EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GUC2HQW3JD
EPA CompTox	DTXSID60189300

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GUC2HQW3JD

EPA CompTox

DTXSID60189300


InChI Key	YQDJZASWOJHHGY-UHFFFAOYSA-N
Smiles	N#CC1=CC=C(C=C1Br)C(F)(F)F
InChI	InChI=1/C8H3BrF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H

InChI Key

YQDJZASWOJHHGY-UHFFFAOYSA-N

Smiles

N#CC1=CC=C(C=C1Br)C(F)(F)F

InChI

InChI=1/C8H3BrF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H

Property Name	Value
Molecular Formula	C8H3BrF3N
Molecular Weight	248.94
AlogP	3.34
Hydrogen Bond Acceptor	1.0
Polar Surface Area	23.79
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H3BrF3N

Molecular Weight

248.94

AlogP

3.34

Hydrogen Bond Acceptor

1.0

Polar Surface Area

23.79

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	35764-15-9
NORMAN SUSDAT
FDA SRS	GUC2HQW3JD
PubChem	3015802

Resources

Reference

CAS NUMBER

35764-15-9

NORMAN SUSDAT

FDA SRS

GUC2HQW3JD

PubChem

3015802

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-BROMO-4-(TRIFLUOROMETHYL)BENZONITRILE

Structure

Physicochemical Descriptors

Cross References