EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50YL4KP63A
EPA CompTox	DTXSID7063471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50YL4KP63A

EPA CompTox

DTXSID7063471


InChI Key	CPKHPYQIXCUKQJ-UHFFFAOYSA-N
Smiles	O=P(N1CCCCC1)(N1CCCCC1)N1CCCCC1
InChI	InChI=1S/C15H30N3OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H2

InChI Key

CPKHPYQIXCUKQJ-UHFFFAOYSA-N

Smiles

O=P(N1CCCCC1)(N1CCCCC1)N1CCCCC1

InChI

InChI=1S/C15H30N3OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H2

Property Name	Value
Molecular Formula	C15H30N3O1P1
Molecular Weight	299.21
AlogP	3.55
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	26.79
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H30N3O1P1

Molecular Weight

299.21

AlogP

3.55

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

26.79

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	4441-17-2
NORMAN SUSDAT
FDA SRS	50YL4KP63A
PubChem	78181
ChemSpider	70557.0

Resources

Reference

CAS NUMBER

4441-17-2

NORMAN SUSDAT

FDA SRS

50YL4KP63A

PubChem

78181

ChemSpider

70557.0

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

PIPERIDINE, 1,1',1''-PHOSPHINYLIDYNETRIS-

Structure

Physicochemical Descriptors

Cross References