EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50893606

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50893606


InChI Key	QDQGMLOVCICKPV-UHFFFAOYSA-N
Smiles	FC(F)CNCc1ccc(Cl)nc1
InChI	InChI=1S/C8H9ClF2N2/c9-7-2-1-6(4-13-7)3-12-5-8(10)11/h1-2,4,8,12H,3,5H2

InChI Key

QDQGMLOVCICKPV-UHFFFAOYSA-N

Smiles

FC(F)CNCc1ccc(Cl)nc1

InChI

InChI=1S/C8H9ClF2N2/c9-7-2-1-6(4-13-7)3-12-5-8(10)11/h1-2,4,8,12H,3,5H2

Property Name	Value
Molecular Formula	C8H9Cl1F2N2
Molecular Weight	206.04
AlogP	2.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	24.92
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H9Cl1F2N2

Molecular Weight

206.04

AlogP

2.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

24.92

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1003859-14-0
NORMAN SUSDAT
PubChem	44604123
ChemSpider	34983401.0

Resources

Reference

CAS NUMBER

1003859-14-0

NORMAN SUSDAT

PubChem

44604123

ChemSpider

34983401.0

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

N-[(6-CHLORO-3-PYRIDINYL)METHYL]-2,2-DIFLUOROETHANAMINE

Structure

Physicochemical Descriptors

Cross References