EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M5RD6UU23U
EPA CompTox	DTXSID30369975

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M5RD6UU23U

EPA CompTox

DTXSID30369975


InChI Key	XWCKIXLTBNGIHV-UHFFFAOYSA-N
Smiles	Fc1cc(C(Cl)=O)c(F)c(F)c1F
InChI	InChI=1S/C7HClF4O/c8-7(13)2-1-3(9)5(11)6(12)4(2)10/h1H

InChI Key

XWCKIXLTBNGIHV-UHFFFAOYSA-N

Smiles

Fc1cc(C(Cl)=O)c(F)c(F)c1F

InChI

InChI=1S/C7HClF4O/c8-7(13)2-1-3(9)5(11)6(12)4(2)10/h1H

Property Name	Value
Molecular Formula	C7H1Cl1F4O1
Molecular Weight	211.97
AlogP	2.62
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H1Cl1F4O1

Molecular Weight

211.97

AlogP

2.62

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94695-48-4
NORMAN SUSDAT
FDA SRS	M5RD6UU23U
PubChem	2733689
ChemSpider	2015465.0

Resources

Reference

CAS NUMBER

94695-48-4

NORMAN SUSDAT

FDA SRS

M5RD6UU23U

PubChem

2733689

ChemSpider

2015465.0

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

2,3,4,5-TETRAFLUOROBENZOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References