EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070351

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070351


InChI Key	UYTGGRJPWFSBEV-UHFFFAOYSA-N
Smiles	CCNc1c(NCC)nc2ccccc2n1
InChI	InChI=1S/C12H16N4/c1-3-13-11-12(14-4-2)16-10-8-6-5-7-9(10)15-11/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16)

InChI Key

UYTGGRJPWFSBEV-UHFFFAOYSA-N

Smiles

CCNc1c(NCC)nc2ccccc2n1

InChI

InChI=1S/C12H16N4/c1-3-13-11-12(14-4-2)16-10-8-6-5-7-9(10)15-11/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16)

Property Name	Value
Molecular Formula	C12H16N4
Molecular Weight	216.14
AlogP	2.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	49.84
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H16N4

Molecular Weight

216.14

AlogP

2.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

49.84

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	65776-63-8
NORMAN SUSDAT
PubChem	105206
ChemSpider	94906.0

Resources

Reference

CAS NUMBER

65776-63-8

NORMAN SUSDAT

PubChem

105206

ChemSpider

94906.0

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

2,3-QUINOXALINEDIAMINE, N,N'-DIETHYL-

Structure

Physicochemical Descriptors

Cross References