EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J4C2GPU7SZ
EPA CompTox	DTXSID20195609

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J4C2GPU7SZ

EPA CompTox

DTXSID20195609


InChI Key	QCKXXSXQSXPTAV-UHFFFAOYSA-N
Smiles	COP1(=O)OCC(CBr)(CBr)CO1
InChI	InChI=1S/C6H11Br2O4P/c1-10-13(9)11-4-6(2-7,3-8)5-12-13/h2-5H2,1H3

InChI Key

QCKXXSXQSXPTAV-UHFFFAOYSA-N

Smiles

COP1(=O)OCC(CBr)(CBr)CO1

InChI

InChI=1S/C6H11Br2O4P/c1-10-13(9)11-4-6(2-7,3-8)5-12-13/h2-5H2,1H3

Property Name	Value
Molecular Formula	C6H11Br2O4P1
Molecular Weight	335.88
AlogP	2.56
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	44.76
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H11Br2O4P1

Molecular Weight

335.88

AlogP

2.56

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

44.76

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	42983-36-8
NORMAN SUSDAT
FDA SRS	J4C2GPU7SZ
PubChem	6451946
ChemSpider	4954392.0

Resources

Reference

CAS NUMBER

42983-36-8

NORMAN SUSDAT

FDA SRS

J4C2GPU7SZ

PubChem

6451946

ChemSpider

4954392.0

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

5,5-BIS(BROMOMETHYL)-2-METHOXY-1,3,2-DIOXAPHOSPHORINANE 2-OXIDE

Structure

Physicochemical Descriptors

Cross References