EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YF99DU9BZL
EPA CompTox	DTXSID10171770

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YF99DU9BZL

EPA CompTox

DTXSID10171770


InChI Key	GNOXQMPUXDWYPS-UHFFFAOYSA-N
Smiles	Nc1nc(Cc2ccccc2)nc(N)n1
InChI	InChI=1S/C10H11N5/c11-9-13-8(14-10(12)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,11,12,13,14,15)

InChI Key

GNOXQMPUXDWYPS-UHFFFAOYSA-N

Smiles

Nc1nc(Cc2ccccc2)nc(N)n1

InChI

InChI=1S/C10H11N5/c11-9-13-8(14-10(12)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,11,12,13,14,15)

Property Name	Value
Molecular Formula	C10H11N5
Molecular Weight	201.1
AlogP	0.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	92.17
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H11N5

Molecular Weight

201.1

AlogP

0.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

92.17

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1853-88-9
NORMAN SUSDAT
FDA SRS	YF99DU9BZL
PubChem	15819
ChemSpider	15040.0

Resources

Reference

CAS NUMBER

1853-88-9

NORMAN SUSDAT

FDA SRS

YF99DU9BZL

PubChem

15819

ChemSpider

15040.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-BENZYL-1,3,5-TRIAZINE-2,4-DIAMINE

Structure

Physicochemical Descriptors

Cross References