EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S5Q9VQB3E9
EPA CompTox	DTXSID9066702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S5Q9VQB3E9

EPA CompTox

DTXSID9066702


InChI Key	BZCCQQSAVSKZCV-UHFFFAOYSA-N
Smiles	CC(Cc1nc(N)nc(N)n1)Cc1nc(N)nc(N)n1
InChI	InChI=1S/C10H16N10/c1-4(2-5-15-7(11)19-8(12)16-5)3-6-17-9(13)20-10(14)18-6/h4H,2-3H2,1H3,(H4,11,12,15,16,19)(H4,13,14,17,18,20)

InChI Key

BZCCQQSAVSKZCV-UHFFFAOYSA-N

Smiles

CC(Cc1nc(N)nc(N)n1)Cc1nc(N)nc(N)n1

InChI

InChI=1S/C10H16N10/c1-4(2-5-15-7(11)19-8(12)16-5)3-6-17-9(13)20-10(14)18-6/h4H,2-3H2,1H3,(H4,11,12,15,16,19)(H4,13,14,17,18,20)

Property Name	Value
Molecular Formula	C10H16N10
Molecular Weight	276.16
AlogP	-1.87
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	184.34
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H16N10

Molecular Weight

276.16

AlogP

-1.87

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

184.34

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	21402-12-0
NORMAN SUSDAT
FDA SRS	S5Q9VQB3E9
PubChem	88887
ChemSpider	80206.0

Resources

Reference

CAS NUMBER

21402-12-0

NORMAN SUSDAT

FDA SRS

S5Q9VQB3E9

PubChem

88887

ChemSpider

80206.0

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

1,3,5-TRIAZINE-2,4-DIAMINE, 6,6'-(2-METHYL-1,3-PROPANEDIYL)BIS-

Structure

Physicochemical Descriptors

Cross References