EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80884562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80884562


InChI Key	IRIIKYVSZMJVNX-UHFFFAOYSA-N
Smiles	N=1C(=NC(=NC1N2CC2C)N3CC3C)N4CC4C
InChI	InChI=1/C12H18N6/c1-7-4-16(7)10-13-11(17-5-8(17)2)15-12(14-10)18-6-9(18)3/h7-9H,4-6H2,1-3H3

InChI Key

IRIIKYVSZMJVNX-UHFFFAOYSA-N

Smiles

N=1C(=NC(=NC1N2CC2C)N3CC3C)N4CC4C

InChI

InChI=1/C12H18N6/c1-7-4-16(7)10-13-11(17-5-8(17)2)15-12(14-10)18-6-9(18)3/h7-9H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C12H18N6
Molecular Weight	246.16
AlogP	0.5
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	47.7
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H18N6

Molecular Weight

246.16

AlogP

0.5

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

47.7

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13009-91-1
NORMAN SUSDAT
PubChem	94344

Resources

Reference

CAS NUMBER

13009-91-1

NORMAN SUSDAT

PubChem

94344

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

2,4,6-TRIS(2-METHYLAZIRIDIN-1-YL)-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References