EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E75HB7P3HY
EPA CompTox	DTXSID00165224

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E75HB7P3HY

EPA CompTox

DTXSID00165224


InChI Key	UQDBUNOBHAOPPJ-UHFFFAOYSA-N
Smiles	s1c(nnc1c1ccncc1)c1ccncc1
InChI	InChI=1S/C12H8N4S/c1-5-13-6-2-9(1)11-15-16-12(17-11)10-3-7-14-8-4-10/h1-8H

InChI Key

UQDBUNOBHAOPPJ-UHFFFAOYSA-N

Smiles

s1c(nnc1c1ccncc1)c1ccncc1

InChI

InChI=1S/C12H8N4S/c1-5-13-6-2-9(1)11-15-16-12(17-11)10-3-7-14-8-4-10/h1-8H

Property Name	Value
Molecular Formula	C12H8N4S1
Molecular Weight	240.05
AlogP	2.66
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	51.56
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H8N4S1

Molecular Weight

240.05

AlogP

2.66

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

51.56

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	15311-09-8
NORMAN SUSDAT
FDA SRS	E75HB7P3HY
PubChem	84870
ChemSpider	76561.0

Resources

Reference

CAS NUMBER

15311-09-8

NORMAN SUSDAT

FDA SRS

E75HB7P3HY

PubChem

84870

ChemSpider

76561.0

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

PYRIDINE, 4,4'-(1,3,4-THIADIAZOLE-2,5-DIYL)DI-

Structure

Physicochemical Descriptors

Cross References