EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MJ5J37YAW7
EPA CompTox	DTXSID8063416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MJ5J37YAW7

EPA CompTox

DTXSID8063416


InChI Key	VDLUATXFGISGEH-UHFFFAOYSA-N
Smiles	O=S(=O)([O-])C=1C=CC=2C=CC=CC2[N+]1CC
InChI	InChI=1/C11H11NO3S/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)16(13,14)15/h3-8H,2H2,1H3

InChI Key

VDLUATXFGISGEH-UHFFFAOYSA-N

Smiles

O=S(=O)([O-])C=1C=CC=2C=CC=CC2[N+]1CC

InChI

InChI=1/C11H11NO3S/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)16(13,14)15/h3-8H,2H2,1H3

Property Name	Value
Molecular Formula	C11H12NO3S
Molecular Weight	237.05
AlogP	1.05
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	61.08
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H12NO3S

Molecular Weight

237.05

AlogP

1.05

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

61.08

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	4329-91-3
NORMAN SUSDAT
FDA SRS	MJ5J37YAW7
PubChem	78028

Resources

Reference

CAS NUMBER

4329-91-3

NORMAN SUSDAT

FDA SRS

MJ5J37YAW7

PubChem

78028

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-ETHYL-2-SULPHONATOQUINOLINIUM

Structure

Physicochemical Descriptors

Cross References