EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1072008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1072008


InChI Key	YXOUIZKURYAMLM-UHFFFAOYSA-N
Smiles	CCCCCCCCNCCN(CCCCCCCC)CCN(CCCCCCCC)CCCCCCCC
InChI	InChI=1S/C36H77N3/c1-5-9-13-17-21-25-29-37-30-34-39(33-28-24-20-16-12-8-4)36-35-38(31-26-22-18-14-10-6-2)32-27-23-19-15-11-7-3/h37H,5-36H2,1-4H3

InChI Key

YXOUIZKURYAMLM-UHFFFAOYSA-N

Smiles

CCCCCCCCNCCN(CCCCCCCC)CCN(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/C36H77N3/c1-5-9-13-17-21-25-29-37-30-34-39(33-28-24-20-16-12-8-4)36-35-38(31-26-22-18-14-10-6-2)32-27-23-19-15-11-7-3/h37H,5-36H2,1-4H3

Property Name	Value
Molecular Formula	C36H77N3
Molecular Weight	551.61
AlogP	10.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	34.0
Polar Surface Area	18.51
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C36H77N3

Molecular Weight

551.61

AlogP

10.62

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

34.0

Polar Surface Area

18.51

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	69868-16-2
NORMAN SUSDAT
PubChem	112337
ChemSpider	100696.0

Resources

Reference

CAS NUMBER

69868-16-2

NORMAN SUSDAT

PubChem

112337

ChemSpider

100696.0

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

1,2-ETHANEDIAMINE, N,N,N'-TRIOCTYL-N'-[2-(OCTYLAMINO)ETHYL]-

Structure

Physicochemical Descriptors

Cross References