EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
UNII	YX089CPS05
EPA CompTox	DTXSID3024944

Keyword(s):

Surfactants

Molecule Category

Free-form

UNII

YX089CPS05

EPA CompTox

DTXSID3024944


InChI Key	TZRCUJQTBXZZIT-UHFFFAOYSA-N
Smiles	CC(C#N)(C(CC#N)Br)Br
InChI	InChI=1S/C6H6Br2N2/c1-6(8,4-10)5(7)2-3-9/h5H,2H2,1H3

InChI Key

TZRCUJQTBXZZIT-UHFFFAOYSA-N

Smiles

CC(C#N)(C(CC#N)Br)Br

InChI

InChI=1S/C6H6Br2N2/c1-6(8,4-10)5(7)2-3-9/h5H,2H2,1H3

Property Name	Value
Molecular Formula	C6H6Br2N2
Molecular Weight	263.89
AlogP	2.34
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	47.58
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H6Br2N2

Molecular Weight

263.89

AlogP

2.34

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

47.58

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	35691-65-7
NORMAN SUSDAT
FDA SRS	YX089CPS05
PubChem	23623795
ChemSpider	19968727.0

Resources

Reference

CAS NUMBER

35691-65-7

NORMAN SUSDAT

FDA SRS

YX089CPS05

PubChem

23623795

ChemSpider

19968727.0

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

METHYLDIBROMOGLUTARONITRILE

Structure

Physicochemical Descriptors

Cross References