EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D9MZ753Q8K
EPA CompTox	DTXSID6062549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D9MZ753Q8K

EPA CompTox

DTXSID6062549


InChI Key	NTNUDYROPUKXNA-UHFFFAOYSA-N
Smiles	COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3

InChI Key

NTNUDYROPUKXNA-UHFFFAOYSA-N

Smiles

COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3

Property Name	Value
Molecular Formula	C21H19O2P1
Molecular Weight	334.11
AlogP	2.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H19O2P1

Molecular Weight

334.11

AlogP

2.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	2605-67-6
NORMAN SUSDAT
FDA SRS	D9MZ753Q8K
PubChem	17453
ChemSpider	16508.0

Resources

Reference

CAS NUMBER

2605-67-6

NORMAN SUSDAT

FDA SRS

D9MZ753Q8K

PubChem

17453

ChemSpider

16508.0

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)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References