EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	880RIW1DED
EPA CompTox	DTXSID4048696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

880RIW1DED

EPA CompTox

DTXSID4048696


InChI Key	FFJIWWBSBCOKLS-UHFFFAOYSA-N
Smiles	CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChI	InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)

InChI Key

FFJIWWBSBCOKLS-UHFFFAOYSA-N

Smiles

CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1

InChI

InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)

Property Name	Value
Molecular Formula	C12H14N4O3S1
Molecular Weight	294.08
AlogP	1.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	107.2
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H14N4O3S1

Molecular Weight

294.08

AlogP

1.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

107.2

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	963-14-4
NORMAN SUSDAT
FDA SRS	880RIW1DED
PubChem	13755
ChemSpider	13158.0

Resources

Reference

CAS NUMBER

963-14-4

NORMAN SUSDAT

FDA SRS

880RIW1DED

PubChem

13755

ChemSpider

13158.0

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

SULFAETHOXYPYRIDAZINE

Structure

Physicochemical Descriptors

Cross References