EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1069455

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1069455


InChI Key	UASQAKNFTHVEDR-UHFFFAOYSA-N
Smiles	BrCC(CBr)(CBr)COP1(=O)OCC2(CO1)COP(=O)(OCC(CBr)(CBr)CBr)OC2
InChI	InChI=1S/C15H24Br6O8P2/c16-1-13(2-17,3-18)7-24-30(22)26-9-15(10-27-30)11-28-31(23,29-12-15)25-8-14(4-19,5-20)6-21/h1-12H2/t15-,30-,31-/m1/s1

InChI Key

UASQAKNFTHVEDR-UHFFFAOYSA-N

Smiles

BrCC(CBr)(CBr)COP1(=O)OCC2(CO1)COP(=O)(OCC(CBr)(CBr)CBr)OC2

InChI

InChI=1S/C15H24Br6O8P2/c16-1-13(2-17,3-18)7-24-30(22)26-9-15(10-27-30)11-28-31(23,29-12-15)25-8-14(4-19,5-20)6-21/h1-12H2/t15-,30-,31-/m1/s1

Property Name	Value
Molecular Formula	C15H24Br6O8P2
Molecular Weight	867.6
AlogP	6.66
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	12.0
Polar Surface Area	89.52
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C15H24Br6O8P2

Molecular Weight

867.6

AlogP

6.66

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

12.0

Polar Surface Area

89.52

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	61090-89-9
NORMAN SUSDAT
PubChem	109053
ChemSpider	98064.0

Resources

Reference

CAS NUMBER

61090-89-9

NORMAN SUSDAT

PubChem

109053

ChemSpider

98064.0

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

2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE, 3,9-BIS[3-BROMO-2,2-BIS(BROMOMETHYL)PROPOXY]-, 3,9-DIOXIDE

Structure

Physicochemical Descriptors

Cross References