EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZTR68NHJ9T
EPA CompTox	DTXSID8065030

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZTR68NHJ9T

EPA CompTox

DTXSID8065030


InChI Key	AXWKGBIMVDATLR-UHFFFAOYSA-N
Smiles	O=S(=O)(N1CC1)c1ccccc1
InChI	InChI=1S/C8H9NO2S/c10-12(11,9-6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2

InChI Key

AXWKGBIMVDATLR-UHFFFAOYSA-N

Smiles

O=S(=O)(N1CC1)c1ccccc1

InChI

InChI=1S/C8H9NO2S/c10-12(11,9-6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2

Property Name	Value
Molecular Formula	C8H9N1O2S1
Molecular Weight	183.04
AlogP	0.69
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	37.15
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N1O2S1

Molecular Weight

183.04

AlogP

0.69

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

37.15

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	10302-15-5
NORMAN SUSDAT
FDA SRS	ZTR68NHJ9T
PubChem	25141
ChemSpider	23486.0

Resources

Reference

CAS NUMBER

10302-15-5

NORMAN SUSDAT

FDA SRS

ZTR68NHJ9T

PubChem

25141

ChemSpider

23486.0

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

AZIRIDINE, 1-(PHENYLSULFONYL)-

Structure

Physicochemical Descriptors

Cross References