EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W09Q34ON6J
EPA CompTox	DTXSID4026216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W09Q34ON6J

EPA CompTox

DTXSID4026216


InChI Key	RMLPZKRPSQVRAB-UHFFFAOYSA-N
Smiles	Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1
InChI	InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3

InChI Key

RMLPZKRPSQVRAB-UHFFFAOYSA-N

Smiles

Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1

InChI

InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3

Property Name	Value
Molecular Formula	C21H21O4P1
Molecular Weight	368.12
AlogP	6.26
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	44.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H21O4P1

Molecular Weight

368.12

AlogP

6.26

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

44.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	563-04-2
NORMAN SUSDAT
FDA SRS	W09Q34ON6J
PubChem	11232
ChemSpider	10758.0

Resources

Reference

CAS NUMBER

563-04-2

NORMAN SUSDAT

FDA SRS

W09Q34ON6J

PubChem

11232

ChemSpider

10758.0

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

TRI-M-TOLYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References