EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AI9WDT80FQ
EPA CompTox	DTXSID3046110

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AI9WDT80FQ

EPA CompTox

DTXSID3046110


InChI Key	ZHKXBELKPQXYEH-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)S(=O)(=O)NCc1ccccc1
InChI	InChI=1S/C13H14N2O2S/c14-12-6-8-13(9-7-12)18(16,17)15-10-11-4-2-1-3-5-11/h1-9,15H,10,14H2

InChI Key

ZHKXBELKPQXYEH-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)S(=O)(=O)NCc1ccccc1

InChI

InChI=1S/C13H14N2O2S/c14-12-6-8-13(9-7-12)18(16,17)15-10-11-4-2-1-3-5-11/h1-9,15H,10,14H2

Property Name	Value
Molecular Formula	C13H14N2O2S1
Molecular Weight	262.08
AlogP	1.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	72.19
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H14N2O2S1

Molecular Weight

262.08

AlogP

1.75

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

72.19

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	104-22-3
NORMAN SUSDAT
FDA SRS	AI9WDT80FQ
PubChem	66909
ChemSpider	60271.0

Resources

Reference

CAS NUMBER

104-22-3

NORMAN SUSDAT

FDA SRS

AI9WDT80FQ

PubChem

66909

ChemSpider

60271.0

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

BENZYLSULFAMIDE

Structure

Physicochemical Descriptors

Cross References