EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70176246

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70176246


InChI Key	YVQGTGVCLMMSTL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCNc1nc(N)nc(N)n1
InChI	InChI=1S/C21H42N6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-26-19(22)25-20(23)27-21/h2-18H2,1H3,(H5,22,23,24,25,26,27)

InChI Key

YVQGTGVCLMMSTL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCNc1nc(N)nc(N)n1

InChI

InChI=1S/C21H42N6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-26-19(22)25-20(23)27-21/h2-18H2,1H3,(H5,22,23,24,25,26,27)

Property Name	Value
Molecular Formula	C21H42N6
Molecular Weight	378.35
AlogP	4.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	17.0
Polar Surface Area	107.43
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H42N6

Molecular Weight

378.35

AlogP

4.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

17.0

Polar Surface Area

107.43

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	21840-04-0
NORMAN SUSDAT
PubChem	89073
ChemSpider	80375.0

Resources

Reference

CAS NUMBER

21840-04-0

NORMAN SUSDAT

PubChem

89073

ChemSpider

80375.0

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

N-OCTADECYL-1,3,5-TRIAZINE-2,4,6-TRIAMINE

Structure

Physicochemical Descriptors

Cross References