SUSDAT
FDA SRS	CC5943Q86D
PubChem	75671
ChemSpider	68190.0

Resources

Reference

CAS NUMBER

2618-96-4

NORMAN SUSDAT

FDA SRS

CC5943Q86D

PubChem

75671

ChemSpider

68190.0

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, N-(PHENYLSULFONYL)-

Structure

Physicochemical Descriptors

Cross References