EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0072019

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0072019


InChI Key	GGYJFRFXNKBWKW-UHFFFAOYSA-N
Smiles	CCN(CCC#N)c1ccc(cc1)N=Nc1nc(SCCC(=O)OC)ns1
InChI	InChI=1S/C17H20N6O2S2/c1-3-23(11-4-10-18)14-7-5-13(6-8-14)20-21-16-19-17(22-27-16)26-12-9-15(24)25-2/h5-8H,3-4,9,11-12H2,1-2H3/b21-20+

InChI Key

GGYJFRFXNKBWKW-UHFFFAOYSA-N

Smiles

CCN(CCC#N)c1ccc(cc1)N=Nc1nc(SCCC(=O)OC)ns1

InChI

InChI=1S/C17H20N6O2S2/c1-3-23(11-4-10-18)14-7-5-13(6-8-14)20-21-16-19-17(22-27-16)26-12-9-15(24)25-2/h5-8H,3-4,9,11-12H2,1-2H3/b21-20+

Property Name	Value
Molecular Formula	C17H20N6O2S2
Molecular Weight	404.11
AlogP	4.35
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	103.83
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C17H20N6O2S2

Molecular Weight

404.11

AlogP

4.35

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

103.83

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	69929-15-3
NORMAN SUSDAT
PubChem	112347
ChemSpider	100704.0

Resources

Reference

CAS NUMBER

69929-15-3

NORMAN SUSDAT

PubChem

112347

ChemSpider

100704.0

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

PROPANOIC ACID, 3-[[5-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-1,2,4-THIADIAZOL-3-YL]THIO]-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References