EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7028019

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7028019


InChI Key	KNFRYRRZMRETJX-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cccc(Oc2ccc(cc2Cl)C(F)(F)F)c1
InChI	InChI=1S/C15H10ClF3O3/c1-9(20)21-11-3-2-4-12(8-11)22-14-6-5-10(7-13(14)16)15(17,18)19/h2-8H,1H3

InChI Key

KNFRYRRZMRETJX-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cccc(Oc2ccc(cc2Cl)C(F)(F)F)c1

InChI

InChI=1S/C15H10ClF3O3/c1-9(20)21-11-3-2-4-12(8-11)22-14-6-5-10(7-13(14)16)15(17,18)19/h2-8H,1H3

Property Name	Value
Molecular Formula	C15H10Cl1F3O3
Molecular Weight	330.03
AlogP	5.08
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H10Cl1F3O3

Molecular Weight

330.03

AlogP

5.08

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	50594-77-9
NORMAN SUSDAT
PubChem	93253
ChemSpider	84190.0

Resources

Reference

CAS NUMBER

50594-77-9

NORMAN SUSDAT

PubChem

93253

ChemSpider

84190.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-CHLORO-1-(3-ACETOXYPHENOXY)-4-(TRIFLUOROMETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References