EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6W4PV7R4TL
EPA CompTox	DTXSID80239735

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6W4PV7R4TL

EPA CompTox

DTXSID80239735


InChI Key	NAPBLZKQMLMWHK-UHFFFAOYSA-N
Smiles	CCCCCCCCN(CCN)CCN
InChI	InChI=1S/C12H29N3/c1-2-3-4-5-6-7-10-15(11-8-13)12-9-14/h2-14H2,1H3

InChI Key

NAPBLZKQMLMWHK-UHFFFAOYSA-N

Smiles

CCCCCCCCN(CCN)CCN

InChI

InChI=1S/C12H29N3/c1-2-3-4-5-6-7-10-15(11-8-13)12-9-14/h2-14H2,1H3

Property Name	Value
Molecular Formula	C12H29N3
Molecular Weight	215.24
AlogP	1.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	55.28
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H29N3

Molecular Weight

215.24

AlogP

1.57

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

55.28

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	93839-35-1
NORMAN SUSDAT
FDA SRS	6W4PV7R4TL
PubChem	3022538
ChemSpider	73703.0

Resources

Reference

CAS NUMBER

93839-35-1

NORMAN SUSDAT

FDA SRS

6W4PV7R4TL

PubChem

3022538

ChemSpider

73703.0

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

N-(2-AMINOETHYL)-N-OCTYLETHYLENEDIAMINE

Structure

Physicochemical Descriptors

Cross References