EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20584837

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20584837


InChI Key	CBCNBGCPSUHKHN-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC1=NC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC(Cl)=N1
InChI	InChI=1S/C21H12ClF26N3O2/c22-7-49-8(52-5-1-3-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(43,44)45)51-9(50-7)53-6-2-4-11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)21(46,47)48/h1-6H2

InChI Key

CBCNBGCPSUHKHN-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC1=NC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC(Cl)=N1

InChI

InChI=1S/C21H12ClF26N3O2/c22-7-49-8(52-5-1-3-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(43,44)45)51-9(50-7)53-6-2-4-11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)21(46,47)48/h1-6H2

Property Name	Value
Molecular Formula	C21H12Cl1F26N3O2
Molecular Weight	867.02
AlogP	10.32
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	18.0
Polar Surface Area	57.13
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C21H12Cl1F26N3O2

Molecular Weight

867.02

AlogP

10.32

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

18.0

Polar Surface Area

57.13

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	916770-15-5
NORMAN SUSDAT
PubChem	16218247
ChemSpider	17345683.0

Resources

Reference

CAS NUMBER

916770-15-5

NORMAN SUSDAT

PubChem

16218247

ChemSpider

17345683.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-CHLORO-4,6-BIS[(4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORONONYL)OXY]-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References