EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0066662

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0066662


InChI Key	LWMFAFLIWMPZSX-UHFFFAOYSA-N
Smiles	CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1
InChI	InChI=1S/C12H22N6/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10/h5-8H2,1-4H3,(H,13,14)(H,15,16)

InChI Key

LWMFAFLIWMPZSX-UHFFFAOYSA-N

Smiles

CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1

InChI

InChI=1S/C12H22N6/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10/h5-8H2,1-4H3,(H,13,14)(H,15,16)

Property Name	Value
Molecular Formula	C12H22N6
Molecular Weight	250.19
AlogP	1.0
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	73.5
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H22N6

Molecular Weight

250.19

AlogP

1.0

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

73.5

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	20858-12-2
NORMAN SUSDAT
PubChem	88715
ChemSpider	80050.0

Resources

Reference

CAS NUMBER

20858-12-2

NORMAN SUSDAT

PubChem

88715

ChemSpider

80050.0

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

1H-IMIDAZOLE, 2,2'-[AZOBIS(1-METHYLETHYLIDENE)]BIS[4,5-DIHYDRO-

Structure

Physicochemical Descriptors

Cross References