EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00240464

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00240464


InChI Key	IKKTUSZWZQTPMM-UHFFFAOYSA-N
Smiles	[O-][N+](=O)C1(Br)COC(CC2OCC(Br)(CO2)[N+](=O)[O-])OC1
InChI	InChI=1S/C9H12Br2N2O8/c10-8(12(14)15)2-18-6(19-3-8)1-7-20-4-9(11,5-21-7)13(16)17/h6-7H,1-5H2/t6-,7-,8-,9+

InChI Key

IKKTUSZWZQTPMM-UHFFFAOYSA-N

Smiles

[O-][N+](=O)C1(Br)COC(CC2OCC(Br)(CO2)[N+](=O)[O-])OC1

InChI

InChI=1S/C9H12Br2N2O8/c10-8(12(14)15)2-18-6(19-3-8)1-7-20-4-9(11,5-21-7)13(16)17/h6-7H,1-5H2/t6-,7-,8-,9+

Property Name	Value
Molecular Formula	C9H12Br2N2O8
Molecular Weight	433.9
AlogP	0.86
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	123.2
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C9H12Br2N2O8

Molecular Weight

433.9

AlogP

0.86

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

123.2

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94088-16-1
NORMAN SUSDAT
PubChem	44151852
ChemSpider	21166662.0

Resources

Reference

CAS NUMBER

94088-16-1

NORMAN SUSDAT

PubChem

44151852

ChemSpider

21166662.0

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...

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Last update: Monday, 3 November 2025

2,2'-METHYLENEBIS(5-BROMO-5-NITRO-1,3-DIOXANE)

Structure

Physicochemical Descriptors

Cross References