EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0040331

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0040331


InChI Key	FVJQBZVCJVMBIP-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C=1C=C(C(NC2=CC(=CC=C2Cl)C(F)(F)F)=C(C1)C(F)(F)F)[N+](=O)[O-]
InChI	InChI=1/C14H6ClF6N3O4/c15-9-2-1-6(13(16,17)18)3-10(9)22-12-8(14(19,20)21)4-7(23(25)26)5-11(12)24(27)28/h1-5,22H

InChI Key

FVJQBZVCJVMBIP-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C=1C=C(C(NC2=CC(=CC=C2Cl)C(F)(F)F)=C(C1)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1/C14H6ClF6N3O4/c15-9-2-1-6(13(16,17)18)3-10(9)22-12-8(14(19,20)21)4-7(23(25)26)5-11(12)24(27)28/h1-5,22H

Property Name	Value
Molecular Formula	C14H8ClF6N3O4
Molecular Weight	429.0
AlogP	5.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	98.31
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C14H8ClF6N3O4

Molecular Weight

429.0

AlogP

5.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

98.31

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	62441-54-7
NORMAN SUSDAT
PubChem	12797626

Resources

Reference

CAS NUMBER

62441-54-7

NORMAN SUSDAT

PubChem

12797626

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

N-[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]-2,4-DINITRO-6-(TRIFLUOROMETHYL)ANILINE

Structure

Physicochemical Descriptors

Cross References