EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID5070311

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID5070311


InChI Key	MPRREXQEDRAEKG-UHFFFAOYSA-L
Smiles	[K+].[K+].O=P([O-])([O-])OCCOC=1C=CC=CC1
InChI	InChI=1/C8H11O5P.2K/c9-14(10,11)13-7-6-12-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H2,9,10,11);;/q;2*+1/p-2

InChI Key

MPRREXQEDRAEKG-UHFFFAOYSA-L

Smiles

[K+].[K+].O=P([O-])([O-])OCCOC=1C=CC=CC1

InChI

InChI=1/C8H11O5P.2K/c9-14(10,11)13-7-6-12-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H2,9,10,11);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C8H11O5P
Molecular Weight	293.95
AlogP	-6.08
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	81.65
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H11O5P

Molecular Weight

293.95

AlogP

-6.08

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

81.65

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	65379-23-9
NORMAN SUSDAT
PubChem	103372

Resources

Reference

CAS NUMBER

65379-23-9

NORMAN SUSDAT

PubChem

103372

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

DIPOTASSIUM 2-PHENOXYETHYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References