EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3069011

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3069011


InChI Key	FOQLIEMCOIMRME-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cnc(s1)N=Nc1ccc(cc1)N(CCCc1ccccc1)CCC#N
InChI	InChI=1S/C21H20N6O2S/c22-13-5-15-26(14-4-8-17-6-2-1-3-7-17)19-11-9-18(10-12-19)24-25-21-23-16-20(30-21)27(28)29/h1-3,6-7,9-12,16H,4-5,8,14-15H2/b25-24-

InChI Key

FOQLIEMCOIMRME-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cnc(s1)N=Nc1ccc(cc1)N(CCCc1ccccc1)CCC#N

InChI

InChI=1S/C21H20N6O2S/c22-13-5-15-26(14-4-8-17-6-2-1-3-7-17)19-11-9-18(10-12-19)24-25-21-23-16-20(30-21)27(28)29/h1-3,6-7,9-12,16H,4-5,8,14-15H2/b25-24-

Property Name	Value
Molecular Formula	C21H20N6O2S1
Molecular Weight	420.14
AlogP	5.82
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	107.78
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H20N6O2S1

Molecular Weight

420.14

AlogP

5.82

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

107.78

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	55296-90-7
NORMAN SUSDAT
PubChem	171430
ChemSpider	149868.0

Resources

Reference

CAS NUMBER

55296-90-7

NORMAN SUSDAT

PubChem

171430

ChemSpider

149868.0

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

PROPANENITRILE, 3-[[4-[(5-NITRO-2-THIAZOLYL)AZO]PHENYL](3-PHENYLPROPYL)AMINO]-

Structure

Physicochemical Descriptors

Cross References