EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AK3832XAM3
EPA CompTox	DTXSID90171591

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AK3832XAM3

EPA CompTox

DTXSID90171591


InChI Key	BIZZAMCVUWYVCZ-UHFFFAOYSA-N
Smiles	Cc1c(NS(=O)(=O)c2ccccc2)cccc1
InChI	InChI=1S/C13H13NO2S/c1-11-7-5-6-10-13(11)14-17(15,16)12-8-3-2-4-9-12/h2-10,14H,1H3

InChI Key

BIZZAMCVUWYVCZ-UHFFFAOYSA-N

Smiles

Cc1c(NS(=O)(=O)c2ccccc2)cccc1

InChI

InChI=1S/C13H13NO2S/c1-11-7-5-6-10-13(11)14-17(15,16)12-8-3-2-4-9-12/h2-10,14H,1H3

Property Name	Value
Molecular Formula	C13H13N1O2S1
Molecular Weight	247.07
AlogP	2.8
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.17
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H13N1O2S1

Molecular Weight

247.07

AlogP

2.8

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.17

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	18457-86-8
NORMAN SUSDAT
FDA SRS	AK3832XAM3
PubChem	87657
ChemSpider	79080.0

Resources

Reference

CAS NUMBER

18457-86-8

NORMAN SUSDAT

FDA SRS

AK3832XAM3

PubChem

87657

ChemSpider

79080.0

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

BENZENESULFONO-O-TOLUIDIDE

Structure

Physicochemical Descriptors

Cross References