EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NF7VU86PKL
EPA CompTox	DTXSID20234709

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NF7VU86PKL

EPA CompTox

DTXSID20234709


InChI Key	HZNODAMWRWZWQI-UHFFFAOYSA-N
Smiles	CCCCCCCCOP(=O)(OCCN)OCCN
InChI	InChI=1S/C12H29N2O4P/c1-2-3-4-5-6-7-10-16-19(15,17-11-8-13)18-12-9-14/h2-14H2,1H3

InChI Key

HZNODAMWRWZWQI-UHFFFAOYSA-N

Smiles

CCCCCCCCOP(=O)(OCCN)OCCN

InChI

InChI=1S/C12H29N2O4P/c1-2-3-4-5-6-7-10-16-19(15,17-11-8-13)18-12-9-14/h2-14H2,1H3

Property Name	Value
Molecular Formula	C12H29N2O4P1
Molecular Weight	296.19
AlogP	2.42
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	96.8
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H29N2O4P1

Molecular Weight

296.19

AlogP

2.42

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

96.8

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85508-13-0
NORMAN SUSDAT
FDA SRS	NF7VU86PKL
PubChem	3020759
ChemSpider	2287560.0

Resources

Reference

CAS NUMBER

85508-13-0

NORMAN SUSDAT

FDA SRS

NF7VU86PKL

PubChem

3020759

ChemSpider

2287560.0

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) OCTYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References