EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E66EU344PY
EPA CompTox	DTXSID5073084

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E66EU344PY

EPA CompTox

DTXSID5073084


InChI Key	LYBWJVKFJAIODE-UHFFFAOYSA-N
Smiles	NCCCN(CCCN)CCCCN(CCCN)CCCN
InChI	InChI=1S/C16H40N6/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20/h1-20H2

InChI Key

LYBWJVKFJAIODE-UHFFFAOYSA-N

Smiles

NCCCN(CCCN)CCCCN(CCCN)CCCN

InChI

InChI=1S/C16H40N6/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20/h1-20H2

Property Name	Value
Molecular Formula	C16H40N6
Molecular Weight	316.33
AlogP	-0.23
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	110.56
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H40N6

Molecular Weight

316.33

AlogP

-0.23

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

110.56

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	120239-63-6
NORMAN SUSDAT
FDA SRS	E66EU344PY
PubChem	4453621
ChemSpider	3652592.0

Resources

Reference

CAS NUMBER

120239-63-6

NORMAN SUSDAT

FDA SRS

E66EU344PY

PubChem

4453621

ChemSpider

3652592.0

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

1,4-BUTANEDIAMINE, N,N,N',N'-TETRAKIS(3-AMINOPROPYL)-

Structure

Physicochemical Descriptors

Cross References