EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W5Z4B97LN3
EPA CompTox	DTXSID00188534

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W5Z4B97LN3

EPA CompTox

DTXSID00188534


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	GRDIVJPQARIBNZ-UHFFFAOYSA-N
Smiles	FC(F)C(F)(F)OC=1C=CC=CC1
InChI	InChI=1/C8H6F4O/c9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-5,7H

InChI Key

GRDIVJPQARIBNZ-UHFFFAOYSA-N

Smiles

FC(F)C(F)(F)OC=1C=CC=CC1

InChI

InChI=1/C8H6F4O/c9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-5,7H

Property Name	Value
Molecular Formula	C8H6F4O
Molecular Weight	194.04
AlogP	2.92
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6F4O

Molecular Weight

194.04

AlogP

2.92

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	350-57-2
NORMAN SUSDAT
FDA SRS	W5Z4B97LN3
PubChem	67692

Resources

Reference

CAS NUMBER

350-57-2

NORMAN SUSDAT

FDA SRS

W5Z4B97LN3

PubChem

67692


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1,1,2,2-TETRAFLUOROETHOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References