EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FD3S8FKZ6Z
EPA CompTox	DTXSID30179970

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FD3S8FKZ6Z

EPA CompTox

DTXSID30179970


InChI Key	YZVJFFKAKLWXOE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCc1nc(N)nc(N)n1
InChI	InChI=1S/C20H39N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19(21)25-20(22)24-18/h2-17H2,1H3,(H4,21,22,23,24,25)

InChI Key

YZVJFFKAKLWXOE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCc1nc(N)nc(N)n1

InChI

InChI=1S/C20H39N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19(21)25-20(22)24-18/h2-17H2,1H3,(H4,21,22,23,24,25)

Property Name	Value
Molecular Formula	C20H39N5
Molecular Weight	349.32
AlogP	5.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	92.17
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H39N5

Molecular Weight

349.32

AlogP

5.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

92.17

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	2533-20-2
NORMAN SUSDAT
FDA SRS	FD3S8FKZ6Z
PubChem	17329
ChemSpider	16399.0

Resources

Reference

CAS NUMBER

2533-20-2

NORMAN SUSDAT

FDA SRS

FD3S8FKZ6Z

PubChem

17329

ChemSpider

16399.0

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-HEPTADECYL-1,3,5-TRIAZINE-2,4-DIAMINE

Structure

Physicochemical Descriptors

Cross References