EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	770KB1W9T8

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

770KB1W9T8


InChI Key	RFAYUIIWPKWNKY-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc(c1)C2CN3CCSC3=N2
InChI	InChI=1S/C11H11N3O2S/c15-14(16)9-3-1-2-8(6-9)10-7-13-4-5-17-11(13)12-10/h1-3,6,10H,4-5,7H2

InChI Key

RFAYUIIWPKWNKY-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc(c1)C2CN3CCSC3=N2

InChI

InChI=1S/C11H11N3O2S/c15-14(16)9-3-1-2-8(6-9)10-7-13-4-5-17-11(13)12-10/h1-3,6,10H,4-5,7H2

Property Name	Value
Molecular Formula	C11H11N3O2S1
Molecular Weight	249.06
AlogP	2.05
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	58.74
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H11N3O2S1

Molecular Weight

249.06

AlogP

2.05

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

58.74

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	6363-02-6
NORMAN SUSDAT
FDA SRS	770KB1W9T8

Resources

Reference

CAS NUMBER

6363-02-6

NORMAN SUSDAT

FDA SRS

770KB1W9T8

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

NITRAMISOLE

Structure

Physicochemical Descriptors

Cross References