EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WX75SQL8ZF
EPA CompTox	DTXSID7061485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WX75SQL8ZF

EPA CompTox

DTXSID7061485


InChI Key	IIHPVYJPDKJYOU-UHFFFAOYSA-N
Smiles	CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3

InChI Key

IIHPVYJPDKJYOU-UHFFFAOYSA-N

Smiles

CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3

Property Name	Value
Molecular Formula	C22H21O2P1
Molecular Weight	348.13
AlogP	3.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H21O2P1

Molecular Weight

348.13

AlogP

3.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	1099-45-2
NORMAN SUSDAT
FDA SRS	WX75SQL8ZF
PubChem	70670
ChemSpider	63836.0

Resources

Reference

CAS NUMBER

1099-45-2

NORMAN SUSDAT

FDA SRS

WX75SQL8ZF

PubChem

70670

ChemSpider

63836.0

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

ACETIC ACID, (TRIPHENYLPHOSPHORANYLIDENE)-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References