EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4E4DY8HE66
EPA CompTox	DTXSID3061897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4E4DY8HE66

EPA CompTox

DTXSID3061897


InChI Key	OACSUWPJZKGHHK-UHFFFAOYSA-N
Smiles	O=P(OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1
InChI	InChI=1S/C21H21O4P/c22-26(23-16-19-10-4-1-5-11-19,24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15H,16-18H2

InChI Key

OACSUWPJZKGHHK-UHFFFAOYSA-N

Smiles

O=P(OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1

InChI

InChI=1S/C21H21O4P/c22-26(23-16-19-10-4-1-5-11-19,24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15H,16-18H2

Property Name	Value
Molecular Formula	C21H21O4P1
Molecular Weight	368.12
AlogP	5.74
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	44.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H21O4P1

Molecular Weight

368.12

AlogP

5.74

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

44.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	1707-92-2
NORMAN SUSDAT
FDA SRS	4E4DY8HE66
PubChem	74359
ChemSpider	66954.0

Resources

Reference

CAS NUMBER

1707-92-2

NORMAN SUSDAT

FDA SRS

4E4DY8HE66

PubChem

74359

ChemSpider

66954.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRIBENZYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References