EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50199832

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50199832


InChI Key	DOMZGECNJWVKAM-UHFFFAOYSA-N
Smiles	CCOP(=O)(C[NH+]1CCCC1)OCC
InChI	InChI=1S/C9H20NO3P/c1-3-12-14(11,13-4-2)9-10-7-5-6-8-10/h3-9H2,1-2H3

InChI Key

DOMZGECNJWVKAM-UHFFFAOYSA-N

Smiles

CCOP(=O)(C[NH+]1CCCC1)OCC

InChI

InChI=1S/C9H20NO3P/c1-3-12-14(11,13-4-2)9-10-7-5-6-8-10/h3-9H2,1-2H3

Property Name	Value
Molecular Formula	C9H20N1O3P1
Molecular Weight	221.12
AlogP	2.31
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	38.77
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H20N1O3P1

Molecular Weight

221.12

AlogP

2.31

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

38.77

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	51868-96-3
NORMAN SUSDAT
PubChem	103998
ChemSpider	71035.0

Resources

Reference

CAS NUMBER

51868-96-3

NORMAN SUSDAT

PubChem

103998

ChemSpider

71035.0

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

DIETHYL (PYRROLIDIN-1-YLMETHYL)PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References