EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9CA7X98HXU
EPA CompTox	DTXSID5029136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9CA7X98HXU

EPA CompTox

DTXSID5029136


InChI Key	BQGRVFPPZJPWPB-UHFFFAOYSA-N
Smiles	CCN(Cc1cccc(c1)S(=O)(=O)O)c1ccccc1
InChI	InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)

InChI Key

BQGRVFPPZJPWPB-UHFFFAOYSA-N

Smiles

CCN(Cc1cccc(c1)S(=O)(=O)O)c1ccccc1

InChI

InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)

Property Name	Value
Molecular Formula	C15H17N1O3S1
Molecular Weight	291.09
AlogP	2.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	57.61
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H17N1O3S1

Molecular Weight

291.09

AlogP

2.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

57.61

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	101-11-1
NORMAN SUSDAT
FDA SRS	9CA7X98HXU
PubChem	66858
ChemSpider	60222.0

Resources

Reference

CAS NUMBER

101-11-1

NORMAN SUSDAT

FDA SRS

9CA7X98HXU

PubChem

66858

ChemSpider

60222.0

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

3-((ETHYLPHENYLAMINO)METHYL)BENZENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References