EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	623D276YUV
EPA CompTox	DTXSID40185022

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

623D276YUV

EPA CompTox

DTXSID40185022


InChI Key	WMEJWPBOSMFMII-UHFFFAOYSA-N
Smiles	Brc1cc(Br)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChI	InChI=1S/C18H13Br2O4P/c19-14-11-12-18(17(20)13-14)24-25(21,22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13H

InChI Key

WMEJWPBOSMFMII-UHFFFAOYSA-N

Smiles

Brc1cc(Br)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1

InChI

InChI=1S/C18H13Br2O4P/c19-14-11-12-18(17(20)13-14)24-25(21,22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13H

Property Name	Value
Molecular Formula	C18H13Br2O4P1
Molecular Weight	481.89
AlogP	6.86
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	44.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H13Br2O4P1

Molecular Weight

481.89

AlogP

6.86

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

44.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	31066-45-2
NORMAN SUSDAT
FDA SRS	623D276YUV
PubChem	3015532
ChemSpider	2283659.0

Resources

Reference

CAS NUMBER

31066-45-2

NORMAN SUSDAT

FDA SRS

623D276YUV

PubChem

3015532

ChemSpider

2283659.0

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

2,4-DIBROMOPHENYL DIPHENYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References