EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WO1EVC302B
EPA CompTox	DTXSID5022221

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WO1EVC302B

EPA CompTox

DTXSID5022221


InChI Key	DQRKTVIJNCVZAX-UHFFFAOYSA-N
Smiles	C(Cc1ccncc1)c1ccncc1
InChI	InChI=1S/C12H12N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H2

InChI Key

DQRKTVIJNCVZAX-UHFFFAOYSA-N

Smiles

C(Cc1ccncc1)c1ccncc1

InChI

InChI=1S/C12H12N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H2

Property Name	Value
Molecular Formula	C12H12N2
Molecular Weight	184.1
AlogP	2.26
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	25.78
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12N2

Molecular Weight

184.1

AlogP

2.26

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

25.78

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	4916-57-8
NORMAN SUSDAT
FDA SRS	WO1EVC302B
PubChem	78630
ChemSpider	70987.0

Resources

Reference

CAS NUMBER

4916-57-8

NORMAN SUSDAT

FDA SRS

WO1EVC302B

PubChem

78630

ChemSpider

70987.0

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...

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Last update: Monday, 3 November 2025

1,2-BIS(4-PYRIDYL)ETHANE

Structure

Physicochemical Descriptors

Cross References