EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50432039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50432039


InChI Key	PIANCHDAVNRLDV-UHFFFAOYSA-N
Smiles	NC1=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C1Cl
InChI	InChI=1S/C9H5Cl2F6NO/c10-3-2-6(4(11)1-5(3)18)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2

InChI Key

PIANCHDAVNRLDV-UHFFFAOYSA-N

Smiles

NC1=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C1Cl

InChI

InChI=1S/C9H5Cl2F6NO/c10-3-2-6(4(11)1-5(3)18)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2

Property Name	Value
Molecular Formula	C9H5Cl2F6N1O1
Molecular Weight	326.97
AlogP	4.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	35.25
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C9H5Cl2F6N1O1

Molecular Weight

326.97

AlogP

4.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

35.25

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	103015-84-5
NORMAN SUSDAT
PubChem	9862220
ChemSpider	8037916.0

Resources

Reference

CAS NUMBER

103015-84-5

NORMAN SUSDAT

PubChem

9862220

ChemSpider

8037916.0

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

2,5-DICHLORO-4-(1,1,2,3,3,3-HEXAFLUOROPROPOXY)ANILINE

Structure

Physicochemical Descriptors

Cross References