EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RG8C57O2G9
EPA CompTox	DTXSID3069726

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RG8C57O2G9

EPA CompTox

DTXSID3069726


InChI Key	ALUDXYYRAJGCDC-UHFFFAOYSA-N
Smiles	O=S(=O)([O-])C=1C=CC=2OC(=[N+](C2C1)CC)C
InChI	InChI=1/C10H11NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-6H,3H2,1-2H3

InChI Key

ALUDXYYRAJGCDC-UHFFFAOYSA-N

Smiles

O=S(=O)([O-])C=1C=CC=2OC(=[N+](C2C1)CC)C

InChI

InChI=1/C10H11NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-6H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H12NO4S
Molecular Weight	241.04
AlogP	1.75
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	73.43
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H12NO4S

Molecular Weight

241.04

AlogP

1.75

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

73.43

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	63148-99-2
NORMAN SUSDAT
FDA SRS	RG8C57O2G9
PubChem	113074

Resources

Reference

CAS NUMBER

63148-99-2

NORMAN SUSDAT

FDA SRS

RG8C57O2G9

PubChem

113074

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-ETHYL-2-METHYL-5-SULPHONATOBENZOXAZOLIUM

Structure

Physicochemical Descriptors

Cross References