EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20888983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20888983


InChI Key	CDIMJMNYIJEGBW-UHFFFAOYSA-N
Smiles	CN(C)c1nc(N)nc(OCC(F)(F)F)n1
InChI	InChI=1S/C7H10F3N5O/c1-15(2)5-12-4(11)13-6(14-5)16-3-7(8,9)10/h3H2,1-2H3,(H2,11,12,13,14)

InChI Key

CDIMJMNYIJEGBW-UHFFFAOYSA-N

Smiles

CN(C)c1nc(N)nc(OCC(F)(F)F)n1

InChI

InChI=1S/C7H10F3N5O/c1-15(2)5-12-4(11)13-6(14-5)16-3-7(8,9)10/h3H2,1-2H3,(H2,11,12,13,14)

Property Name	Value
Molecular Formula	C7H10F3N5O1
Molecular Weight	237.08
AlogP	0.29
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	77.89
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H10F3N5O1

Molecular Weight

237.08

AlogP

0.29

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

77.89

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	145963-84-4
NORMAN SUSDAT
PubChem	10933513
ChemSpider	9108749.0

Resources

Reference

CAS NUMBER

145963-84-4

NORMAN SUSDAT

PubChem

10933513

ChemSpider

9108749.0

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

1,3,5-TRIAZINE-2,4-DIAMINE, N2,N2-DIMETHYL-6-(2,2,2-TRIFLUOROETHOXY)-

Structure

Physicochemical Descriptors

Cross References