EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID301006066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID301006066


InChI Key	CYRYFJMOBJULDQ-UHFFFAOYSA-N
Smiles	O=P(OCCN)(OCCN)OCCCCCCCCCCCCCCCC
InChI	InChI=1/C20H45N2O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-27(23,25-19-16-21)26-20-17-22/h2-22H2,1H3

InChI Key

CYRYFJMOBJULDQ-UHFFFAOYSA-N

Smiles

O=P(OCCN)(OCCN)OCCCCCCCCCCCCCCCC

InChI

InChI=1/C20H45N2O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-27(23,25-19-16-21)26-20-17-22/h2-22H2,1H3

Property Name	Value
Molecular Formula	C20H45N2O4P
Molecular Weight	408.31
AlogP	5.54
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	96.8
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H45N2O4P

Molecular Weight

408.31

AlogP

5.54

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

96.8

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	85508-17-4
NORMAN SUSDAT
PubChem	3020763

Resources

Reference

CAS NUMBER

85508-17-4

NORMAN SUSDAT

PubChem

3020763

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

BIS(2-AMINOETHYL) HEXADECYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References