EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10234713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10234713


InChI Key	KQMUNPGDNRFCHU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOP(=O)(OCCN)OCCN
InChI	InChI=1S/C22H49N2O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-29(25,27-21-18-23)28-22-19-24/h2-24H2,1H3

InChI Key

KQMUNPGDNRFCHU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOP(=O)(OCCN)OCCN

InChI

InChI=1S/C22H49N2O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-29(25,27-21-18-23)28-22-19-24/h2-24H2,1H3

Property Name	Value
Molecular Formula	C22H49N2O4P1
Molecular Weight	436.34
AlogP	6.32
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	96.8
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H49N2O4P1

Molecular Weight

436.34

AlogP

6.32

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

96.8

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	85508-18-5
NORMAN SUSDAT
PubChem	3020764
ChemSpider	2287565.0

Resources

Reference

CAS NUMBER

85508-18-5

NORMAN SUSDAT

PubChem

3020764

ChemSpider

2287565.0

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

BIS(2-AMINOETHYL) OCTADECYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References