EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZTZ6VCH4SH
EPA CompTox	DTXSID70213807

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZTZ6VCH4SH

EPA CompTox

DTXSID70213807


InChI Key	ACNBBQGAWMHXLA-UHFFFAOYSA-N
Smiles	N#CC=1C=CC=CC1OC(F)(F)F
InChI	InChI=1/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H

InChI Key

ACNBBQGAWMHXLA-UHFFFAOYSA-N

Smiles

N#CC=1C=CC=CC1OC(F)(F)F

InChI

InChI=1/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H

Property Name	Value
Molecular Formula	C8H4F3NO
Molecular Weight	187.02
AlogP	2.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	33.02
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H4F3NO

Molecular Weight

187.02

AlogP

2.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

33.02

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	63968-85-4
NORMAN SUSDAT
FDA SRS	ZTZ6VCH4SH
PubChem	2777232

Resources

Reference

CAS NUMBER

63968-85-4

NORMAN SUSDAT

FDA SRS

ZTZ6VCH4SH

PubChem

2777232

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-(TRIFLUOROMETHOXY)BENZONITRILE

Structure

Physicochemical Descriptors

Cross References