EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X0MK46CVRB
EPA CompTox	DTXSID90180946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X0MK46CVRB

EPA CompTox

DTXSID90180946


InChI Key	DKVNAGXPRSYHLB-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1
InChI	InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H

InChI Key

DKVNAGXPRSYHLB-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1

InChI

InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H

Property Name	Value
Molecular Formula	C13H9N3O2S1
Molecular Weight	271.04
AlogP	4.07
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	67.53
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H9N3O2S1

Molecular Weight

271.04

AlogP

4.07

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

67.53

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	26328-53-0
NORMAN SUSDAT
FDA SRS	X0MK46CVRB

Resources

Reference

CAS NUMBER

26328-53-0

NORMAN SUSDAT

FDA SRS

X0MK46CVRB

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

AMOSCANATE

Structure

Physicochemical Descriptors

Cross References