EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6066020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6066020


InChI Key	RFINSRZFFYSEDU-UHFFFAOYSA-N
Smiles	CCCCCCCCNCCN(CCCCCCCC)CCNCCCCCCCC
InChI	InChI=1S/C28H61N3/c1-4-7-10-13-16-19-22-29-24-27-31(26-21-18-15-12-9-6-3)28-25-30-23-20-17-14-11-8-5-2/h29-30H,4-28H2,1-3H3

InChI Key

RFINSRZFFYSEDU-UHFFFAOYSA-N

Smiles

CCCCCCCCNCCN(CCCCCCCC)CCNCCCCCCCC

InChI

InChI=1S/C28H61N3/c1-4-7-10-13-16-19-22-29-24-27-31(26-21-18-15-12-9-6-3)28-25-30-23-20-17-14-11-8-5-2/h29-30H,4-28H2,1-3H3

Property Name	Value
Molecular Formula	C28H61N3
Molecular Weight	439.49
AlogP	7.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	27.0
Polar Surface Area	27.3
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C28H61N3

Molecular Weight

439.49

AlogP

7.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

27.0

Polar Surface Area

27.3

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	16171-74-7
NORMAN SUSDAT
PubChem	85313
ChemSpider	76942.0

Resources

Reference

CAS NUMBER

16171-74-7

NORMAN SUSDAT

PubChem

85313

ChemSpider

76942.0

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...

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Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References