EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2A1OL5D4U2
EPA CompTox	DTXSID30153058

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2A1OL5D4U2

EPA CompTox

DTXSID30153058


InChI Key	ZAYUOSICZWFJSW-UHFFFAOYSA-N
Smiles	O=S1(=O)c2ccccc2Nc2ccccc12
InChI	InChI=1S/C12H9NO2S/c14-16(15)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)16/h1-8,13H

InChI Key

ZAYUOSICZWFJSW-UHFFFAOYSA-N

Smiles

O=S1(=O)c2ccccc2Nc2ccccc12

InChI

InChI=1S/C12H9NO2S/c14-16(15)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)16/h1-8,13H

Property Name	Value
Molecular Formula	C12H9N1O2S1
Molecular Weight	231.04
AlogP	2.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	46.17
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H9N1O2S1

Molecular Weight

231.04

AlogP

2.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

46.17

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1209-66-1
NORMAN SUSDAT
FDA SRS	2A1OL5D4U2
PubChem	71024
ChemSpider	64184.0

Resources

Reference

CAS NUMBER

1209-66-1

NORMAN SUSDAT

FDA SRS

2A1OL5D4U2

PubChem

71024

ChemSpider

64184.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PHENOTHIAZINE 5,5-DIOXIDE

Structure

Physicochemical Descriptors

Cross References